Gaussian 09 GINC-KIMIK2020 CBGUSER 000034726 EM64L-G09RevD.01 8-May-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 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1116.inp" -scrdir="/scratch/" chk=000034726.chk nprocshared=4 mem=7GB #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 000034726 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 29 4 7 8 5 13 14 6 15 9 16 10 17 18 11 19 20 12 21 22 23 24 25 26 27 28 30 31 32 1.4438 1.4369 1.4128 0.9721 1.5287 1.5305 1.5257 1.5119 1.095 1.0979 1.5188 1.096 1.518 1.098 1.5151 1.0951 1.0975 1.5171 1.0948 1.0989 1.5197 1.0968 1.0957 1.0938 1.0942 1.0961 1.0934 1.0936 1.0957 1.0946 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 7 3 3 3 5 5 13 2 2 2 4 4 6 1 1 1 5 5 9 3 3 3 10 10 17 3 3 3 11 11 19 6 6 6 12 12 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 30 30 31 1 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 12 12 12 12 12 12 6 29 4 7 8 7 8 8 5 13 14 13 14 14 4 6 15 6 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 108.8765 107.6737 106.2681 107.5513 108.6161 111.9658 111.9076 110.302 102.4522 114.0197 111.8765 112.4649 109.1492 106.8721 112.2909 111.4471 109.1693 101.3282 110.3169 112.1483 106.1232 109.6761 107.6982 113.3325 110.3592 109.4597 111.2658 112.1994 109.4259 110.0923 107.1692 106.4467 111.4403 112.7998 108.77 111.1032 108.4962 103.8509 111.7057 110.037 110.2142 108.1271 109.0509 107.5921 112.2404 112.6632 109.3219 108.9254 106.2697 107.0969 112.213 112.7131 109.2985 108.6354 106.789 106.8882 111.4698 111.0596 110.1323 108.3287 107.7698 107.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 29 29 29 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 4 7 8 5 9 16 4 6 15 5 13 14 5 13 14 5 13 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 6 15 2 6 15 2 6 15 1 9 16 1 9 16 1 9 16 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 6.0465 -114.0181 126.6058 18.3014 141.0678 -99.8879 -176.1069 -63.2064 61.2235 -27.7807 -149.5721 89.0056 89.376 -32.4155 -153.8378 -146.1906 92.018 -29.4044 -62.2761 173.8773 55.9622 -178.6595 57.494 -60.4212 56.0181 -67.8285 174.2564 -175.6705 58.5491 -56.1043 -58.6654 175.5542 60.9008 66.6901 -59.0903 -173.7436 156.3864 37.3641 -81.5944 -80.7667 160.211 41.2525 37.661 -81.3613 159.6802 -154.6701 84.906 -38.2592 -35.045 -155.4688 81.366 82.5918 -37.832 -160.9972 62.9544 -57.1526 -175.6497 -178.6582 61.2347 -57.2624 -54.9992 -175.1063 66.3966 -73.4647 49.9346 168.8822 51.5704 174.9697 -66.0827 166.9459 -69.6548 49.2928 -65.6483 57.3837 176.0854 61.0648 -175.9032 -57.2015 174.6233 -62.3448 56.3569 -61.8086 59.0916 178.6224 59.4128 -179.687 -60.1562 176.1244 -62.9754 56.5554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6086 LenP2D= 20772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00287 0.00371 0.00451 0.00476 0.00528 0.00531 0.00566 0.00864 0.03062 0.03516 0.03566 0.03622 0.03674 0.03896 0.04343 0.04843 0.04897 0.04979 0.05019 0.05414 0.05500 0.05589 0.05610 0.05670 0.05704 0.05737 0.05892 0.06089 0.06262 0.07181 0.07996 0.08417 0.08562 0.08675 0.08712 0.09751 0.12274 0.12308 0.12432 0.12518 0.14279 0.15517 0.15882 0.15983 0.15999 0.16000 0.16002 0.16013 0.16017 0.16111 0.16136 0.16557 0.18473 0.19700 0.21575 0.22308 0.23057 0.25105 0.27004 0.29486 0.29615 0.30314 0.30568 0.30697 0.30928 0.31161 0.33603 0.33890 0.33941 0.33992 0.34042 0.34060 0.34130 0.34148 0.34163 0.34232 0.34251 0.34267 0.34284 0.34298 0.34330 0.34407 0.34458 0.34515 0.35257 0.35907 0.38039 0.43261 0.52861 RFO step: Lambda=-6.69086184D-09. 1 2 0.00086225 0.00000058 0.00000137 0.00000135 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 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 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 2.86819 2.79369 2.77412 1.87194 2.94755 2.92839 2.92455 2.90800 2.08349 2.08935 2.92658 2.10152 2.89610 2.10610 2.91562 2.09466 2.09414 2.92011 2.08937 2.09338 2.91649 2.09380 2.10031 2.08910 2.08549 2.08888 2.08853 2.09058 2.08839 2.08520 2.09062 2.08841 1.90030 1.90265 1.83108 1.85287 1.86304 1.94919 1.96704 1.98736 1.83443 1.96200 1.94210 1.95966 1.87618 1.88811 1.89753 1.99031 1.93265 1.79371 1.94022 1.90543 1.81095 1.89680 1.92335 2.01831 1.88605 1.92464 1.99651 1.89910 1.87648 1.92032 1.90723 1.85880 1.99829 1.89487 1.87838 1.91767 1.91363 1.85528 1.97207 1.88909 1.89406 1.91943 1.91431 1.87196 1.95188 1.92224 1.93212 1.88691 1.87656 1.89223 1.94858 1.94818 1.92884 1.88209 1.87695 1.87602 1.92117 1.93793 1.94298 1.88283 1.89344 1.88369 -0.16905 -2.23506 1.92214 0.52496 2.68180 -1.49059 3.06046 -1.23307 0.92407 -0.25746 -2.39411 1.76815 1.74222 -0.39442 -2.51536 -2.27786 1.86868 -0.25225 -1.00904 3.11896 1.11235 -2.99524 1.13277 -0.87384 1.03551 -1.11967 -3.12628 3.11633 0.96659 -1.03474 -1.16571 2.96775 0.96642 1.07767 -1.07206 -3.07339 2.68041 0.56534 -1.47098 -1.46462 2.70349 0.66717 0.60993 -1.50514 2.74173 -2.72013 1.48787 -0.67831 -0.66972 -2.74491 1.37210 