Gaussian 09 GINC-KIMIK2080 CBGUSER 000021904 EM64L-G09RevD.01 25-Apr-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 180.11589999999995 0 1 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3604.inp" -scrdir="/scratch/" chk=000021904.chk nprocshared=4 mem=3GB #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 000021904 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 4 6 4 9 11 36 5 8 7 15 16 9 11 17 10 18 19 12 20 21 22 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 1.4371 1.4302 1.4372 1.4284 1.4197 0.9726 1.5234 1.5235 1.5298 1.0962 1.0957 1.5094 1.5137 1.0971 1.54 1.0952 1.0972 1.5178 1.0946 1.0985 1.0958 1.093 1.5307 1.5293 1.0974 1.0949 1.0938 1.0937 1.0943 1.0956 1.0941 1.0953 1.096 1.0953 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 11 1 1 1 2 2 5 4 4 4 7 7 15 1 1 1 9 9 11 5 5 5 10 10 18 4 4 4 12 12 20 2 2 2 6 6 22 7 7 7 13 13 14 3 3 3 6 6 25 8 8 8 27 27 28 10 10 10 30 30 31 10 10 10 33 33 34 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 6 9 36 2 5 8 5 8 8 7 15 16 15 16 16 9 11 17 11 17 17 10 18 19 18 19 19 12 20 21 20 21 21 6 22 23 22 23 23 13 14 24 14 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 104.6437 104.646 107.5065 109.6499 108.5824 109.3268 109.2982 108.6454 111.3227 111.2845 107.0136 111.9906 109.6933 111.1492 105.4407 103.0264 110.5815 106.7926 113.9475 111.2633 110.7461 113.4057 110.4202 110.2239 106.7661 108.95 106.8101 111.5171 112.7495 108.4784 111.3534 107.5462 104.7993 103.1092 108.0506 110.4624 112.481 113.275 109.2133 109.8082 112.4651 108.7047 109.6988 108.2469 107.8042 109.0111 107.6247 108.3476 111.6227 111.2335 108.8812 112.1333 112.2956 109.4592 108.6781 106.7836 107.2279 111.8212 111.559 110.5751 108.6404 106.3355 107.6844 111.2127 110.9625 110.6062 108.1235 107.9961 107.8091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 6 4 4 4 9 9 9 4 4 4 36 36 36 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 5 5 5 4 4 4 15 15 15 16 16 16 1 1 1 11 11 11 17 17 17 1 1 1 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 14 14 14 24 24 24 7 7 7 13 13 13 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 4 4 4 9 9 9 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 5 8 9 11 17 1 5 8 6 22 23 6 25 26 7 15 16 7 15 16 7 15 16 12 20 21 12 20 21 12 20 21 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 3 25 26 3 25 26 3 25 26 13 14 24 13 14 24 13 14 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -12.4494 -131.8074 106.562 31.0126 153.1465 -86.2862 -12.6176 106.2998 -132.0481 31.1488 -88.1145 152.4768 -58.243 62.9825 -179.4308 -61.8997 57.9292 173.0065 178.5222 -61.6489 53.4285 58.5012 178.3301 -66.5925 179.9587 53.8206 -61.7844 -60.4089 173.453 57.8479 59.9975 -66.1406 178.2543 177.0981 -63.1293 54.6472 58.8713 178.6439 -63.5795 -57.339 62.4337 -179.7898 -39.2069 76.9406 -158.6078 -159.0457 -42.8982 81.5533 74.8869 -168.9656 -44.514 64.0471 -54.7077 -176.5425 179.5286 60.7738 -61.061 -54.1327 -172.8875 65.2777 -57.2988 -179.7533 60.9506 -179.1337 58.4118 -60.8843 65.8554 -56.5991 -175.8953 -69.5446 53.169 172.1403 57.3572 -179.9292 -60.9579 171.6411 -65.6453 53.326 69.944 -51.953 -171.7673 -165.9758 72.1272 -47.6871 -48.5884 -170.4854 69.7003 61.6603 -177.9406 -58.3394 -60.856 59.5432 179.1444 -178.5198 -58.1207 61.4805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7727 LenP2D= 25389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.65D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00183 0.00249 0.00275 0.00383 0.00430 0.00458 0.00482 0.00520 0.00722 0.01035 0.03235 0.03455 0.03519 0.03577 0.03979 0.04284 0.04599 0.04744 0.04821 0.04889 0.04960 0.05031 0.05113 0.05374 0.05455 0.05482 0.05555 0.05582 0.05591 0.05725 0.05897 0.05984 0.08208 0.08422 0.08539 0.08569 0.09083 0.10464 0.10903 0.11379 0.11654 0.11977 0.12387 0.12506 0.13080 0.13243 0.14476 0.15823 0.15936 0.15965 0.16003 0.16011 0.16049 0.16080 0.16105 0.16272 0.16485 0.16954 0.17572 0.18699 0.19922 0.21186 0.21770 0.22067 0.23646 0.25471 0.29049 0.29516 0.29652 0.29964 0.30348 0.30522 0.31018 0.31692 0.32809 0.33813 0.33907 0.33947 0.34017 0.34061 0.34118 0.34149 0.34171 0.34207 0.34222 0.34239 0.34256 0.34271 0.34304 0.34333 0.34365 0.34406 0.34509 0.34595 0.34886 0.35808 0.37507 0.38385 0.40575 0.43806 0.52752 RFO step: Lambda=-4.57482356D-09. 1 2 0.00040997 0.00000013 0.00000019 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.83317 2.82053 2.80361 2.78507 2.76535 1.87597 2.91606 2.90004 2.91924 2.09062 2.09225 2.91862 2.89579 2.09145 2.93512 2.09543 2.09499 2.91636 2.08901 2.08799 2.09779 2.07982 2.92594 2.92396 2.10128 2.10130 2.08657 2.08864 2.08629 2.08755 2.08870 2.09292 2.08970 2.09273 2.09000 2.09063 1.90157 1.85966 1.86818 1.83123 1.90187 1.88766 1.91964 1.88025 2.03243 1.99365 1.87757 1.88751 1.91803 1.91728 1.86501 1.81530 1.87435 1.87724 2.01263 1.95338 1.92148 1.98729 1.90529 1.90695 1.89124 1.90621 1.86277 1.98726 1.88846 1.86236 1.93112 1.92267 1.86689 1.81570 1.93782 1.86634 1.94344 1.98109 1.91597 1.95890 1.92419 1.88222 1.92544 1.88604 1.88465 1.93790 1.93998 1.83929 1.90485 1.93563 1.90554 1.95168 1.93107 1.92525 1.88857 1.87795 1.88721 1.95837 1.92800 1.93410 1.88369 1.87580 1.88106 1.93188 1.94228 1.94339 1.87981 1.88049 1.88338 0.17621 -1.87895 2.17943 0.18710 2.32829 -1.88721 -0.49228 1.55077 -2.50065 0.60900 -1.48325 2.71018 -0.89134 1.23269 -2.98836 -1.11825 1.01585 3.02444 -3.11673 -0.98262 1.02596 1.02179 -3.12728 -1.11870 -3.12759 1.00091 -1.00263 -1.15687 2.97164 0.96809 1.00815 -1.14653 3.13311 3.07509 -1.09233 0.93879 0.96326 3.07902 -1.17305 -1.08389 1.03187 3.06299 -0.48228 1.60616 -2.50434 -2.52973 -0.44130 1.73140 1.53916 -2.65559 -0.48290 1.03956 -1.10487 3.07836 3.05349 0.90907 -1.19089 -0.99933 3.13942 1.03947 -1.17550 2.95371 0.89993 2.98411 0.83014 -1.22364 0.96120 -1.19277 3.03663 -1.13645 0.97013 3.05756 0.99488 3.10146 -1.09429 3.05552 -1.12108 0.96635 1.06390 -1.03886 -3.12234 -3.06601 1.11442 -0.96907 -1.00928 -3.11204 1.08766 1.07615 -3.11725 -1.01521 -1.09716 0.99262 3.09466 3.12844 -1.06497 1.03707 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00016 0.00016 0.00019 0.00018 0.00018 0.00018 0.00017 0.00017 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 0.00007 0.00011 0.00010 0.00010 0.00014 0.00013 0.00012 0.00015 0.00014 0.00011 0.00010 0.00010 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00028 -0.00026 -0.00028 -0.00028 -0.00026 -0.00027 -0.00027 -0.00025 -0.00027 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00002 -0.00001 -0.00005 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00003 0.00003 0.00008 -0.00011 0.00011 -0.00003 -0.00005 0.00002 0.00001 -0.00007 0.00003 -0.00001 0.00003 0.00001 -0.00005 -0.00008 0.00009 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00078 -0.00073 -0.00075 0.00071 0.00061 0.00063 0.00053 0.00042 0.00039 -0.00009 -0.00015 -0.00014 -0.00026 -0.00023 -0.00026 -0.00005 -0.00010 -0.00011 -0.00007 -0.00012 -0.00013 0.00002 -0.00003 -0.00004 0.00013 0.00011 0.00011 0.00024 0.00022 0.00022 0.00017 0.00015 0.00015 0.00000 -0.00001 -0.00001 0.00008 0.00008 0.00008 0.00006 0.00005 0.00006 -0.00039 -0.00037 -0.00035 -0.00024 -0.00022 -0.00020 -0.00029 -0.00027 -0.00025 0.00014 0.00011 0.00013 0.00001 -0.00002 0.00000 0.00008 0.00005 0.00007 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00036 -0.00034 -0.00035 -0.00032 -0.00030 -0.00031 -0.00034 -0.00031 -0.00033 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.83313 2.82051 2.80366 2.78505 2.76537 1.87596 2.91602 2.90008 2.91927 2.09062 2.09225 2.91860 2.89580 2.09146 2.93514 2.09542 2.09499 2.91635 2.08901 2.08799 2.09779 2.07982 2.92594 2.92395 2.10128 2.10132 2.08657 2.08864 2.08629 2.08755 2.08869 2.09291 2.08970 2.09273 2.09000 2.09063 1.90158 1.85969 1.86821 1.83131 1.90176 1.88777 1.91960 1.88020 2.03245 1.99366 1.87751 1.88754 1.91802 1.91731 1.86502 1.81525 1.87427 1.87732 2.01259 1.95344 1.92150 1.98727 1.90529 1.90696 1.89125 1.90622 1.86277 1.98725 1.88848 1.86235 1.93113 1.92267 1.86689 1.81570 1.93782 1.86632 1.94349 1.98105 1.91598 1.95888 1.92423 1.88221 1.92544 1.88602 1.88464 1.93793 1.93999 1.83926 1.90485 1.93564 1.90552 1.95166 1.93106 1.92527 1.88857 1.87796 1.88721 1.95836 1.92800 1.93412 1.88368 1.87580 1.88106 1.93187 1.94229 1.94338 1.87981 1.88050 1.88339 0.17544 -1.87968 2.17867 0.18781 2.32889 -1.88658 -0.49175 1.55119 -2.50026 0.60890 -1.48339 2.71004 -0.89159 1.23246 -2.98862 -1.11831 1.01575 3.02432 -3.11680 -0.98274 1.02584 1.02181 -3.12732 -1.11874 -3.12746 1.00102 -1.00253 -1.15662 2.97186 0.96831 1.00832 -1.14638 3.13326 3.07509 -1.09234 0.93878 0.96334 3.07910 -1.17297 -1.08384 1.03192 3.06305 -0.48267 1.60579 -2.50468 -2.52997 -0.44152 1.73119 1.53887 -2.65586 -0.48315 1.03970 -1.10476 3.07849 3.05350 0.90904 -1.19089 -0.99926 3.13947 1.03953 -1.17549 2.95370 0.89991 2.98414 0.83014 -1.22365 0.96121 -1.19278 3.03661 -1.13646 0.97010 3.05754 0.99489 3.10145 -1.09429 3.05554 -1.12108 0.96636 1.06354 -1.03919 -3.12269 -3.06633 1.11412 -0.96938 -1.00962 -3.11235 1.08733 1.07615 -3.11726 -1.01521 -1.09718 0.99260 3.09465 3.12844 -1.06496 1.03708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002072 0.000410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 4 6 4 9 11 36 5 8 7 15 16 9 11 17 10 18 19 12 20 21 22 23 13 14 24 25 26 27 28 29 30 31 32 33 34 35 1.4992 1.4926 1.4836 1.4738 1.4634 0.9927 1.5431 1.5346 1.5448 1.1063 1.1072 1.5445 1.5324 1.1067 1.5532 1.1089 1.1086 1.5433 1.1055 1.1049 1.1101 1.1006 1.5483 1.5473 1.1119 1.112 1.1042 1.1053 1.104 1.1047 1.1053 1.1075 1.1058 1.1074 1.106 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 11 1 1 1 2 2 5 4 4 4 7 7 15 1 1 1 9 9 11 5 5 5 10 10 18 4 4 4 12 12 20 2 2 2 6 6 22 7 7 7 13 13 14 3 3 3 6 6 25 8 8 8 27 27 28 10 10 10 30 30 31 10 10 10 33 33 34 1 2 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 13 13 13 13 13 13 14 14 14 14 14 14 6 9 36 2 5 8 5 8 8 7 15 16 15 16 16 9 11 17 11 17 17 10 18 19 18 19 19 12 20 21 20 21 21 6 22 23 22 23 23 13 14 24 14 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.9521 106.5508 107.0389 104.922 108.9691 108.1551 109.9871 107.7303 116.4496 114.228 107.577 108.1466 109.8948 109.8522 106.8574 104.0087 107.3921 107.5578 115.315 111.9202 110.0929 113.8632 109.165 109.2603 108.3603 109.2179 106.7287 113.8617 108.2008 106.7055 110.6448 110.1608 106.9649 104.032 111.029 106.9335 111.3511 113.5078 109.7768 112.2365 110.2479 107.8432 110.3196 108.062 107.9823 111.0335 111.1524 105.3834 109.1397 110.9036 109.1796 111.8231 110.6421 110.309 108.207 107.5984 108.1289 112.2065 110.466 110.8158 107.9275 107.4755 107.7767 110.6887 111.2843 111.3482 107.7052 107.7439 107.