Gaussian 09 GINC-KIMIK2023 CBGUSER 000246895 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32710.inp" -scrdir="/scratch/" chk=000246895.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246895 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 9 10 25 4 5 9 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 11 12 13 26 27 28 29 30 31 32 33 34 1.2204 1.4006 1.5053 1.0141 1.5412 1.5413 1.5354 1.1186 1.5346 1.1062 1.1079 1.5347 1.1051 1.1082 1.5335 1.1043 1.1134 1.5349 1.1087 1.105 1.1059 1.106 1.5412 1.5363 1.5367 1.0966 1.0946 1.0949 1.1031 1.0935 1.093 1.1029 1.0933 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 4 4 4 5 5 9 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 2 2 2 11 11 12 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 25 25 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 3 3 11 12 13 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.3604 120.1002 116.4615 110.8499 110.6591 107.6834 110.4323 108.6944 108.4266 112.3752 108.8844 109.5162 109.9292 109.2666 106.7071 112.0042 110.6532 108.6011 109.8743 109.429 106.0905 111.6417 109.9779 108.6796 110.3625 109.7031 106.3198 111.0377 109.7088 109.9626 109.4717 110.2197 106.3272 110.6582 109.8765 110.0883 109.9025 110.026 106.193 121.0797 124.6696 114.2362 107.341 109.0287 109.221 110.3038 110.2758 110.5966 110.3211 112.2053 112.1102 106.8463 106.8361 108.2389 110.4432 112.0811 111.5336 107.0847 107.4007 108.0764 110.4067 112.1314 111.514 107.1674 107.3503 108.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 25 25 9 9 9 25 25 25 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 5 5 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 1 3 1 3 11 12 13 11 12 13 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1.7785 -179.5401 178.4521 -2.8665 179.4569 -61.0562 59.8967 2.6714 122.1582 -116.8889 52.5431 -69.4894 174.177 -70.3341 167.6334 51.2998 171.321 49.2886 -67.045 -53.5741 -176.5424 67.3935 69.4342 -53.534 -169.5981 -171.7396 65.2922 -50.7719 15.4314 -163.1955 -107.688 73.6851 133.323 -45.3039 -54.2276 -177.0853 66.9053 67.2097 -55.648 -171.6574 -176.0037 61.1386 -54.8708 56.1528 -64.9886 178.4072 179.5607 58.4192 -58.1849 -64.3349 174.5237 57.9196 55.7726 177.3177 -66.069 178.4106 -60.0442 56.569 -64.7634 56.7817 173.395 -56.6734 -178.2032 65.2048 64.6073 -56.9224 -173.5145 -178.7784 59.6918 -56.9002 179.5702 -61.4196 60.6346 60.9028 179.913 -58.0327 -61.5465 57.4637 179.5179 60.8634 -58.4486 -179.7838 178.4946 59.1826 -62.1527 -59.2447 -178.5567 60.108 -60.853 58.5718 179.8944 -178.5831 -59.1583 62.1643 59.1398 178.5646 -60.