1.39128 -0.68391 -2.85009 1.12923 -1.00079 -3.02693 -3.12670 1.02647 -0.99967 -0.98076 -3.11078 1.14626 -1.17128 0.92730 3.01972 0.97245 3.07103 -1.11973 3.00750 -1.17711 0.91531 -1.12356 0.98448 3.07133 1.01384 3.12188 -1.07445 3.04682 -1.12833 0.95852 -1.01530 1.06843 -3.11556 1.09760 -3.10186 -1.00266 -3.13091 -1.04718 1.05202 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 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 0.00001 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 0.00001 -0.00008 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00001 0.00002 -0.00012 0.00009 0.00007 -0.00006 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00010 -0.00002 0.00008 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00125 -0.00129 -0.00128 0.00102 0.00099 0.00102 0.00050 0.00050 0.00054 0.00100 0.00099 0.00103 0.00091 0.00090 0.00094 0.00092 0.00091 0.00095 -0.00014 -0.00017 -0.00018 -0.00014 -0.00016 -0.00017 -0.00011 -0.00014 -0.00014 -0.00010 -0.00007 -0.00009 -0.00006 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00039 -0.00042 -0.00041 -0.00038 -0.00041 -0.00040 -0.00043 -0.00047 -0.00046 -0.00038 -0.00031 -0.00033 -0.00037 -0.00030 -0.00032 -0.00041 -0.00034 -0.00036 0.00012 0.00014 0.00013 0.00000 0.00003 0.00001 0.00004 0.00006 0.00005 0.00017 0.00019 0.00017 0.00022 0.00024 0.00022 0.00023 0.00024 0.00023 -0.00011 -0.00012 -0.00011 -0.00014 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 0.00009 0.00011 0.00011 0.00006 0.00009 0.00008 0.00008 0.00010 0.00009 0.00004 -0.00006 -0.00004 0.00000 0.00004 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00006 0.00003 -0.00005 0.00001 0.00000 0.00006 0.00006 0.00001 -0.00007 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00001 0.00006 0.00003 -0.00001 -0.00009 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 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0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00006 -0.00003 -0.00009 0.00003 0.00007 -0.00007 0.00007 0.00009 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00009 0.00004 0.00011 0.00002 -0.00007 -0.00001 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00002 -0.00007 0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00144 -0.00147 -0.00151 0.00111 0.00111 0.00119 0.00046 0.00046 0.00045 0.00120 0.00118 0.00121 0.00112 0.00109 0.00113 0.00122 0.00119 0.00123 -0.00016 -0.00021 -0.00021 -0.00011 -0.00015 -0.00016 -0.00014 -0.00018 -0.00019 -0.00007 -0.00001 -0.00007 -0.00013 -0.00006 -0.00013 -0.00002 0.00004 -0.00002 -0.00054 -0.00058 -0.00053 -0.00050 -0.00054 -0.00049 -0.00053 -0.00057 -0.00051 -0.00032 -0.00031 -0.00026 -0.00031 -0.00030 -0.00026 -0.00034 -0.00033 -0.00029 0.00032 0.00035 0.00033 0.00025 0.00028 0.00026 0.00016 0.00020 0.00017 0.00060 0.00060 0.00059 0.00066 0.00066 0.00065 0.00067 0.00067 0.00066 -0.00027 -0.00029 -0.00027 -0.00030 -0.00032 -0.00030 -0.00028 -0.00031 -0.00029 0.00033 0.00036 0.00035 0.00030 0.00032 0.00032 0.00033 0.00036 0.00035 2.86825 2.79355 2.77411 1.87195 2.94762 2.92838 2.92456 2.90807 2.08349 2.08936 2.92657 2.10153 2.89610 2.10615 2.91560 2.09466 2.09414 2.92012 2.08938 2.09338 2.91651 2.09380 2.10030 2.08910 2.08550 2.08888 2.08853 2.09058 2.08838 2.08520 2.09062 2.08841 1.90018 1.90259 1.83105 1.85278 1.86307 1.94926 1.96697 1.98743 1.83452 1.96200 1.94206 1.95963 1.87617 1.88811 1.89752 1.99035 1.93266 1.79370 1.94022 1.90539 1.81087 1.89683 1.92347 2.01834 1.88598 1.92463 1.99656 1.89913 1.87641 1.92031 1.90721 1.85883 1.99822 1.89490 1.87842 1.91764 1.91364 1.85530 1.97204 1.88908 1.89407 1.91943 1.91433 1.87198 1.95189 1.92227 1.93208 1.88690 1.87658 1.89223 1.94854 1.94817 1.92886 1.88210 1.87697 1.87603 1.92113 1.93793 1.94297 1.88287 1.89345 1.88369 -0.17049 -2.23652 1.92062 0.52607 2.68291 -1.48940 3.06091 -1.23261 0.92452 -0.25626 -2.39293 1.76936 1.74334 -0.39333 -2.51423 -2.27664 1.86987 -0.25103 -1.00920 3.11876 1.11214 -2.99534 1.13262 -0.87400 1.03537 -1.11986 -3.12647 3.11625 0.96658 -1.03481 -1.16583 2.96768 0.96629 1.07765 -1.07202 -3.07341 2.67986 0.56475 -1.47151 -1.46512 2.70295 0.66669 0.60940 -1.50570 2.74121 -2.72044 1.48755 -0.67857 -0.67003 -2.74521 1.37184 1.39094 -0.68425 -2.85037 1.12955 -1.00044 -3.02660 -3.12645 1.02675 -0.99941 -0.98060 -3.11059 1.14644 -1.17068 0.92790 3.02031 0.97311 3.07170 -1.11908 3.00817 -1.17643 0.91598 -1.12383 0.98419 3.07106 1.01355 3.12156 -1.07475 3.04653 -1.12863 0.95823 -1.01497 1.06878 -3.11520 1.09790 -3.10153 -1.00234 -3.13058 -1.04682 1.05238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.003800 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738857e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 29 4 7 8 5 13 14 6 15 9 16 10 17 18 11 19 20 12 21 22 23 24 25 26 27 28 30 31 32 1.5178 1.4784 1.468 0.9906 1.5598 1.5496 1.5476 1.5388 1.1025 1.1056 1.5487 1.1121 1.5325 1.1145 1.5429 1.1084 1.1082 1.5453 1.1056 1.1078 1.5433 