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 4 4 4 9 9 9 4 4 4 36 36 36 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 5 5 5 4 4 4 15 15 15 16 16 16 1 1 1 11 11 11 17 17 17 1 1 1 9 9 9 17 17 17 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 14 14 14 24 24 24 7 7 7 13 13 13 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 6 6 6 4 4 4 9 9 9 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 5 8 9 11 17 1 5 8 6 22 23 6 25 26 7 15 16 7 15 16 7 15 16 12 20 21 12 20 21 12 20 21 10 18 19 10 18 19 10 18 19 2 22 23 2 22 23 2 22 23 3 25 26 3 25 26 3 25 26 13 14 24 13 14 24 13 14 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 10.0963 -107.6559 124.8719 10.7198 133.401 -108.1289 -28.2054 88.8525 -143.2769 34.893 -84.9839 155.2819 -51.0699 70.6279 -171.2203 -64.0712 58.2041 173.2876 -178.5754 -56.3001 58.7834 58.5445 -179.1802 -64.0967 -179.1977 57.348 -57.4466 -66.2835 170.2622 55.4676 57.763 -65.6913 179.514 176.1897 -62.5859 53.7886 55.1905 176.4149 -67.2106 -62.1026 59.1218 175.4963 -27.6325 92.0261 -143.4878 -144.943 -25.2845 99.2017 88.1871 -152.1543 -27.6682 59.5623 -63.3045 176.3769 174.9523 52.0856 -68.233 -57.2577 179.8756 59.557 -67.3514 169.235 51.5619 170.9772 47.5636 -70.1095 55.0729 -68.3407 173.9863 -65.1139 55.5842 175.1854 57.0024 177.7004 -62.6983 175.0686 -64.2334 55.3679 60.9572 -59.5221 -178.8968 -175.6694 63.8513 -55.5234 -57.8274 -178.3068 62.3185 61.6591 -178.6053 -58.1672 -62.8627 56.8729 177.311 179.2463 -61.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85935 0.93634 0.93307 1.02450 1.14020 1.28540 0.20164 0.34619 0.43677 1.13232 0.85933 0.94081 0.92349 1.10456 1.15121 1.18856 0.26615 0.33588 0.34764 1.13227 0.85957 0.94276 0.89030 1.11886 1.30926 1.04378 0.33527 0.50933 0.28399 1.17453 0.81371 0.76190 0.43998 0.86161 0.78115 0.82914 -0.06431 0.01488 0.00817 1.17422 0.81405 0.72439 0.64090 0.87377 0.92721 0.89574 0.05462 0.21081 0.17072 1.17434 0.81399 0.75079 0.50795 0.76330 0.93761 0.89907 0.02779 0.08274 0.12735 1.17426 0.81419 0.72352 0.62102 0.87408 0.91969 0.88461 0.06271 0.20160 0.14026 1.17422 0.81413 0.72807 0.61172 0.92622 0.87536 0.89396 0.18221 0.08317 0.16755 1.17430 0.81411 0.74803 0.59404 0.87698 0.82767 0.93410 0.17342 0.13124 0.10423 1.17431 0.81415 0.72498 0.53104 0.87027 0.88801 0.86539 0.05232 0.07948 0.01774 1.17431 0.81418 0.74542 0.59913 0.97750 0.87557 0.77627 0.23625 0.10865 0.06144 1.17419 0.81436 0.72455 0.67987 0.91920 0.88491 0.92863 0.22277 0.15651 0.22078 1.17423 0.81430 0.72673 0.68653 0.92195 0.89688 0.90214 0.22979 0.19216 0.19614 1.17423 0.81427 0.72670 0.68618 0.90507 0.91493 0.89999 0.20217 0.22236 0.18540 0.51943 0.25522 0.51644 0.24221 0.51948 0.23334 0.52244 0.26577 0.51616 0.25875 0.51755 0.24204 0.51721 0.27017 0.52008 0.27931 0.51844 0.24369 0.52265 0.27464 0.51927 0.28181 0.51907 0.26452 0.51764 0.26074 0.51219 0.23536 0.51523 0.26997 0.51839 0.25637 0.51469 0.27247 0.51576 0.27068 0.51464 0.27446 0.51562 0.26815 0.51617 0.26950 0.49362 0.15034 0.8093 -0.4502 1.1409 1.4695 -88.8277 -93.1479 -88.2250 4.0756 -6.6854 5.5198 1.2392 -3.0810 1.8418 4.0756 -6.6854 5.5198 -23.2526 -7.2357 -0.8777 10.5257 -28.1573 32.3537 -8.9821 -0.7110 -0.9045 -16.3252 -3024.1481 -1387.1235 -531.0860 72.3211 -80.1878 24.3547 -1.1363 0.0797 -21.9858 -810.8086 -613.6459 -314.6204 54.9944 -25.5106 -2.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365242 0.000000 2.862150 4.751840 0.000000 1.499249 1.483607 4.301707 0.000000 2.476490 2.479384 4.846645 1.543114 0.000000 1.492558 2.379342 2.469679 2.434953 3.398554 0.000000 3.057298 3.880746 5.085053 2.593081 1.544797 4.300291 0.000000 2.456963 2.437813 5.264458 1.534635 2.616462 3.540536 3.167847 0.000000 2.393566 1.473798 3.873179 2.370424 3.150554 1.544468 4.475115 3.614360 0.000000 4.445949 5.073501 6.071344 3.982770 2.596188 5.520168 1.553200 4.639682 5.549285 0.000000 2.437880 3.707342 1.463360 3.597229 4.099212 1.532387 4.735557 4.828875 2.599537 5.690120 0.000000 3.865057 3.033236 6.721164 2.579328 3.149860 4.809162 3.763420 1.543271 4.466332 4.967804 6.131296 0.000000 4.726464 5.444521 5.708775 4.560522 3.182880 5.486296 2.574868 5.577013 5.525773 1.548339 5.272552 6.089675 0.000000 5.454513 6.384521 6.891379 5.133297 3.936569 6.678439 2.543620 5.486790 6.912150 1.547294 6.785571 5.797282 2.540737 0.000000 2.671681 2.666354 4.500493 2.153185 1.106311 3.188184 2.184826 3.529237 2.830986 2.813066 3.573210 4.137242 2.818028 4.287381 0.000000 3.423755 2.695665 5.900258 2.161305 1.107170 4.226523 2.184920 2.888651 3.636871 2.866353 5.045549 2.839946 3.619408 4.207365 1.777682 0.000000 2.109328 2.892197 2.711678 3.067049 4.292128 1.106749 5.139397 3.789869 2.210547 6.465532 2.176782 5.098732 6.528753 7.538329 4.229350 5.065154 0.000000 3.498037 4.214885 5.767373 2.860443 2.177302 4.880239 1.108854 2.856041 5.069441 2.174164 5.520078 3.243860 3.511849 2.663993 3.094628 2.506452 5.567066 0.000000 2.672863 4.159430 4.252798 2.793923 2.178364 3.950032 1.108621 3.418913 4.494693 2.185188 4.169172 4.374136 2.775290 2.846340 2.562078 3.095278 4.737948 1.779404 0.000000 2.650800 3.385556 5.241835 2.153350 2.899624 3.996306 2.874662 1.105455 4.385162 4.363130 5.082174 2.192420 5.413205 4.933665 3.866344 3.331022 4.247920 2.347581 2.953556 0.000000 2.628042 2.594242 5.199755 2.133256 3.521686 3.418195 4.155573 1.104917 3.616369 5.666174 4.828683 2.185849 6.499155 6.503025 4.283092 3.847934 