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6884 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.90D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00280 0.00287 0.00295 0.00321 0.00470 0.00527 0.00591 0.00802 0.01625 0.01811 0.02092 0.03639 0.03842 0.04039 0.04063 0.04393 0.04581 0.04651 0.04770 0.04829 0.05255 0.05355 0.05449 0.05527 0.05573 0.05575 0.05587 0.05618 0.05638 0.05769 0.05951 0.06097 0.06720 0.07849 0.07976 0.08034 0.08142 0.08213 0.08399 0.08836 0.11994 0.12095 0.14390 0.14751 0.15135 0.15283 0.15710 0.15802 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16032 0.16218 0.17824 0.21574 0.22861 0.23457 0.26979 0.27293 0.27647 0.27887 0.28332 0.28442 0.28833 0.28926 0.29316 0.29489 0.29748 0.31673 0.32533 0.32727 0.32789 0.32842 0.32952 0.33035 0.33056 0.33119 0.33133 0.33175 0.33236 0.33374 0.34053 0.34232 0.34286 0.34369 0.34421 0.34465 0.34518 0.35796 0.43895 0.45429 0.78653 RFO step: Lambda=-1.69344415D-06. 1 2 3 0.00261551 0.00000506 0.00000000 0.00000206 0.00000040 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.40544 2.61894 2.83098 1.93260 2.93222 2.95288 2.92592 2.10070 2.92682 2.09797 2.08981 2.92259 2.09402 2.09702 2.92319 2.09338 2.08708 2.92350 2.09461 2.09298 2.09246 2.09952 2.92483 2.93270 2.93202 2.08522 2.09155 2.09137 2.08216 2.08890 2.08887 2.08239 2.08898 2.08905 2.19913 2.04769 2.03634 1.92986 1.95654 1.88863 1.94376 1.87852 1.86274 1.97857 1.88056 1.91185 1.90499 1.91164 1.87311 1.95835 1.92957 1.88301 1.92672 1.89754 1.86545 1.95203 1.90803 1.89245 1.91992 1.91222 1.87751 1.93235 1.91399 1.91263 1.90749 1.92767 1.86861 1.93674 1.92050 1.91535 1.92244 1.90307 1.86427 2.13877 2.15633 1.98807 1.85859 1.91678 1.91803 1.92025 1.92105 1.92797 1.91780 1.94189 1.94028 1.88147 1.88141 1.89903 1.92172 1.93119 1.91984 1.89759 1.90055 1.89234 1.92156 1.93174 1.92024 1.89907 1.89869 1.89189 0.02384 -3.12059 -3.12545 0.01330 3.13850 -1.06607 1.05826 0.00456 2.08317 -2.07568 0.89049 -1.21948 3.03139 -1.28983 2.88338 0.85106 2.94387 0.83389 -1.19843 -0.93014 -3.08934 1.15968 1.25743 -0.90177 -2.93593 -2.98971 1.13427 -0.89988 0.29679 -2.84192 -1.87584 1.26863 2.36169 -0.77702 -0.91631 -3.04696 1.19409 1.17983 -0.95083 -2.99296 -3.05731 1.09521 -0.94692 0.99315 -1.11308 3.12371 -3.12924 1.04772 -0.99868 -1.08818 3.08878 1.04238 0.95598 3.08819 -1.14844 3.07981 -1.07117 0.97539 -1.14291 0.98931 3.03587 -0.99568 -3.12676 1.11599 1.11440 -1.01668 -3.05711 -3.11742 1.03469 -1.00575 3.13568 -1.06515 1.05442 1.05933 -3.14150 -1.02193 -1.06923 1.01312 3.13269 1.05456 -1.04360 -3.13402 3.09491 0.99675 -1.09367 -1.06382 3.12120 1.03078 -1.05672 1.04354 3.13400 -3.09829 -0.99802 1.09244 1.06092 -3.12200 -1.03154 -0.00030 -0.00007 -0.00018 0.00001 0.00010 0.00011 0.00003 -0.00001 0.00007 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00004 0.00017 -0.00011 -0.00015 0.00005 0.00002 0.00004 0.00008 0.00001 0.00002 0.00008 0.00000 0.00002 -0.00032 0.00025 0.00007 -0.00007 0.00018 -0.00002 -0.00007 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00006 0.00004 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00031 0.00034 -0.00003 0.00007 -0.00005 -0.00007 0.00004 0.00004 -0.00002 0.00002 0.00004 0.00006 -0.00003 -0.00005 -0.00005 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00006 -0.00003 0.00003 -0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 0.00011 0.00007 0.00009 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00008 -0.00006 -0.00008 0.00000 0.00001 -0.00001 0.00006 0.00007 0.00006 0.00007 0.00005 0.00007 0.00000 -0.00001 0.00000 -0.00006 -0.00007 -0.00006 0.00024 -0.00031 -0.00030 0.00004 0.00018 -0.00002 0.00040 -0.00010 0.00000 0.00006 -0.00001 -0.00001 0.00005 0.00003 -0.00002 0.00002 -0.00005 -0.00006 0.00000 0.00003 -0.00002 0.00009 0.00023 -0.00003 -0.00001 0.00006 0.00011 0.00007 0.00001 0.00007 0.00013 0.00004 0.00009 0.00012 -0.00020 -0.00021 0.00040 0.00011 0.00026 -0.00005 0.00013 -0.00014 -0.00034 0.00025 -0.00031 0.00015 -0.00014 0.00002 0.00002 0.00003 0.00014 -0.00034 -0.00011 0.00009 0.00019 -0.00005 -0.00014 0.00003 -0.00016 0.00011 0.00023 -0.00016 0.00009 -0.00014 0.00013 -0.00009 0.00019 -0.00015 -0.00001 0.00007 -0.00011 0.00003 0.00018 -0.00037 0.00041 -0.00005 0.00031 -0.00027 -0.00031 0.00020 0.00023 -0.00015 0.00012 -0.00013 -0.00018 0.00004 0.00012 0.00004 0.00001 -0.00017 -0.00016 0.00007 0.00020 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0.00000 0.00001 -0.00002 -0.00003 0.00008 -0.00004 0.00007 -0.00008 0.00006 -0.00029 -0.00043 0.00002 -0.00017 -0.00003 0.00019 -0.00012 -0.00020 0.00013 -0.00018 -0.00019 -0.00086 0.00153 -0.00065 0.00010 0.00077 -0.00049 -0.00023 -0.00063 0.00043 0.00019 0.00028 -0.00012 -0.00012 0.00006 -0.00031 0.00023 -0.00053 0.00088 0.00035 -0.00038 -0.00058 0.00025 0.00038 -0.00007 0.00027 -0.00021 -0.00066 0.00014 0.00015 0.00025 -0.00006 0.00006 -0.00055 0.00021 -0.00012 0.00017 0.00016 0.00006 -0.00050 -0.00027 0.00026 0.00001 0.00023 -0.00036 -0.00049 0.00049 0.00034 -0.00020 -0.00014 0.00050 0.00068 -0.00024 -0.00058 -0.00027 0.00016 0.00030 0.00032 -0.00036 -0.00055 0.00009 0.00024 0.00020 0.00012 -0.00039 -0.00031 0.00012 -0.00219 -0.00199 0.00206 0.00226 -0.00175 -0.00122 -0.00203 -0.00599 -0.00546 -0.00626 -0.00072 -0.00088 -0.00060 -0.00106 -0.00122 -0.00094 -0.00172 -0.00188 -0.00160 0.00050 0.00028 0.00074 0.00141 0.00118 0.00165 0.00142 0.00119 0.00166 0.00319 0.00298 0.00266 0.00245 0.00328 0.00308 0.00067 -0.00010 0.00051 0.00105 0.00028 0.00090 0.00064 -0.00013 0.00049 -0.00039 -0.00050 -0.00006 -0.00065 -0.00076 -0.00032 -0.00138 -0.00149 -0.00105 -0.00054 -0.00028 -0.00086 0.00029 0.00055 -0.00002 -0.00048 -0.00021 -0.00079 0.00041 0.00031 0.00079 0.00064 0.00054 0.00102 -0.00003 -0.00013 0.00034 0.00018 0.00010 0.00057 0.00021 0.00013 0.00060 -0.00008 -0.00016 0.00031 -0.00061 -0.00046 -0.00098 -0.00024 -0.00010 -0.00061 0.00038 0.00052 0.00000 -0.00087 -0.00107 -0.00071 -0.00107 -0.00127 -0.00091 -0.00177 -0.00198 -0.00162 -0.00054 0.00022 -0.00020 -0.00002 0.00019 0.00038 -0.00031 0.00008 0.00024 -0.00010 0.00007 -0.00005 -0.00002 0.00001 -0.00002 0.00003 -0.00006 -0.00008 0.00008 -0.00002 0.00006 0.00001 0.00029 -0.00032 -0.00043 0.00008 -0.00006 0.00004 0.00021 -0.00005 -0.00008 0.00017 -0.00009 -0.00007 -0.00105 0.00131 -0.00025 0.00021 0.00102 -0.00054 -0.00010 -0.00077 0.00009 0.00044 -0.00004 0.00003 -0.00027 0.00008 -0.00029 0.00026 -0.00039 0.00055 0.00024 -0.00029 -0.00039 0.00020 0.00023 -0.00004 0.00011 -0.00010 -0.00043 -0.00003 0.00024 0.00010 0.00007 -0.00003 -0.00036 0.00006 -0.00012 0.00024 0.00005 0.00009 -0.00032 -0.00063 0.00067 -0.00003 0.00054 -0.00062 -0.00080 0.00069 0.00057 -0.00035 -0.00002 0.00037 0.00050 -0.00020 -0.00047 -0.00023 0.00017 0.00013 0.00016 -0.00028 -0.00035 0.00015 0.00025 0.00005 0.00000 -0.00031 -0.00018 0.00019 -0.00143 -0.00177 0.00169 0.00136 -0.00215 -0.00135 -0.00271 -0.00525 -0.00446 -0.00581 -0.00157 -0.00149 -0.00114 -0.00235 -0.00227 -0.00192 -0.00271 -0.00263 -0.00228 0.00099 0.00078 0.00114 0.00240 0.00219 0.00255 0.00199 0.00178 0.00214 0.00228 0.00263 0.00132 0.00166 0.00225 0.00259 0.00112 0.00069 0.00110 0.00117 0.00074 0.00115 0.00072 0.00029 0.00069 -0.00003 -0.00025 -0.00001 -0.00016 -0.00039 -0.00015 -0.00067 -0.00090 -0.00066 -0.00020 -0.00019 -0.00050 0.00031 0.00032 0.00000 -0.00021 -0.00020 -0.00052 -0.00035 -0.00027 0.00004 -0.00003 0.00006 0.00036 -0.00044 -0.00036 -0.00006 0.00016 0.00013 0.00044 0.00022 0.00019 0.00050 -0.00017 -0.00020 0.00011 -0.00129 -0.00114 -0.00151 -0.00059 -0.00044 -0.00082 0.00035 0.00050 0.00012 0.00003 -0.00017 0.00010 -0.00049 -0.00069 -0.00042 -0.00150 -0.00170 -0.00143 2.40490 2.61915 2.83078 1.93258 2.93241 2.95326 2.92561 2.10078 2.92706 2.09787 2.08989 2.92254 2.09400 2.09703 2.92317 2.09340 2.08702 2.92342 2.09470 2.09296 2.09251 2.09953 2.92511 2.93239 2.93159 2.08530 2.09149 2.09141 2.08237 2.08885 2.08879 2.08255 2.08888 2.08899 2.19807 2.04901 2.03610 1.93006 1.95756 1.88809 1.94366 1.87775 1.86282 1.97901 1.88052 1.91188 1.90473 1.91171 1.87282 1.95862 1.92918 1.88356 1.92695 1.89724 1.86506 1.95223 1.90826 1.89241 1.92002 1.91212 1.87708 1.93233 1.91422 1.91274 1.90756 1.92763 1.86825 1.93680 1.92038 1.91558 1.92249 1.90316 1.86395 2.13814 2.15700 1.98804 1.85913 1.91615 1.91723 1.92094 1.92162 1.92762 1.91778 1.94225 1.94078 1.88127 1.88094 1.89880 1.92189 1.93132 1.92000 1.89730 1.90020 1.89250 1.92181 1.93179 1.92023 1.89875 1.89851 1.89208 0.02241 -3.12236 -3.12376 0.01466 3.13636 -1.06742 1.05555 -0.00069 2.07872 -2.08149 0.88892 -1.22097 3.03025 -1.29218 2.88111 0.84914 2.94115 0.83127 -1.20071 -0.92915 -3.08856 1.16083 1.25983 -0.89958 -2.93338 -2.98772 1.13605 -0.89774 0.29907 -2.83930 -1.87452 1.27029 2.36394 -0.77443 -0.91518 -3.04627 1.19519 1.18100 -0.95009 -2.99181 -3.05660 1.09550 -0.94623 0.99312 -1.11333 3.12370 -3.12940 1.04733 -0.99883 -1.08885 3.08788 1.04172 0.95578 3.08800 -1.14894 3.08011 -1.07085 0.97539 -1.14312 0.98910 3.03535 -0.99603 -3.12703 1.11603 1.11437 -1.01662 -3.05675 -3.11786 1.03433 -1.00580 3.13584 -1.06502 1.05486 1.05955 -3.14131 -1.02143 -1.06940 1.01292 3.13280 1.05327 -1.04474 -3.13553 3.09432 0.99631 -1.09449 -1.06347 3.12170 1.03091 -1.05669 1.04338 3.13411 -3.09878 -0.99871 1.09202 1.05942 -3.12370 -1.03297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000065 0.009265 0.002614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.291943e-06 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 9 10 25 4 5 9 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 11 12 13 26 27 28 29 30 31 32 33 34 1.2729 1.3859 1.4981 1.0227 1.5517 1.5626 1.5483 1.1116 1.5488 1.1102 1.1059 1.5466 1.1081 1.1097 1.5469 1.1078 1.1044 1.5471 1.1084 1.1076 1.1073 1.111 1.5478 1.5519 1.5516 1.1035 1.1068 1.1067 1.1018 1.1054 1.1054 1.102 1.1054 1.1055 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 4 4 4 5 5 9 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 2 2 2 11 11 12 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 25 25 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 3 3 11 12 13 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 126.0007 117.3242 116.6738 110.5726 112.1017 108.2108 111.3691 107.6314 106.7269 113.3638 107.7482 109.5407 109.1481 109.5288 107.3213 112.2055 110.5561 107.8887 110.3927 108.7208 106.8827 111.8428 109.3219 108.4294 110.003 109.5619 107.5732 110.7158 109.6634 109.5858 109.291 110.4471 107.0633 110.9672 110.0367 109.7413 110.1477 109.0377 106.8147 122.5427 123.5488 113.9083 106.4892 109.8234 109.8952 110.0223 110.068 110.4645 109.8818 111.262 111.1696 107.8002 107.7969 108.8063 110.1064 110.6489 109.9985 108.7236 108.8934 108.4233 110.0975 110.6805 110.0214 108.8086 108.787 108.3971 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 25 25 9 9 9 25 25 25 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 5 5 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 1 3 1 3 11 12 13 11 12 13 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 1.3661 -178.7968 -179.075 0.7621 179.8229 -61.0815 60.6338 0.2614 119.3571 -118.9276 51.0216 -69.8711 173.6857 -73.9019 165.2055 48.7623 168.6711 47.7785 -68.6647 -53.2931 -177.0063 66.445 72.0454 -51.6678 -168.2165 -171.2977 64.9891 -51.5596 17.0049 -162.8303 -107.4777 72.6871 135.315 -44.5202 -52.5005 -174.5781 68.4162 67.5991 -54.4785 -171.4841 -175.1712 62.7511 -54.2545 56.9033 -63.7745 178.9754 -179.2922 60.03 -57.22 -62.3481 176.9741 59.724 54.7735 176.9402 -65.8006 176.4598 -61.3735 55.8858 -65.4837 56.683 173.9423 -57.0483 -179.1504 63.9415 63.8506 -58.2515 -175.1597 -178.6147 59.2832 -57.6249 179.6611 -61.0288 60.4136 60.6954 -179.9945 -58.5522 -61.2626 58.0475 179.4899 60.422 -59.7938 -179.5661 177.3254 57.1095 -62.6628 -60.9524 178.8317 59.0594 -60.5457 59.7907 179.5652 -177.5187 -57.1823 62.5923 60.7861 -178.