1.108 1.1114 1.1055 1.1036 1.1054 1.1052 1.1063 1.1051 1.1034 1.1063 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 1 1 1 4 4 7 3 3 3 5 5 13 2 2 2 4 4 6 1 1 1 5 5 9 3 3 3 10 10 17 3 3 3 11 11 19 6 6 6 12 12 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 30 30 31 1 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 12 12 12 12 12 12 6 29 4 7 8 7 8 8 5 13 14 13 14 14 4 6 15 6 15 15 5 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 108.8794 109.0139 104.9134 106.1618 106.7442 111.6801 112.703 113.8673 105.1053 112.4144 111.2744 112.2804 107.4972 108.181 108.7202 114.0364 110.7324 102.7723 111.1665 109.173 103.7599 108.6785 110.2001 115.6409 108.0628 110.2738 114.3918 108.8102 107.5144 110.0263 109.2763 106.5016 114.4937 108.5679 107.6231 109.8744 109.6426 106.2996 112.9915 108.2369 108.5216 109.9755 109.6817 107.2555 111.8347 110.1364 110.7021 108.1121 107.5187 108.4167 111.6454 111.6222 110.5147 107.8358 107.5415 107.4877 110.075 111.0351 111.3248 107.8783 108.4862 107.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 29 29 29 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 4 7 8 5 9 16 4 6 15 5 13 14 5 13 14 5 13 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 6 15 2 6 15 2 6 15 1 9 16 1 9 16 1 9 16 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -9.686 -128.0593 110.1302 30.0782 153.6561 -85.4048 175.3513 -70.6496 52.9453 -14.7514 -137.1722 101.3074 99.8221 -22.5988 -144.1192 -130.5117 107.0674 -14.453 -57.8137 178.7035 63.7331 -171.6143 64.9029 -50.0675 59.3303 -64.1525 -179.1228 178.5523 55.3818 -59.286 -66.7901 170.0394 55.3716 61.7462 -61.4243 -176.0921 153.576 32.3913 -84.2812 -83.9166 154.8988 38.2263 34.9465 -86.2381 157.0894 -155.8517 85.2485 -38.8643 -38.372 -157.2717 78.6155 79.7145 -39.1852 -163.298 64.7002 -57.341 -173.4301 -179.1466 58.8122 -57.2769 -56.1936 -178.2348 65.6761 -67.1092 53.1306 173.0175 55.7173 175.9571 -64.156 172.3168 -67.4434 52.4435 -64.3752 56.4067 175.9743 58.089 178.8708 -61.5616 174.5697 -64.6484 54.9192 -58.1725 61.2164 -178.5082 62.8879 -177.7233 -57.4479 -179.3877 -59.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583549 0.000000 1.443763 3.628298 0.000000 2.378627 2.429396 1.528684 0.000000 2.362943 1.412751 2.370515 1.511876 0.000000 1.436850 2.423197 2.343351 2.344089 1.518839 0.000000 2.399910 4.531493 1.530497 2.535665 3.168546 3.348216 0.000000 2.412170 4.726334 1.525701 2.530822 3.678506 3.467366 2.508104 0.000000 2.416125 3.209087 3.574891 3.707033 2.537233 1.518003 4.168406 4.774496 0.000000 2.899548 5.821470 2.513984 3.877903 4.420276 4.163361 1.515122 2.931137 4.739414 0.000000 3.765140 5.344310 2.514220 2.991353 4.436345 4.655762 3.044497 1.517051 6.028538 3.621493 0.000000 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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 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 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13229 0.85937 0.93452 0.93990 0.95616 1.16039 1.33272 0.16508 0.37698 0.44432 1.13227 0.85950 0.94376 0.89642 1.00431 1.13076 1.33762 0.20310 0.39006 0.50354 1.17443 0.81391 0.74669 0.43717 0.79803 0.83894 0.89651 -0.11181 -0.07679 -0.01128 1.17420 0.81408 0.72373 0.65293 0.87757 0.89683 0.93510 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1.0209 1.1918 -68.0428 -83.9414 -74.6697 -0.6889 -1.9274 0.5978 7.5085 -8.3901 0.8816 -0.6889 -1.9274 0.5978 -33.2395 9.9142 -0.2207 3.6136 -11.2573 3.7417 -3.0396 -5.6016 0.2477 0.5802 -1846.6736 -987.8024 -394.1038 69.1310 -26.3336 -12.0918 -2.1388 -4.2282 -1.6564 -464.1377 -377.4541 -219.3715 -11.9942 -8.4083 9.4832 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689723 0.000000 1.517783 3.713479 0.000000 2.440308 2.443999 1.559774 0.000000 2.381826 1.468001 2.460068 1.538848 0.000000 1.478359 2.530905 2.437482 2.412508 1.548681 0.000000 2.452428 4.743729 1.549636 2.572960 3.380565 3.554117 0.000000 2.460122 4.665248 1.547606 2.586756 3.680372 3.397546 2.595611 0.000000 2.446514 3.360728 3.736342 3.807785 2.607915 1.532548 4.518774 4.758030 0.000000 2.953931 6.035187 2.599349 3.967306 4.605681 4.342736 1.542880 3.140321 5.037770 0.000000 3.881952 5.435815 2.601125 3.199778 4.621025 4.724322 3.166184 1.545255 6.157544 3.804196 0.000000 3.014167 4.701238 4.504694 4.937578 3.975621 2.564822 5.306815 5.184497 1.543342 5.441717 6.704925 0.000000 3.317116 2.927199 2.227092 1.102536 2.206844 3.376285 2.630294 3.251881 4.631670 4.163485 3.444290 5.866256 0.000000 3.055316 2.475567 2.215126 1.105639 2.147924 2.843301 3.457966 2.606845 4.331279 4.762442 3.031452 5.340494 1.788499 0.000000 2.785551 2.132507 2.922275 2.200138 1.112076 2.183203 3.346183 4.364384 2.721003 4.539572 5.256675 4.204568 2.452778 3.060665 0.000000 2.136706 2.630389 2.908367 2.782082 2.170450 1.114500 4.283655 3.405673 2.185062 5.047264 4.713018 2.795867 3.849634 2.771349 3.076242 0.000000 3.422153 5.166631 2.176629 2.842222 3.961587 