3.337417 3.893265 4.228889 1.776420 0.000000 2.933916 2.139764 4.085531 2.846830 3.069657 2.205939 4.397776 4.281781 1.110105 5.198510 2.679183 5.014012 4.931899 6.647516 2.395803 3.512405 3.094925 5.167710 4.481486 4.979052 4.500724 0.000000 3.311062 2.080448 4.480317 3.281209 4.172708 2.225472 5.542102 4.297126 1.100593 6.618619 3.216731 5.024692 6.580632 7.995451 3.872551 4.521503 2.445636 6.075264 5.575937 5.166413 4.079553 1.808432 0.000000 5.005146 5.131845 6.889913 4.232492 2.757115 6.009306 2.169623 4.820217 5.763702 1.111949 6.331414 4.810650 2.168267 2.166303 3.025816 2.576719 6.962622 2.549874 3.085843 4.706253 5.895239 5.368661 6.769803 0.000000 2.697781 3.811557 2.133596 3.600190 3.662996 2.168417 4.243010 4.996244 2.791145 4.953324 1.111962 6.175466 4.336065 6.108284 2.924549 4.594559 3.090822 5.174004 3.751798 5.219230 5.229467 2.449694 3.584914 5.582959 0.000000 3.413772 4.276271 2.053744 4.470937 5.018092 2.185130 5.778556 5.699967 2.938782 6.673178 1.104164 6.948467 6.138303 7.818381 4.398311 5.879833 2.525489 6.578865 5.257329 6.054954 5.583631 2.964441 3.213959 7.260030 1.806203 0.000000 4.256550 3.544660 7.084576 2.905319 2.899740 5.316141 3.288297 2.207138 4.930904 4.249311 6.484900 1.105261 5.492760 5.018031 3.933639 2.370376 5.783324 2.683926 4.103483 2.541781 3.114682 5.266432 5.615479 3.947292 6.345584 7.363720 0.000000 4.183795 2.691850 6.994329 2.813762 3.433295 4.821993 4.397020 2.191303 4.160491 5.517791 6.209664 1.104014 6.486656 6.529481 4.241754 2.955133 5.095063 4.077212 5.051048 3.109016 2.561802 4.703174 4.538037 5.242976 6.265022 6.898434 1.789685 0.000000 4.642083 3.977748 7.439760 3.525688 4.184750 5.615037 4.593317 2.187564 5.390161 5.796026 6.977212 1.104682 7.019624 6.429464 5.203186 3.901339 5.744864 3.887945 5.131983 2.554641 2.500468 6.031625 5.861288 5.651347 7.113527 7.791976 1.783318 1.788332 0.000000 4.480414 4.864297 5.473628 4.248947 2.893683 4.990679 2.864938 5.465309 4.811996 2.216444 4.781632 5.958014 1.105290 3.518622 2.208705 3.275559 6.080997 3.897453 3.147504 5.516601 6.326878 4.079042 5.810445 2.520444 3.783620 5.539076 5.450661 6.175059 6.975378 0.000000 4.533575 5.695224 5.034527 4.719025 3.577413 5.272787 2.828021 5.749312 5.601190 2.196166 4.833985 6.505123 1.107524 2.823162 3.181365 4.267186 6.268823 3.785085 2.572541 5.472411 6.574663 5.072985 6.668149 3.096299 3.929217 5.715354 6.031222 6.973612 7.397318 1.789381 0.000000 5.831724 6.447246 6.689742 5.616367 4.179373 6.555431 3.535987 6.590967 6.526415 2.199340 6.266498 6.979054 1.105821 2.760321 3.804952 4.448222 7.610635 4.349144 3.792202 6.408609 7.547970 5.849967 7.554299 2.529194 5.276411 7.075415 6.280488 7.360998 7.889940 1.782859 1.788095 0.000000 5.331438 6.648208 6.403452 5.310612 4.299538 6.563650 2.809696 5.673487 7.036543 2.198009 6.520204 6.234805 2.817963 1.107426 4.591648 4.806477 7.368819 2.991134 2.664324 4.993311 6.594556 6.824595 8.133647 3.096751 5.901361 7.566256 5.596355 7.028982 6.830036 3.851709 2.648534 3.132612 0.000000 6.438641 7.255237 7.730486 6.089827 4.777099 7.582843 3.517063 6.513796 7.733647 2.204469 7.587577 6.721115 2.777973 1.105980 4.990776 4.933675 8.494273 3.701531 3.852465 6.010574 7.550563 7.352267 8.811444 2.525441 6.811929 8.576888 5.864744 7.392702 7.365753 3.788373 3.164726 2.536817 1.787331 0.000000 5.705211 6.523595 7.437441 5.231038 4.178713 7.041638 2.790928 5.275611 7.253073 2.205528 7.350247 5.405893 3.513920 1.106315 4.769151 4.304820 7.814455 2.448190 3.227481 4.643379 6.303236 7.118918 8.306705 2.516102 6.782983 8.414175 4.570743 6.230088 5.886001 4.385215 3.845769 3.778108 1.788041 1.788760 0.000000 2.392678 4.591343 0.992720 3.853672 4.366774 2.559304 4.387180 4.671238 4.003008 5.442637 1.994559 6.155818 5.262465 6.140614 4.201602 5.453984 2.864448 4.980128 3.474503 4.486834 4.694646 4.275000 4.755962 6.312942 2.443261 2.867466 6.468930 6.565203 6.826518 5.184323 4.575458 6.272557 5.611744 7.033441 6.619102 0.000000 0.7092724 0.4485238 0.3272287 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7730 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.773830090607 -656.879618798969 -0.105788708363 -657.135947107723 -0.256328308754 -657.141352949055 -0.005405841332 -657.145318299903 -0.003965350847 -657.145385436398 -0.000067136496 -657.145390472511 -0.000005036113 -657.145489599151 -0.000099126640 -657.145489972897 -0.000000373746 -657.145489989212 -0.000000016315 -657.145490066892 -0.000000077679 -657.145490068387 -0.000000001495 -657.145490068525 -0.000000000138 -657.145490068495 0.000000000030 -657.145490068510 -0.000000000015 -657.145490069 15 6.549840711005e+02 -3.566183749234e+03 1.237885012298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18400755e-01 -1.77109058e-01 4.48873288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010384116 0.022895511 -0.007629605 -0.005062969 -0.023864343 0.006744034 -0.021767612 0.015615637 -0.022646392 0.051593483 -0.023616019 -0.018400049 0.002014659 0.012391651 0.000300216 -0.028978907 0.008219452 0.009999536 0.012570137 -0.001082970 0.001085192 -0.013768160 -0.009847178 -0.002924425 -0.016892887 0.003866809 0.017391117 -0.004969297 0.007454253 0.003328313 0.005695204 -0.003657218 0.005072182 0.005580871 -0.011033564 -0.005553424 0.006591988 0.000982718 0.007352137 -0.000687226 -0.003932808 -0.003009694 -0.001611697 0.005312050 