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 162.12379999999996 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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 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 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13239 0.85927 0.96454 0.84464 1.30940 1.05556 1.06296 0.43632 0.30670 0.27382 1.15921 0.83104 0.82010 0.76401 0.96151 1.08139 1.05172 0.13026 0.34808 0.30855 1.17428 0.81404 0.71817 0.63225 0.86726 0.87528 0.89486 0.10444 0.02215 0.12480 1.17428 0.81421 0.72244 0.63746 0.88075 0.89483 0.88733 0.13410 0.15506 0.12368 1.17429 0.81420 0.72352 0.63048 0.90783 0.86560 0.88738 0.18952 0.11282 0.12282 1.17426 0.81427 0.72052 0.63298 0.91601 0.87515 0.87893 0.17745 0.10468 0.13489 1.17427 0.81425 0.72253 0.62633 0.88957 0.90322 0.87306 0.12258 0.15050 0.12018 1.17428 0.81427 0.72376 0.61334 0.88115 0.86514 0.91678 0.14513 0.05925 0.18862 1.17452 0.81398 0.78798 0.26704 0.88591 0.78618 0.82519 0.04073 0.09349 0.07617 1.17445 0.81408 0.74135 0.43149 0.76897 0.89425 0.86323 0.00518 -0.01470 -0.01866 1.17423 0.81424 0.72571 0.70705 0.90605 0.90472 0.91418 0.21367 0.19448 0.21960 1.17421 0.81428 0.72515 0.69110 0.92936 0.86924 0.92858 0.21868 0.13849 0.23140 1.17422 0.81427 0.72535 0.69099 0.93463 0.92678 0.86547 0.22281 0.23024 0.13795 0.51202 0.27385 0.51579 0.28684 0.51294 0.27759 0.51729 0.28987 0.51402 0.28286 0.51731 0.29393 0.50602 0.23127 0.51351 0.27262 0.51641 0.28924 0.51629 0.28403 0.51567 0.29954 0.50232 0.20094 0.51239 0.25688 0.51498 0.26379 0.51465 0.26190 0.50612 0.22068 0.51530 0.27296 0.51549 0.27632 0.50654 0.22282 0.51552 0.27402 0.51539 0.27516 1.0662 -2.3002 -2.0784 3.2783 -76.5733 -83.4127 -80.5608 -1.1017 0.1285 -0.4599 3.6090 -3.2304 -0.3786 -1.1017 0.1285 -0.4599 10.9617 9.4385 -6.3343 -1.8959 3.0890 -0.2908 -1.2055 1.9866 -4.4582 1.6566 -2951.1647 -620.9356 -474.2290 7.9555 26.2109 6.5616 0.0069 -6.9300 6.8430 -608.5809 -571.5680 -186.6795 6.3477 -2.4929 4.6442 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 0 162.12379999999996 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332139 0.000000 2.489179 2.461152 0.000000 2.883753 3.795943 1.551667 0.000000 3.482701 3.131198 1.562595 2.559956 0.000000 3.116634 4.572369 2.590863 1.548808 2.985964 0.000000 3.626070 3.993811 2.580742 2.987082 1.546569 2.549292 0.000000 3.962425 4.951831 3.017682 2.564069 2.545180 1.546884 1.547052 0.000000 1.272906 1.385882 1.548329 2.571551 2.569470 3.240721 3.194893 3.830297 0.000000 2.954577 1.498091 3.908664 5.120912 4.511096 5.740732 5.152260 6.154923 2.570151 0.000000 4.426298 2.440503 4.837413 6.222481 5.223880 6.985236 6.067713 7.239721 3.789602 1.547752 0.000000 3.124336 2.495915 4.545803 5.451583 5.525522 6.143001 6.155015 6.886850 3.140915 1.551920 2.539450 0.000000 3.139016 2.496716 4.528756 5.631242 4.819932 5.847518 5.013180 6.074998 3.138612 1.551560 2.539864 2.549417 0.000000 3.237070 2.592247 1.111643 2.172908 2.174794 3.521001 3.512953 3.966313 2.150309 4.054467 4.720745 4.613119 4.988306 0.000000 3.968599 4.566437 2.165746 1.110198 2.853622 2.181598 3.430932 2.864692 3.496151 5.977772 6.930060 6.346901 6.586449 2.395588 0.000000 2.777334 3.943419 2.185987 1.105882 3.515861 2.183322 3.972823 3.514323 2.728306 5.115744 