4.407238 1.108447 2.868157 5.497157 2.186426 2.853474 6.355203 2.541865 3.587644 3.953676 5.036537 0.000000 2.682210 4.473777 2.159403 2.701792 3.100415 3.487131 1.108172 3.522422 4.207910 2.176557 4.150799 5.189770 2.598369 3.760938 2.714488 4.408750 1.776093 0.000000 2.634665 5.527297 2.169625 3.521105 4.424151 3.839213 2.840777 1.105649 4.985029 2.795451 2.184473 5.127016 4.183992 3.664600 5.005996 3.891813 3.254442 3.829934 0.000000 2.653908 4.363155 2.158774 2.762928 3.637185 3.194887 3.522551 1.107767 4.588603 4.114680 2.183072 4.921962 3.630050 2.423163 4.526019 2.846362 3.863708 4.308296 1.771190 0.000000 2.648316 3.795227 3.841020 3.996850 2.834559 2.153866 4.239646 5.076367 1.107989 4.687352 6.410484 2.185837 4.627322 4.746790 2.510016 3.087400 5.242077 3.714657 5.252238 5.136745 0.000000 3.401427 3.093254 4.524818 4.247996 2.828621 2.160131 5.375452 5.550642 1.111438 6.050478 6.876516 2.184634 5.015177 4.650431 2.932114 2.541068 6.276021 4.976575 5.904835 5.260177 1.787042 0.000000 3.456539 6.613093 2.940593 4.399215 5.249754 4.903932 2.207123 2.903303 5.738624 1.105505 3.356796 5.989062 4.641894 4.998835 5.363967 5.418734 2.525781 3.107535 2.322946 3.915999 5.542775 6.766744 0.000000 2.553461 5.980829 2.806845 4.215183 4.531389 3.945771 2.184202 3.408609 4.382395 1.103595 4.420452 4.573496 4.622199 5.011045 4.463425 4.670024 3.100306 2.564004 2.919443 4.189945 4.029731 5.455587 1.788469 0.000000 3.907952 6.775387 3.547033 4.751787 5.339523 5.216164 2.192753 4.178919 5.766365 1.105386 4.643887 6.214508 4.749886 5.627919 5.078214 6.017188 2.562413 2.476369 3.855257 5.187152 5.239111 6.754578 1.783175 1.791814 0.000000 4.261715 6.071135 2.918734 3.678128 5.111380 5.285709 2.902686 2.206623 6.629639 3.361457 1.105203 7.202677 3.685903 3.774300 5.551232 5.465904 2.339241 3.921046 2.535844 3.112021 6.711062 7.419341 2.833927 4.186642 4.010705 0.000000 4.242056 4.964756 2.858308 2.875505 4.376902 4.797815 3.509400 2.207155 6.298752 4.486493 1.106287 7.041485 2.932436 2.513286 5.042416 4.754561 3.054090 4.313589 3.114549 2.575711 6.572736 6.874213 4.229090 5.130352 5.264543 1.787269 0.000000 4.651948 6.229772 3.548131 4.156936 5.520270 5.474021 4.184566 2.192268 6.899641 4.602081 1.105126 7.282205 4.476605 3.800064 6.244583 5.287488 3.897303 5.207172 2.540916 2.496237 7.252786 7.614947 3.958141 5.150834 5.451997 1.782982 1.783243 0.000000 4.136075 0.990587 4.436150 3.307815 2.020848 2.804214 5.385973 5.467920 3.165655 6.592469 6.351087 4.525025 3.769270 3.440171 2.357244 2.958403 5.909066 4.980440 6.243794 5.144375 3.585259 2.599261 7.254318 6.415884 7.288538 6.964774 5.932456 7.145618 0.000000 2.672830 5.236680 4.175085 4.946615 4.270082 2.806468 4.836039 4.726296 2.183708 4.701492 6.262710 1.103439 5.862645 5.409195 4.487996 3.117110 5.910053 4.856764 4.461969 4.605134 2.543148 3.100311 5.169515 3.750904 5.477429 6.667369 6.754975 6.801885 5.228056 0.000000 3.455802 4.780007 4.849337 5.188153 4.295041 2.846133 5.886987 5.276891 2.198077 6.087461 6.783303 1.106310 6.206472 5.366247 4.756628 2.623317 6.875505 5.901645 5.256757 4.791311 3.110782 2.537501 6.494938 5.275233 6.962265 7.420843 7.092922 7.233209 4.627331 1.786345 0.000000 3.993511 5.452198 5.490249 5.889537 4.800444 3.524922 6.142826 6.247501 2.200849 6.187302 7.766029 1.105137 6.754846 6.350725 4.854453 3.821046 7.217003 5.902262 6.144087 6.023105 2.527907 2.543030 6.803397 5.249494 6.845713 8.213463 8.104188 8.362135 5.112246 1.792268 1.788275 0.000000 1.1288260 0.6344798 0.5086245 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6066 LenP2D= 20574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.414263767947 -542.515795722257 -0.101531954310 -542.758749756668 -0.242954034411 -542.762548624270 -0.003798867603 -542.765698404781 -0.003149780511 -542.765756438843 -0.000058034062 -542.765762372854 -0.000005934012 -542.765763159545 -0.000000786691 -542.765711220494 0.000051939051 -542.765711564902 -0.000000344409 -542.765711558161 0.000000006741 -542.765711573618 -0.000000015457 -542.765711574187 -0.000000000569 -542.765711574270 -0.000000000083 -542.765711574276 -0.000000000005 -542.765711574 15 5.409646989000e+02 -2.887906318595e+03 9.929709022178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33551992e-01 6.29816734e-02 4.01664666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 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 -0.005498539 0.025647917 -0.008297800 -0.002451033 -0.032807151 -0.007791212 0.030589783 -0.005827323 0.003110552 0.003201626 -0.013555952 0.003582456 0.008719950 0.005848816 -0.000083183 -0.019116972 0.008190385 0.005249551 -0.005237040 0.004806344 0.005368234 -0.003984641 -0.006644632 -0.010230990 0.001570901 0.007182038 -0.002383881 0.008282325 0.012361044 0.009039538 0.013282036 0.000603596 -0.006280537 -0.006252934 0.006312964 -0.001829849 0.003509568 -0.000186219 0.003876801 -0.001773053 -0.001712925 -0.005665253 -0.000300235 0.008863646 0.008603749 -0.004620954 -0.009172002 -0.006255285 0.004887385 -0.005322170 0.000789420 -0.006283135 -0.003973343 0.004039086 0.000794622 0.006582481 0.003774468 -0.005523876 -0.003562179 -0.004044838 0.003586885 -0.000891431 0.007493439 -0.006890484 -0.007426311 0.001757609 0.005216984 0.001069966 -0.004824043 -0.004945143 0.000416194 -0.004116439 0.001803474 0.004963969 0.005805449 0.003529934 0.001432251 0.006504724 -0.002475350 -0.005886582 0.002137968 0.005930019 -0.001185223 -0.004530788 -0.017080382 -0.001186571 0.002691622 0.005319827 0.002005398 -0.001015151 -0.001700970 -0.001766075 -0.007170694 -0.006090576 0.004819079 0.000695276 0.032807151 0.007976859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.782341904062 -542.782444803380 -0.000102899317 -542.782445296044 -0.000000492664 -542.782409663177 0.000035632867 -542.782409744408 -0.000000081231 -542.782410042361 -0.000000297954 -542.782410091055 -0.000000048693 -542.782410100732 -0.000000009677 -542.782410100884 -0.000000000152 -542.782410100919 -0.000000000035 -542.782410100905 0.000000000014 -542.782410101 11 5.399609020229e+02 -2.847581341832e+03 9.735532930620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763860 -18.746032 -9.950872 -9.947881 -9.937979 -9.896164 -9.891903 -9.887799 -9.886024 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0.868381 0.902362 0.918201 0.929598 0.939062 0.963148 0.973298 0.985458 1.020618 1.031363 1.039898 1.062104 1.067692 1.092142 1.101742 1.110388 1.120761 1.140241 1.156448 1.163823 1.176065 1.182554 1.203526 1.216498 1.232679 1.258743 1.279853 1.353834 1.382078 1.419211 1.469432 1.728713 1.845529 22.437543 22.522562 22.576791 22.594779 22.621634 22.637786 22.662536 22.680678 22.689325 22.694238 41.516750 41.613961 29.118281 29.117271 15.959093 15.961014 15.958476 15.957518 15.955055 15.957131 15.957171 15.957588 15.957509 15.957313 2.426075 2.452466 1.422440 1.713000 1.414245 1.374838 1.488972 1.461554 1.304070 1.516480 1.394578 1.513922 1.383991 1.109287 1.109357 1.010631 1.099844 1.261816 1.236193 1.095684 1.102807 1.153543 1.302729 1.523437 1.133075 1.255253 1.263837 1.388288 1.161241 1.171774 1.627455 1.414561 1.504382 1.884826 2.255283 2.235095 1.582158 1.846387 1.214095 1.122335 1.163512 1.439262 1.245496 1.303449 1.229413 1.074376 1.295968 1.214977 1.112509 1.167218 1.163978 1.307188 1.096206 1.113954 1.256367 1.077695 1.092485 1.379358 1.082147 1.324682 1.234404 1.224471 1.441677 1.582825 1.307779 1.545493 1.463967 1.544461 1.686845 1.307099 1.310497 1.421760 1.586226 1.648310 1.645132 1.570079 1.758787 2.009638 1.502871 1.968334 2.194287 1.934575 2.667392 2.031265 2.031986 2.152349 2.242147 2.538294 2.237181 2.163750 2.160589 1.763218 1.960310 1.815233 1.922572 2.041438 1.876987 1.845295 2.218732 2.408005 2.632561 3.021148 2.894775 2.821448 3.010746 2.912825 2.866362 2.929846 3.019036 2.906246 2.979094 2.988487 2.839653 2.818431 2.674116 2.742249 2.617692 2.634389 2.648484 2.631474 2.642194 2.683052 2.650947 2.661737 2.749059 2.792724 2.703735 2.869907 2.918343 2.893022 2.826397 2.897177 2.884092 3.097202 4.847632 5.409325 57.418469 57.418471 57.408571 57.406452 57.396695 57.395803 57.375469 57.380738 57.379135 57.391366 105.847734 105.841579 5.399609020229D+02 PT2293.600S Mon May 8 18:13:29 2017 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 O O 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 -0.301734 -0.401351 0.494217 -0.594933 -0.202832 -0.054788 -0.455534 -0.505516 -0.381713 -0.745636 -0.732886 -0.707411 0.242619 0.249975 0.225467 0.219376 0.217363 0.206749 0.243621 0.219013 0.214323 0.174510 0.218681 0.252475 0.212158 0.227505 0.241459 0.220172 0.335926 0.247187 0.207712 0.213826 0.00000 -9.89616 -9.89190 -9.88780 -9.88602 -9.88219 -9.87788 -9.87283 -0.93489 -0.91564 -0.73174 -0.70622 -0.68197 -0.66937 -0.62371 -0.57379 -0.55591 -0.53715 -0.51631 -0.48189 -0.46807 -0.42896 -0.41443 -0.39957 -0.39375 -0.37794 -0.36450 -0.35602 -0.35519 -0.35406 -0.33272 -0.32350 -0.31693 -0.30795 -0.30383 -0.30011 -0.29584 -0.29236 -0.27874 -0.27327 -0.27174 -0.25708 -0.21907 -0.19115 0.02741 0.06261 0.07631 0.08931 0.10211 0.10506 0.10768 0.11287 0.12448 0.13032 0.13603 0.14350 0.14965 0.15744 0.16083 0.16494 0.16692 0.17537 0.17978 0.18222 0.18614 0.18799 0.19405 0.19792 0.20733 0.21860 0.22890 0.23019 0.23527 0.25129 0.25300 0.26537 0.27022 0.28586 0.29113 0.29739 0.30177 0.30974 0.32329 0.32983 0.35029 0.35846 0.36425 0.37688 0.39218 0.41054 0.41319 0.42517 0.42876 0.44767 0.45065 0.46384 0.48585 0.49401 0.52351 0.53289 0.54686 0.55452 0.58989 0.60130 0.64290 0.65459 0.71751 0.74956 0.79534 0.84405 0.86104 0.86838 0.90236 0.91820 0.92960 0.93906 0.96315 0.97330 0.98546 1.02062 1.03136 1.03990 1.06210 1.06769 1.09214 1.10174 1.11039 1.12076 1.14024 1.15645 1.16382 1.17606 1.18255 1.20353 1.21650 1.23268 1.25874 1.27985 1.35383 1.38208 1.41921 1.46943 1.72871 1.84553 22.43754 