0.004229994 0.000085271 -0.007170563 -0.000560950 -0.011434528 -0.002277657 -0.001786884 -0.000927593 -0.006251618 -0.005975140 -0.003962558 0.004951660 -0.002219256 0.005055746 0.005853788 -0.000455531 -0.007780927 0.001185123 -0.000886258 -0.001401403 0.011115171 0.005981776 -0.003734394 -0.004886910 0.001681368 0.002986585 -0.007417080 0.003743215 0.006861265 -0.000590569 0.013817473 -0.006181346 -0.000515200 -0.000168172 0.006789892 0.000581035 0.002892181 -0.003220158 0.000198789 0.005171101 0.000621802 -0.005920503 -0.004362808 -0.004470040 -0.001554128 0.005474182 -0.004561542 0.004883253 -0.002867430 0.005988746 0.003684127 0.001940368 -0.002869168 0.006116545 -0.003078420 0.005977690 0.002091068 0.002328382 0.001933242 -0.004045137 -0.006787056 0.013551716 0.000264826 -0.009221271 0.051593483 0.009903794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.167488099825 -657.167502412871 -0.000014313046 -657.167502390424 0.000000022447 -657.167502573656 -0.000000183232 -657.167502589146 -0.000000015490 -657.167502592012 -0.000000002866 -657.167502592123 -0.000000000111 -657.167502592139 -0.000000000016 -657.167502592 8 6.538435990147e+02 -3.532785731830e+03 1.221973343659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773832 -18.770390 -18.755049 -10.002203 -9.960312 -9.957831 -9.949126 -9.901883 -9.895136 -9.894679 -9.890121 -9.883512 -9.880900 -9.880024 -0.983653 -0.926086 -0.894728 -0.747958 -0.725035 -0.685962 -0.667132 -0.621600 -0.611438 -0.589179 -0.568963 -0.549168 -0.504160 -0.493989 -0.471518 -0.445131 -0.431284 -0.423417 -0.420037 -0.401628 -0.387347 -0.380449 -0.375767 -0.370045 -0.364153 -0.353980 -0.341935 -0.334691 -0.323597 -0.321774 -0.318691 -0.309109 -0.302234 -0.294404 -0.287696 -0.284427 -0.276261 -0.273104 -0.267149 -0.223058 -0.221381 -0.206429 0.023910 0.043411 0.070690 0.074200 0.082144 0.097736 0.098976 0.104339 0.109725 0.114609 0.117735 0.128976 0.130489 0.138953 0.144398 0.147236 0.153172 0.155301 0.160904 0.161738 0.169632 0.171366 0.174197 0.182428 0.185993 0.191219 0.195256 0.198435 0.208148 0.215665 0.224943 0.226947 0.230017 0.241687 0.249255 0.255113 0.270168 0.276434 0.284242 0.286769 0.296623 0.301531 0.314777 0.322246 0.339137 0.347302 0.351115 0.353566 0.365691 0.369938 0.373587 0.374885 0.396423 0.401469 0.408520 0.420317 0.431153 0.442210 0.459533 0.470831 0.480309 0.501874 0.502699 0.526719 0.545701 0.570632 0.580841 0.642099 0.649186 0.699482 0.720029 0.757337 0.776815 0.826609 0.835485 0.851106 0.866304 0.902025 0.909060 0.933036 0.948632 0.952580 0.956987 0.978265 0.994557 1.001759 1.032637 1.043917 1.049904 1.057434 1.069342 1.081284 1.091955 1.095199 1.105109 1.114781 1.124542 1.126581 1.137522 1.147048 1.165361 1.190879 1.205997 1.240825 1.256252 1.280142 1.305051 1.321750 1.378768 1.412065 1.495729 1.640735 1.763015 1.822447 22.414279 22.481683 22.526242 22.575213 22.594028 22.602575 22.636899 22.639603 22.662099 22.684531 22.698170 41.485296 41.564291 41.581413 29.116841 29.117143 29.118978 15.961428 15.958583 15.957770 15.958937 15.960097 15.955654 15.956372 15.957684 15.957513 15.957238 15.957076 2.238935 2.519280 2.791324 1.441827 1.403274 1.582930 1.419644 1.671308 1.337447 1.626917 1.340560 1.603630 1.551577 1.372499 1.214246 1.274457 1.632615 1.224760 1.078147 1.129380 1.130204 1.103868 1.144177 1.268110 1.292357 1.314940 1.129904 1.012446 1.422396 1.910209 1.137755 1.274439 1.251663 1.246661 1.962908 1.440736 1.304432 1.286673 2.182209 2.245000 2.242374 2.272264 2.066695 1.896891 1.196495 1.616736 1.174474 1.091338 1.587640 1.093425 1.323328 1.359470 1.310682 1.210819 1.294525 1.431980 1.151915 1.097812 1.587658 1.444477 1.246334 1.269627 1.154889 1.237417 1.213588 1.361689 1.663747 1.442737 1.074954 1.187066 1.279178 1.267263 1.379852 1.482382 1.476988 1.579008 1.525586 1.433852 1.402957 1.763369 1.527604 1.435434 1.707660 1.578606 1.563810 1.540633 1.234711 2.000136 1.815231 1.989390 1.675882 1.942027 1.814785 2.021102 2.178181 1.789234 2.124415 2.170366 2.177805 1.880821 2.077745 2.398139 2.358056 2.023917 1.967362 2.059155 1.835745 2.001444 1.769191 2.063727 2.258992 1.943602 2.294480 2.654730 2.779248 2.592574 2.939625 2.858419 2.933016 2.955881 3.013552 2.736091 2.963333 2.902414 3.037332 2.982349 2.966484 2.838180 2.872198 2.761387 2.638130 2.799079 2.779178 2.929099 2.609324 2.694967 2.670232 2.610041 2.679357 2.712949 2.610445 2.772155 2.915464 2.917532 2.696685 2.759391 2.684888 2.880442 2.817355 2.862781 2.858944 2.948468 2.979516 4.738965 5.307671 5.372856 57.412570 57.417911 57.411421 57.397683 57.387996 57.392670 57.399269 57.398520 57.375660 57.379698 57.387751 105.852068 105.840285 105.845241 6.538435990147D+02 PT7883.800S 2017-04-26T00:29:54.000+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 30 31 32 33 34 35 36 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295766 -0.249962 -0.425390 0.379233 -0.486443 -0.084934 -0.415929 -0.456623 -0.378121 -0.017699 -0.368697 -0.725790 -0.740867 -0.731305 0.225346 0.241342 0.247179 0.211796 0.225088 0.240407 0.212620 0.200611 0.237861 0.202715 0.198922 0.216410 0.221621 0.252444 0.214800 0.225244 0.212839 0.213566 0.210897 0.216229 0.214324 0.356035 0.00000 -9.95783 -9.94913 -9.90188 -9.89514 -9.89468 -9.89012 -9.88351 -9.88090 -9.88002 -0.98365 -0.92609 -0.89473 -0.74796 -0.72503 -0.68596 -0.66713 -0.62160 -0.61144 -0.58918 -0.56896 -0.54917 -0.50416 -0.49399 -0.47152 -0.44513 -0.43128 -0.42342 -0.42004 -0.40163 -0.38735 -0.38045 -0.37577 -0.37005 -0.36415 -0.35398 -0.34193 -0.33469 -0.32360 -0.32177 -0.31869 -0.30911 -0.30223 -0.29440 -0.28770 -0.28443 -0.27626 -0.27310 -0.26715 -0.22306 -0.22138 -0.20643 0.02391 0.04341 0.07069 0.07420 0.08214 0.09774 0.09898 0.10434 0.10972 0.11461 0.11774 0.12898 0.13049 0.13895 0.14440 0.14724 0.15317 0.15530 0.16090 0.16174 0.16963 0.17137 0.17420 0.18243 0.18599 0.19122 0.19526 0.19843 0.20815 0.21566 0.22494 0.22695 0.23002 0.24169 0.24925 0.25511 0.27017 0.27643 0.28424 0.28677 0.29662 0.30153 0.31478 0.32225 0.33914 0.34730 0.35111 0.35357 0.36569 0.36994 0.37359 0.37488 0.39642 0.40147 0.40852 0.42032 0.43115 0.44221 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-0.32157 0.04888 0.08010 0.19002 0.25880 0.36146 0.28512 -1.01006 0.75652 -0.04062 -0.43847 -0.54213 -0.44657 0.19431 0.11321 -0.09758 0.14802 0.04509 0.08897 -0.04236 0.14915 0.03470 0.03132 -0.04507 -0.06599 -0.05155 -0.02823 0.17055 -0.12886 0.07144 0.12417 -0.00923 -0.11974 -0.04099 -0.28797 -0.01457 -0.00708 -0.00132 -0.00650 -0.01806 0.01980 -0.00803 -0.00778 0.00514 -0.00400 0.00099 -0.04512 -0.00324 0.02309 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85931 0.94093 0.94435 1.05666 1.14720 1.19577 0.26901 0.37542 0.41092 1.13243 0.85927 0.94677 0.93619 1.12063 1.10628 1.17170 0.30366 0.34462 0.35164 1.13236 0.85949 0.94785 0.90539 1.19619 1.23091 1.00796 0.40991 0.48412 0.26642 1.17473 0.81369 0.76530 0.48542 0.82161 0.77940 0.79961 -0.02564 0.01181 0.00925 1.17427 0.81410 0.72384 0.64069 0.86914 0.91572 0.88805 0.06092 0.19987 0.16358 1.17448 0.81404 0.75071 0.52838 0.79745 0.90663 0.83944 0.09538 0.04196 0.12164 1.17430 0.81420 0.72297 0.63331 0.87027 0.90751 0.87763 0.06985 0.17634 0.13667 1.17427 0.81417 0.72666 0.63404 0.92803 0.86289 0.88343 0.17123 0.08177 0.16184 1.17440 0.81413 0.74624 0.62210 0.88469 0.79783 0.91094 0.17878 0.11172 0.12160 1.17436 0.81418 0.72429 0.54869 0.85809 0.87451 0.86721 0.04160 0.06271 0.04589 1.17441 0.81421 0.74597 0.60231 0.96925 0.84154 0.77814 0.22550 0.08358 0.08387 1.17423 0.81440 0.72352 0.69095 0.90815 0.87778 0.92305 0.20932 0.16342 0.22087 1.17427 0.81434 0.72555 0.69217 0.91436 0.88120 0.90404 0.22607 0.17129 0.20841 1.17427 0.81430 0.72490 0.69791 0.89288 0.91309 0.89226 0.18933 0.23373 0.18584 0.51551 0.27592 0.51163 0.26287 0.51551 0.24239 0.51560 0.28447 0.51117 0.27575 0.51251 0.26680 0.51123 0.26401 0.51410 0.29371 0.51448 0.24914 0.51644 0.29220 0.51239 0.30149 0.51451 0.27427 0.51240 0.27337 0.50878 0.24670 0.51069 0.27307 0.51336 0.27419 0.50959 0.28257 0.51103 0.27526 0.51002 0.28134 0.51126 0.27553 0.51162 0.27507 0.48260 0.16212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.331998 -0.273186 -0.440598 0.364815 -0.450178 -0.070112 -0.383061 -0.438339 -0.362442 -0.011536 -0.318779 -0.705689 -0.711702 -0.718518 0.208569 0.225494 0.242093 0.199932 0.213083 0.220690 0.224756 0.192190 0.236383 0.191362 0.186120 0.211219 0.214235 0.244524 0.216241 0.212447 0.207841 0.213706 0.208637 0.213214 0.213303 0.355282 0.00000 4.46401466e-01 -3.84680182e-01 5.18011163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1346 -0.9778 1.3167 1.9942 -86.7826 -97.0224 -86.6409 4.4205 -5.7030 5.6252 3.3660 -6.8738 3.5078 4.4205 -5.7030 5.6252 -35.6683 -24.6256 1.4859 20.4510 -20.2891 25.0323 -13.1760 2.8331 -0.4032 -12.8374 -2722.7042 -1727.1500 -513.4483 12.5240 -5.6611 18.6070 -33.7258 36.9508 -77.4348 -813.3886 -544.8465 -348.7964 23.4665 -13.5569 -20.2313 0 -657.1675026 6.979E-9 8.487E-6 2.5025535,-5.1104853,2.6079318,3.2865448,-4.2400427,4.182235 C01 [X(C11H22O3)] 0.4464015 -0.3846802 0.5180112 @ 0.000010444 -0.000008425 0.000017088 0.000000454 -0.000012326 0.000018015 -0.000012249 -0.000007314 0.000001900 -0.000008113 0.000031433 -0.000011913 -0.000006495 -0.000006510 -0.000001048 -0.000015672 -0.000027258 -0.000006987 -0.000002276 0.000006241 -0.000009564 0.000009450 -0.000013394 -0.000003596 0.000024816 -0.000003110 0.000004837 0.000004263 0.000006303 -0.000010703 -0.000002039 -0.000013725 0.000012368 0.000007204 0.000001322 -0.000006144 -0.000002356 0.000005869 -0.000001665 -0.000003714 0.000012029 -0.000001467 0.000000086 -0.000004328 0.000000229 0.000004742 0.000001059 -0.000000983 -0.000000935 -0.000002697 0.000000229 -0.000001282 0.000007720 -0.000002297 -0.000004565 0.000003119 -0.000000310 0.000001623 0.000002435 -0.000002537 0.000003490 0.000000029 0.000000350 0.000002925 -0.000014266 0.000009476 0.000005512 -0.000015143 -0.000001481 0.000002935 0.000009210 -0.000005314 -0.000002778 -0.000005147 0.000008871 -0.000003818 -0.000008067 0.000011020 0.000006514 0.000004097 -0.000007055 0.000010557 -0.000001753 -0.000003967 0.000008871 0.000001944 -0.000006258 -0.000004142 0.000001285 -0.000001014 -0.000005015 0.000003856 0.000002208 -0.000004769 0.000006766 0.000001267 -0.000008305 0.000011075 -0.000001000 -0.000004077 0.000013971 -0.000005685 -0.000003796 0.000013015 -0.000004440 -0.000007487 0.000000684 0.000007570 180.11589999999995 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000021904 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17593.inp" -scrdir="/scratch/" chk=000021904-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021904 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000073 0.095032 0.028769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.8012621989 184 424 184 56 56 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365241 0.000000 2.862150 4.751840 0.000000 1.499249 1.483607 4.301707 0.000000 2.476490 2.479384 4.846645 1.543114 0.000000 1.492558 2.379342 2.469679 2.434953 3.398555 0.000000 3.057297 3.880746 5.085052 2.593081 1.544797 4.300290 0.000000 2.456964 2.437814 5.264459 1.534636 2.616462 3.540536 3.167847 0.000000 2.393565 1.473798 3.873179 2.370424 3.150555 1.544468 4.475115 3.614360 0.000000 4.445950 5.073501 6.071344 3.982770 2.596188 5.520169 1.553201 4.639682 5.549286 0.000000 2.437879 3.707342 1.463361 3.597228 4.099212 1.532387 4.735556 4.828875 2.599536 5.690120 0.000000 3.865057 3.033236 6.721164 2.579328 3.149860 4.809162 3.763420 1.543271 4.466332 4.967804 6.131295 0.000000 4.726464 5.444521 5.708774 4.560522 3.182880 5.486296 2.574869 5.577014 5.525774 1.548339 5.272552 6.089675 0.000000 5.454513 6.384522 6.891379 5.133297 3.936569 6.678440 2.543621 5.486790 6.912150 1.547294 6.785571 5.797282 2.540737 0.000000 2.671681 2.666354 4.500493 2.153185 1.106312 3.188184 2.184826 3.529238 2.830986 2.813067 3.573209 4.137242 2.818028 4.287382 0.000000 3.423754 2.695665 5.900258 2.161305 1.107170 4.226523 2.184920 2.888651 3.636871 2.866353 5.045549 2.839946 3.619409 4.207365 1.777682 0.000000 2.109328 2.892197 2.711679 3.067049 4.292128 1.106750 5.139397 3.789870 2.210547 6.465533 2.176782 5.098733 6.528754 7.538330 4.229350 5.065154 0.000000 3.498037 4.214885 5.767374 2.860443 2.177301 4.880239 1.108854 2.856041 5.069441 2.174164 5.520078 3.243860 3.511849 2.663993 3.094628 2.506452 5.567067 0.000000 2.672864 4.159430 4.252798 2.793923 2.178364 3.950032 1.108620 3.418913 4.494693 2.185189 4.169172 4.374136 2.775290 2.846341 2.562079 3.095279 4.737948 1.779405 0.000000 2.650801 3.385557 5.241835 2.153351 2.899624 3.996306 2.874662 1.105455 4.385162 4.363131 5.082173 2.192420 5.413206 4.933665 3.866345 3.331022 4.247920 2.347581 2.953556 0.000000 2.628042 2.594242 5.199755 2.133256 3.521686 3.418195 4.155573 1.104917 3.616369 5.666175 4.828682 2.185849 6.499155 6.503025 4.283092 3.847934 3.337417 3.893265 4.228889 1.776420 0.000000 2.933916 2.139764 4.085530 2.846830 3.069658 2.205938 4.397776 4.281781 1.110105 5.198511 2.679182 5.014012 4.931899 6.647517 2.395802 3.512405 3.094924 5.167711 4.481486 4.979052 4.500724 0.000000 3.311061 2.080448 4.480317 3.281209 4.172709 2.225472 5.542102 4.297127 1.100593 6.618620 3.216731 5.024692 6.580632 7.995452 3.872551 4.521503 2.445635 6.075264 5.575938 5.166413 4.079552 1.808433 0.000000 5.005145 5.131845 6.889912 4.232492 2.757114 6.009305 2.169622 4.820217 5.763702 1.111948 6.331413 4.810649 2.168267 2.166304 3.025816 2.576719 6.962622 2.549873 3.085843 4.706253 5.895238 5.368661 6.769803 0.000000 2.697781 3.811557 2.133597 3.600189 3.662996 2.168417 4.243009 4.996245 2.791145 4.953325 1.111962 6.175466 4.336065 6.108284 2.924548 4.594558 3.090822 5.174004 3.751798 5.219230 5.229466 2.449693 3.584914 5.582958 0.000000 3.413772 4.276271 2.053745 4.470936 5.018092 2.185130 5.778555 5.699967 2.938782 6.673178 1.104164 6.948467 6.138303 7.818381 4.398310 5.879832 2.525489 6.578865 5.257329 6.054953 5.583630 2.964440 3.213959 7.260029 1.806204 0.000000 4.256550 3.544661 7.084576 2.905320 2.899741 5.316142 3.288297 2.207138 4.930905 4.249311 6.484900 1.105261 5.492760 5.018031 3.933640 2.370376 5.783325 2.683926 4.103483 2.541782 3.114683 5.266433 5.615480 3.947293 6.345585 7.363721 0.000000 4.183795 2.691850 6.994329 2.813762 3.433295 4.821993 4.397020 2.191302 4.160491 5.517792 6.209663 1.104014 6.486657 6.529482 4.241754 2.955133 5.095063 4.077212 5.051048 3.109016 2.561802 4.703174 4.538037 5.242976 6.265022 6.898433 1.789685 0.000000 4.642082 3.977748 7.439760 3.525688 4.184750 5.615037 4.593317 2.187563 5.390161 5.796026 6.977212 1.104682 7.019624 6.429464 5.203186 3.901339 5.744864 3.887945 5.131983 2.554641 2.500469 6.031626 5.861288 5.651347 7.113527 7.791976 1.783318 1.788332 0.000000 4.480414 4.864297 5.473628 4.248946 2.893683 4.990679 2.864939 5.465309 4.811996 2.216445 4.781631 5.958014 1.105290 3.518623 2.208705 3.275560 6.080997 3.897453 3.147504 5.516602 6.326878 4.079042 5.810445 2.520445 3.783619 5.539075 5.450661 6.175059 6.975379 0.000000 4.533576 5.695224 5.034528 4.719025 3.577413 5.272788 2.828021 5.749313 5.601190 2.196166 4.833984 6.505123 1.107523 2.823162 3.181366 4.267187 6.268824 3.785085 2.572541 5.472412 6.574663 5.072985 6.668149 3.096298 3.929217 5.715354 6.031223 6.973612 7.397319 1.789382 0.000000 5.831724 6.447247 6.689742 5.616367 4.179373 6.555431 3.535988 6.590967 6.526416 2.199340 6.266498 6.979054 1.105822 2.760322 3.804952 4.448222 7.610635 4.349144 3.792203 6.408609 7.547970 5.849967 7.554300 2.529194 5.276411 7.075416 6.280488 7.360999 7.889940 1.782859 1.788095 0.000000 5.331439 6.648209 6.403452 5.310613 4.299538 6.563650 2.809696 5.673488 7.036543 2.198010 6.520204 6.234805 2.817964 1.107426 4.591649 4.806477 7.368819 2.991134 2.664324 4.993311 6.594557 6.824595 8.133647 3.096750 5.901361 7.566256 5.596355 7.028982 6.830036 3.851710 2.648535 3.132612 0.000000 6.438641 7.255237 7.730486 6.089827 4.777099 7.582843 3.517064 6.513796 7.733648 2.204468 7.587576 6.721115 2.777973 1.105981 4.990776 