22.52256 22.57679 22.59478 22.62163 22.63779 22.66254 22.68068 22.68932 22.69424 41.51675 41.61396 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76386 -18.74603 -9.95087 -9.94788 -9.93798 -9.89616 -9.89190 -9.88780 -9.88602 -9.88219 -9.87788 -9.87283 -0.93489 -0.91564 -0.73174 -0.70622 -0.68197 -0.66937 -0.62371 -0.57379 -0.55591 -0.53715 -0.51631 -0.48189 -0.46807 -0.42896 -0.41443 -0.39957 -0.39375 -0.37794 -0.36450 -0.35602 -0.35519 -0.35406 -0.33272 -0.32350 -0.31693 -0.30795 -0.30383 -0.30011 -0.29584 -0.29236 -0.27874 -0.27327 -0.27174 -0.25708 -0.21907 -0.19115 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85928 0.94178 0.95856 0.94121 1.11605 1.33643 0.20248 0.37911 0.46219 1.13237 0.85944 0.94752 0.91292 1.01205 1.09978 1.32255 0.23324 0.39799 0.51093 1.17457 0.81388 0.74601 0.48413 0.76907 0.81465 0.89069 -0.07613 -0.06171 -0.02738 1.17426 0.81411 0.72295 0.67004 0.85949 0.88672 0.93366 0.11396 0.12680 0.26598 1.17446 0.81400 0.74276 0.56149 0.85361 0.76389 0.92194 0.10079 0.05948 0.17221 1.17448 0.81400 0.74525 0.54285 0.78547 0.82812 0.92676 0.00647 0.04636 0.13733 1.17430 0.81416 0.72565 0.63881 0.90971 0.87233 0.87594 0.16922 0.10268 0.16111 1.17430 0.81418 0.72587 0.64143 0.86789 0.91686 0.87562 0.09143 0.20708 0.15454 1.17429 0.81421 0.72684 0.61410 0.88036 0.88009 0.90089 0.12719 0.09765 0.16375 1.17424 0.81436 0.72309 0.69285 0.92466 0.86654 0.91679 0.23765 0.14702 0.22410 1.17424 0.81439 0.72331 0.69231 0.87914 0.90554 0.92064 0.16093 0.21082 0.23004 1.17425 0.81437 0.72462 0.68837 0.92675 0.88893 0.88916 0.23169 0.18016 0.17904 0.51436 0.25378 0.51026 0.24593 0.51611 0.27357 0.51355 0.28859 0.51397 0.28305 0.51409 0.28099 0.51400 0.25834 0.51412 0.27322 0.51148 0.28058 0.51247 0.31238 0.51244 0.27542 0.50787 0.24385 0.51121 0.27999 0.51225 0.26634 0.51211 0.26193 0.51054 0.27083 0.49037 0.17443 0.50856 0.24610 0.51068 0.28342 0.51148 0.27712 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 O O 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 -0.329525 -0.428779 0.472236 -0.567956 -0.164635 -0.007082 -0.443920 -0.469189 -0.379367 -0.721298 -0.711355 -0.697348 0.231855 0.243812 0.210313 0.197861 0.202982 0.204918 0.227657 0.212652 0.207935 0.175151 0.212132 0.248283 0.208802 0.221418 0.225960 0.218634 0.335206 0.245349 0.205892 0.211403 0.00000 -2.57214829e-01 -2.89650521e-02 3.22486701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6538 -0.0736 0.8197 1.0511 -67.2523 -83.7781 -74.3222 0.3216 -1.7987 -0.1358 7.8652 -8.6605 0.7953 0.3216 -1.7987 -0.1358 -34.8137 7.2825 -4.9981 -0.2063 -14.0394 2.5156 -2.9114 -5.8021 -0.7156 2.2430 -1914.1458 -1023.7076 -453.6651 66.5295 -48.2126 -9.6928 -3.0437 -29.8948 -0.4345 -465.7438 -400.4690 -236.4408 -13.1668 -17.2970 7.1566 0 -542.7824101 3.901E-9 1.119E-5 5.8476207,-6.4389,0.5912793,0.2391357,-1.3372565,-0.1009664 C01 [X(C10H20O2)] -0.2572148 -0.0289651 0.3224867 @ -0.000031742 -0.000023192 0.000003558 0.000013776 0.000006480 -0.000007643 0.000022667 -0.000004757 -0.000011451 0.000008786 -0.000007092 0.000001832 -0.000023032 -0.000032258 -0.000013043 0.000034718 0.000048391 0.000009251 0.000009428 0.000004631 0.000009646 -0.000020101 0.000008845 -0.000007923 -0.000012571 -0.000009845 0.000008649 0.000003328 -0.000009044 0.000008713 0.000009152 0.000001248 -0.000004867 -0.000001569 0.000006658 -0.000001375 -0.000001350 -0.000002854 -0.000009254 0.000003425 0.000005383 -0.000017402 0.000002151 -0.000005480 -0.000000237 -0.000000320 -0.000006835 -0.000011904 0.000000642 -0.000004061 0.000002162 -0.000006151 -0.000007859 -0.000002996 0.000004029 0.000009751 0.000003862 -0.000000434 0.000011177 -0.000002449 0.000000291 -0.000004768 0.000004163 0.000004216 -0.000004832 -0.000000298 -0.000006769 0.000000451 0.000005261 -0.000004703 -0.000000437 0.000013278 0.000000594 -0.000009665 0.000012916 -0.000000534 0.000008361 -0.000001862 -0.000001368 0.000006300 -0.000007718 -0.000000333 0.000011396 -0.000004442 -0.000001162 -0.000000893 -0.000012263 0.000001259 0.000000432 0.000013418 -0.000004628 0.000004070 0.000007619 -0.000001692 0.000000298 0.000012797 152.1058 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000034726 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1892.inp" -scrdir="/scratch/" chk=000034726-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 000034726 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000025 0.048898 0.019366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.109204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.2847284256 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689723 0.000000 1.517784 3.713479 0.000000 2.440308 2.444000 1.559775 0.000000 2.381827 1.468001 2.460068 1.538848 0.000000 1.478359 2.530905 2.437483 2.412509 1.548682 0.000000 2.452428 4.743728 1.549635 2.572960 3.380564 3.554116 0.000000 2.460122 4.665247 1.547605 2.586755 3.680371 3.397546 2.595610 0.000000 2.446514 