4.933675 8.494274 3.701531 3.852466 6.010574 7.550563 7.352267 8.811444 2.525440 6.811929 8.576888 5.864744 7.392702 7.365753 3.788373 3.164726 2.536817 1.787332 0.000000 5.705212 6.523595 7.437440 5.231039 4.178713 7.041638 2.790928 5.275612 7.253074 2.205528 7.350246 5.405894 3.513920 1.106314 4.769152 4.304821 7.814455 2.448190 3.227481 4.643380 6.303237 7.118918 8.306705 2.516102 6.782983 8.414175 4.570743 6.230088 5.886002 4.385216 3.845768 3.778108 1.788041 1.788760 0.000000 2.392678 4.591344 0.992720 3.853672 4.366775 2.559305 4.387180 4.671239 4.003008 5.442638 1.994559 6.155818 5.262465 6.140615 4.201603 5.453985 2.864448 4.980128 3.474503 4.486835 4.694646 4.275000 4.755962 6.312942 2.443261 2.867466 6.468931 6.565203 6.826518 5.184323 4.575458 6.272558 5.611745 7.033442 6.619103 0.000000 C11H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,13,14,8,7,5,11,9,10,6,4,3,2,1/E:(2,3)/rA:36OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s1;s5;s4;s2s6;s7;s3s6;s8;s10;s10;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7092723 0.4485238 0.3272287 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= 8256 NPrTT= 40830 LenC2= 7730 LenP2D= 25323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -656.821058613318 -656.911785797241 -0.090727183923 -657.153342061755 -0.241556264514 -657.162241152336 -0.008899090581 -657.167287840113 -0.005046687777 -657.167411086503 -0.000123246391 -657.167418701535 -0.000007615031 -657.167502459320 -0.000083757785 -657.167502848867 -0.000000389547 -657.167502892639 -0.000000043772 -657.167503021797 -0.000000129158 -657.167503029839 -0.000000008043 -657.167503030230 -0.000000000390 -657.167503030238 -0.000000000008 -657.167503030244 -0.000000000006 -657.167503030 15 6.538436521499e+02 -3.532785720311e+03 1.221973302932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 1.07D+02 1.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 1.55D+01 4.79D-01. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 3.19D-02 1.83D-02. 108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 6.33D-06 1.58D-04. 45 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 2.69D-10 2.78D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.80D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.564 -4.509 130.611 5.861 -2.685 112.075 197.464 -9.693 196.840 8.137 3.721 191.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1955.400S 2017-04-26T00:38:23.000+02:00 -18.77382 -18.77039 -18.75504 -10.00220 -9.96032 -9.95783 -9.94912 -9.90188 -9.89515 -9.89468 -9.89015 -9.88350 -9.88090 -9.88002 -0.98365 -0.92608 -0.89473 -0.74796 -0.72504 -0.68596 -0.66713 -0.62160 -0.61144 -0.58918 -0.56896 -0.54917 -0.50416 -0.49399 -0.47152 -0.44513 -0.43128 -0.42343 -0.42004 -0.40162 -0.38734 -0.38045 -0.37577 -0.37005 -0.36415 -0.35398 -0.34194 -0.33469 -0.32360 -0.32177 -0.31869 -0.30911 -0.30223 -0.29440 -0.28769 -0.28443 -0.27626 -0.27311 -0.26715 -0.22306 -0.22138 -0.20643 0.02393 0.04342 0.07068 0.07420 0.08215 0.09773 0.09897 0.10434 0.10972 0.11460 0.11774 0.12897 0.13049 0.13896 0.14440 0.14723 0.15317 0.15531 0.16091 0.16175 0.16965 0.17137 0.17419 0.18243 0.18600 0.19122 0.19525 0.19843 0.20814 0.21567 0.22494 0.22694 0.23001 0.24170 0.24925 0.25511 0.27016 0.27645 0.28423 0.28675 0.29661 0.30152 0.31479 0.32226 0.33914 0.34732 0.35111 0.35357 0.36569 0.36994 0.37358 0.37489 0.39643 0.40147 0.40851 0.42032 0.43114 0.44218 0.45951 0.47083 0.48029 0.50187 0.50268 0.52672 0.54571 0.57061 0.58087 0.64212 0.64921 0.69949 0.72005 0.75735 0.77682 0.82662 0.83550 0.85112 0.86632 0.90202 0.90905 0.93305 0.94862 0.95258 0.95699 0.97828 0.99453 1.00176 1.03263 1.04392 1.04990 1.05744 1.06934 1.08126 1.09196 1.09520 1.10512 1.11478 1.12454 1.12659 1.13752 1.14706 1.16536 1.19088 1.20599 1.24083 1.25625 1.28015 1.30505 1.32174 1.37877 1.41209 1.49572 1.64073 1.76301 1.82244 22.41428 22.48168 22.52624 22.57522 22.59403 22.60257 22.63690 22.63959 22.66210 22.68453 22.69815 41.48531 41.56430 41.58142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.331909 -0.273228 -0.440670 0.365127 -0.450558 -0.070349 -0.383198 -0.438567 -0.362459 -0.011453 -0.318559 -0.705501 -0.711636 -0.718421 0.208647 0.225527 0.242151 0.199956 0.213086 0.220731 0.224826 0.192196 0.236412 0.191368 0.186073 0.211200 0.214195 0.244477 0.216219 0.212450 0.207820 0.213690 0.208591 0.213191 0.213273 0.355302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.331909 -0.273228 -0.085368 0.365127 -0.016384 0.171802 0.029844 0.006990 0.066149 0.179914 0.078714 -0.030610 -0.077675 -0.083366 0.00000 -4.03571459e-01 3.54034508e-01 5.72155822e-01 1.38564040e+02 -4.50884923e+00 1.30611367e+02 5.86060047e+00 -2.68511242e+00 1.12075247e+02 -14.9693 -9.4102 -0.0009 -0.0004 0.0003 10.0856 15.0499 20.4206 53.2932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0779 12.0582 53.0633 75.9516 92.5162 99.2372 128.6030 148.7472 192.5362 203.0247 212.3706 225.8916 237.2258 269.5594 309.4803 330.4252 366.4224 391.9529 400.1968 405.8807 450.4697 465.0376 491.8372 492.3597 617.4221 650.8129 731.4683 742.6512 772.2760 819.6500 828.9913 852.6077 913.0495 914.4392 929.6189 941.9122 956.3846 961.5828 982.1624 993.8930 1008.8809 1035.1411 1058.9131 1068.1235 1078.6799 1097.7202 1108.8417 1137.6198 1158.6009 1176.3988 1181.3575 1195.6288 1197.7070 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