3.360728 3.736343 3.807785 2.607915 1.532548 4.518774 4.758030 0.000000 2.953931 6.035187 2.599348 3.967306 4.605681 4.342736 1.542880 3.140321 5.037771 0.000000 3.881952 5.435815 2.601125 3.199778 4.621025 4.724322 3.166184 1.545256 6.157544 3.804196 0.000000 3.014167 4.701238 4.504695 4.937579 3.975622 2.564822 5.306815 5.184497 1.543342 5.441718 6.704925 0.000000 3.317115 2.927199 2.227091 1.102534 2.206843 3.376284 2.630294 3.251880 4.631670 4.163484 3.444290 5.866255 0.000000 3.055316 2.475567 2.215126 1.105639 2.147925 2.843301 3.457965 2.606844 4.331279 4.762441 3.031451 5.340494 1.788499 0.000000 2.785551 2.132507 2.922274 2.200138 1.112076 2.183203 3.346182 4.364383 2.721004 4.539572 5.256674 4.204568 2.452777 3.060665 0.000000 2.136706 2.630389 2.908369 2.782083 2.170451 1.114501 4.283655 3.405673 2.185063 5.047264 4.713019 2.795867 3.849633 2.771349 3.076242 0.000000 3.422153 5.166631 2.176628 2.842222 3.961587 4.407238 1.108447 2.868157 5.497157 2.186425 2.853475 6.355203 2.541865 3.587644 3.953675 5.036538 0.000000 2.682211 4.473777 2.159403 2.701793 3.100416 3.487131 1.108172 3.522422 4.207911 2.176556 4.150799 5.189771 2.598370 3.760938 2.714488 4.408750 1.776093 0.000000 2.634665 5.527297 2.169625 3.521105 4.424151 3.839213 2.840777 1.105649 4.985028 2.795450 2.184473 5.127016 4.183991 3.664599 5.005995 3.891813 3.254442 3.829933 0.000000 2.653908 4.363155 2.158774 2.762929 3.637185 3.194887 3.522550 1.107767 4.588603 4.114679 2.183072 4.921961 3.630050 2.423163 4.526018 2.846362 3.863709 4.308297 1.771190 0.000000 2.648316 3.795227 3.841021 3.996850 2.834559 2.153867 4.239646 5.076367 1.107990 4.687353 6.410485 2.185838 4.627322 4.746791 2.510016 3.087401 5.242077 3.714658 5.252237 5.136745 0.000000 3.401427 3.093254 4.524818 4.247997 2.828622 2.160131 5.375452 5.550641 1.111438 6.050478 6.876516 2.184634 5.015177 4.650431 2.932114 2.541068 6.276021 4.976576 5.904834 5.260177 1.787042 0.000000 3.456539 6.613093 2.940593 4.399215 5.249755 4.903932 2.207123 2.903303 5.738624 1.105505 3.356796 5.989063 4.641894 4.998834 5.363967 5.418735 2.525781 3.107535 2.322946 3.915999 5.542775 6.766745 0.000000 2.553461 5.980829 2.806844 4.215183 4.531389 3.945770 2.184202 3.408608 4.382395 1.103595 4.420452 4.573496 4.622199 5.011044 4.463424 4.670025 3.100306 2.564003 2.919442 4.189945 4.029731 5.455587 1.788469 0.000000 3.907953 6.775388 3.547033 4.751788 5.339523 5.216165 2.192753 4.178920 5.766365 1.105387 4.643888 6.214510 4.749886 5.627919 5.078214 6.017189 2.562413 2.476369 3.855258 5.187152 5.239112 6.754579 1.783176 1.791815 0.000000 4.261715 6.071134 2.918733 3.678128 5.111380 5.285709 2.902686 2.206623 6.629639 3.361456 1.105203 7.202677 3.685902 3.774299 5.551231 5.465904 2.339241 3.921046 2.535844 3.112021 6.711062 7.419341 2.833927 4.186642 4.010705 0.000000 4.242057 4.964756 2.858308 2.875505 4.376903 4.797816 3.509400 2.207155 6.298753 4.486493 1.106287 7.041485 2.932436 2.513286 5.042416 4.754562 3.054091 4.313590 3.114550 2.575712 6.572736 6.874213 4.229090 5.130352 5.264544 1.787268 0.000000 4.651948 6.229772 3.548131 4.156936 5.520270 5.474020 4.184566 2.192268 6.899641 4.602081 1.105126 7.282206 4.476604 3.800063 6.244583 5.287489 3.897304 5.207172 2.540916 2.496237 7.252786 7.614947 3.958142 5.150833 5.451998 1.782982 1.783243 0.000000 4.136076 0.990588 4.436151 3.307815 2.020848 2.804215 5.385973 5.467920 3.165655 6.592469 6.351087 4.525025 3.769270 3.440172 2.357244 2.958403 5.909066 4.980441 6.243794 5.144375 3.585259 2.599262 7.254318 6.415884 7.288539 6.964774 5.932457 7.145618 0.000000 2.672830 5.236680 4.175086 4.946615 4.270082 2.806467 4.836038 4.726296 2.183708 4.701492 6.262710 1.103439 5.862644 5.409195 4.487996 3.117110 5.910053 4.856764 4.461969 4.605133 2.543148 3.100311 5.169515 3.750903 5.477429 6.667369 6.754975 6.801885 5.228056 0.000000 3.455801 4.780007 4.849338 5.188153 4.295041 2.846133 5.886986 5.276890 2.198077 6.087461 6.783303 1.106309 6.206471 5.366246 4.756627 2.623317 6.875504 5.901645 5.256756 4.791311 3.110782 2.537501 6.494938 5.275233 6.962266 7.420842 7.092922 7.233208 4.627331 1.786345 0.000000 3.993510 5.452198 5.490249 5.889537 4.800444 3.524921 6.142826 6.247501 2.200848 6.187302 7.766029 1.105137 6.754845 6.350725 4.854453 3.821046 7.217002 5.902262 6.144086 6.023104 2.527907 2.543030 6.803396 5.249493 6.845713 8.213462 8.104188 8.362135 5.112246 1.792268 1.788274 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,7,8,4,5,6,3,2,1/E:(2,3)(5,6)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s6;s7;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1288261 0.6344798 0.5086245 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= 6328 NPrTT= 31188 LenC2= 6066 LenP2D= 20574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.456102020539 -542.545322016522 -0.089219995983 -542.770778166019 -0.225456149497 -542.777975652115 -0.007197486097 -542.782272147470 -0.004296495354 -542.782402922500 -0.000130775030 -542.782411460187 -0.000008537688 -542.782407408756 0.000004051432 -542.782407723229 -0.000000314474 -542.782407719348 0.000000003881 -542.782407767472 -0.000000048124 -542.782407768027 -0.000000000555 -542.782407768203 -0.000000000176 -542.782407768192 0.000000000011 -542.782407768 14 5.399608710250e+02 -2.847581218657e+03 9.735532114387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.01D+02 1.98D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.64D+01 6.56D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.71D-02 9.63D-03. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.12D-06 1.35D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.26D-10 1.10D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 5.09D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.468 0.000 109.529 0.344 1.198 98.612 184.991 -2.669 172.678 -0.991 2.777 160.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.500S Mon May 8 18:20:01 2017 -18.76386 -18.74604 -9.95087 -9.94789 -9.93798 -9.89617 -9.89190 -9.88781 -9.88602 -9.88219 -9.87788 -9.87283 -0.93489 -0.91565 -0.73174 -0.70622 -0.68198 -0.66937 -0.62371 -0.57379 -0.55591 -0.53715 -0.51631 -0.48189 -0.46807 -0.42896 -0.41443 -0.39957 -0.39375 -0.37794 -0.36450 -0.35602 -0.35519 -0.35406 -0.33272 -0.32350 -0.31693 -0.30795 -0.30383 -0.30011 -0.29584 -0.29236 -0.27874 -0.27327 -0.27174 -0.25708 -0.21907 -0.19115 0.02741 0.06261 0.07631 0.08932 0.10211 0.10506 0.10768 0.11287 0.12448 0.13033 0.13603 0.14349 0.14964 0.15744 0.16082 0.16493 0.16692 0.17537 0.17978 0.18222 0.18614 0.18798 0.19405 0.19792 0.20733 0.21860 0.22890 0.23019 0.23526 0.25129 0.25300 0.26537 0.27021 0.28586 0.29113 0.29739 0.30176 0.30974 0.32329 0.32983 0.35030 0.35845 0.36425 0.37687 0.39218 0.41054 0.41319 0.42518 0.42874 0.44767 0.45064 0.46384 0.48585 0.49401 0.52351 0.53288 0.54686 0.55452 0.58989 0.60129 0.64290 0.65458 0.71750 0.74955 0.79534 0.84404 0.86104 0.86837 0.90237 0.91820 0.92959 0.93906 0.96315 0.97330 0.98546 1.02061 1.03137 1.03990 1.06210 1.06769 1.09214 1.10174 1.11039 1.12076 1.14024 1.15645 1.16382 1.17606 1.18255 1.20352 1.21650 1.23268 1.25874 1.27985 1.35383 1.38207 1.41921 1.46942 1.72872 1.84553 22.43754 22.52256 22.57679 22.59478 22.62163 22.63778 22.66253 22.68068 22.68932 22.69424 41.51675 41.61395 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 O O 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 -0.329497 -0.428789 0.472353 -0.567990 -0.164585 -0.007163 -0.444087 -0.469373 -0.379329 -0.721264 -0.711164 -0.697370 0.231851 0.243813 0.210302 0.197862 0.203007 0.204958 0.227690 0.212682 0.207940 0.175149 0.212141 0.248287 0.208799 0.221380 0.225926 0.218603 0.335204 0.245353 0.205903 0.211406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.329497 -0.093585 0.472353 -0.092325 0.045716 0.190700 -0.036122 -0.029001 0.003760 -0.052037 -0.045255 -0.034708 0.00000 -2.47199704e-01 2.49331677e-02 -3.30652939e-01 1.30467717e+02 6.40097878e-05 1.09529422e+02 3.43984998e-01 1.19790037e+00 9.86119376e+01 -16.8394 -8.9360 -0.0008 0.0000 0.0004 11.4171 26.0733 64.7509 79.2350 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 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 24.5951 64.6691 79.1485 86.7276 118.1792 152.3602 187.2861 209.8617 219.3630 222.3568 255.5012 283.6621 286.3898 324.4163 331.0938 355.1213 413.2472 420.0494 499.6349 530.1533 538.9681 601.4436 723.4633 754.8662 773.3384 793.0917 843.9358 886.3801 896.8369 925.2988 958.5774 969.1181 988.5539 1023.7598 1025.3061 1045.6531 1051.4175 1065.6204 1075.3239 1089.8749 1124.4140 1132.2999 1154.0127 1188.2325 1223.3884 1231.0119 1243.8766 1254.6218 1260.7860 1282.4323 1297.2966 1306.9457 1323.6370 1328.0702 1344.7027 1371.2285 1374.8773 1383.1115 1389.0187 1389.7185 1446.4417 1455.8858 1462.8448 1473.2989 1474.5095 1481.4123 1482.5190 1485.2424 1487.5987 1493.4781 2927.3890 2955.4307 2959.1705 2974.6199 2978.2830 2982.4175 2984.5285 2989.7042 3012.3941 3023.2698 3025.3704 3041.7244 3071.4009 3073.5551 3074.1977 3077.9020 3084.4196 3094.0203 3094.9767 3558.5814 3.4738 3.0135 2.5170 2.6198 1.9287 1.8151 1.5993 2.0217 1.0841 1.5101 2.4805 1.3580 1.6521 2.5137 2.7513 2.8998 3.1953 2.5216 2.6003 3.0386 4.2185 2.9697 2.6212 1.6266 1.3610 1.2677 1.7421 2.1376 1.7621 2.6550 2.1536 1.9006 1.7868 1.7554 2.9123 2.9051 2.2131 1.8509 1.8906 1.8204 2.0208 1.9629 1.9676 2.0762 1.4577 1.5309 1.2266 1.2386 1.2126 1.3425 1.4226 1.2857 1.5329 1.4210 1.6408 1.7164 1.4479 1.2198 1.2307 1.2081 1.0850 1.0720 1.0655 1.0727 1.0476 1.0510 1.0538 1.0517 1.0553 1.0664 1.0821 1.0686 1.0791 1.0563 1.0381 1.0367 1.0388 1.0611 1.0623 1.0978 1.0993 1.0987 1.0994 1.0988 1.0994 1.1003 1.1024 1.0999 1.1001 1.0662 0.0012 0.0074 0.0093 0.0116 0.0159 0.0248 0.0331 0.0525 0.0307 0.0440 0.0954 0.0644 0.0798 0.1559 0.1777 0.2155 0.3215 0.2621 0.3824 0.5032 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