6.292494 5.122903 5.745528 2.559026 1.785101 0.000000 3.813149 2.810462 2.210332 3.525897 1.108107 4.004253 2.194108 3.511195 2.762123 4.060556 4.514008 5.290993 4.363717 2.550713 3.857243 4.364239 0.000000 4.440678 4.026270 2.176783 2.827649 1.109694 3.365093 2.173697 2.790920 3.502097 5.461521 6.036770 6.435910 5.885033 2.421742 2.671467 3.845791 1.781443 0.000000 3.986101 5.587074 3.534259 2.182048 3.977286 1.107766 3.509941 2.189139 4.230377 6.736980 8.011296 6.997231 6.861990 4.329183 2.472824 2.530355 5.038504 4.166360 0.000000 2.450113 4.318738 2.888859 2.167977 3.414278 1.104436 2.832750 2.180982 2.970159 5.264622 6.638171 5.570327 5.195524 3.907072 3.080348 2.459757 4.265263 4.063563 1.784855 0.000000 3.068798 3.643975 2.854544 3.373049 2.184980 2.816717 1.108420 2.180591 2.888270 4.560095 5.595536 5.557762 4.166482 3.876197 4.084458 4.167671 2.530069 3.092546 3.834289 2.649857 0.000000 4.655132 4.769144 3.534477 4.000706 2.183335 3.514005 1.107555 2.194814 4.169412 5.860649 6.608618 7.007515 5.604849 4.336614 4.274882 5.030992 2.510441 2.501738 4.357094 3.840416 1.782055 0.000000 4.522254 5.738684 4.027971 3.521107 3.508355 2.189208 2.190778 1.107281 4.614373 6.802500 7.948372 7.524923 6.496321 5.028438 3.869159 4.348605 4.357952 3.801033 2.538119 2.499556 2.509170 2.533062 0.000000 4.848305 5.598192 3.414540 2.858292 2.809864 2.188199 2.179229 1.111017 4.541397 6.916076 7.885082 7.670674 6.975295 4.151158 2.712583 3.870023 3.811891 2.596923 2.500221 3.097414 3.092852 2.507210 1.781059 0.000000 3.221564 1.022689 2.534079 4.025672 2.963538 4.963650 4.116740 5.176505 2.065850 2.160024 2.463410 3.231474 3.229495 2.333621 4.586070 4.302205 2.438915 3.673415 5.977989 4.914323 3.990537 4.760399 6.055785 5.654708 0.000000 5.132439 3.411097 5.857807 7.189838 6.254970 7.880233 6.989170 8.162468 4.688463 2.185125 1.103452 2.783107 2.788463 5.783574 7.950096 7.192821 5.537929 7.105051 8.896313 7.432194 6.413233 7.510199 8.802702 8.867846 3.555279 0.000000 4.813782 2.707296 4.884152 6.370475 4.932756 7.057180 5.752987 7.073294 4.039096 2.205213 1.106801 3.514365 2.784718 4.804932 7.010044 6.625381 4.053632 5.699285 8.129754 6.791374 5.336111 6.125275 7.763013 7.665199 2.477179 1.785865 0.000000 4.803032 2.700739 4.887805 6.252092 5.422558 7.226013 6.482146 7.573838 4.034561 2.203972 1.106704 2.786629 3.513736 4.524117 6.844473 6.247944 4.762595 6.097057 8.204508 6.992798 6.161336 7.065480 8.387424 8.113526 2.470749 1.785749 1.799873 0.000000 2.456867 2.750377 4.324128 4.958073 5.424966 5.504225 5.872956 6.398368 2.878616 2.190465 3.499419 1.101834 2.799929 4.567730 5.932121 4.521128 5.395519 6.360408 6.274117 4.829012 5.236456 6.811527 6.964593 7.238005 3.655423 3.801883 4.362984 3.788817 0.000000 3.636407 2.755108 4.609088 5.492975 5.726819 6.422339 6.575473 7.247545 3.436527 2.200061 2.767685 1.105400 3.515805 4.422498 6.263158 5.071811 5.518436 6.507329 7.223772 5.992280 6.136041 7.453057 7.996625 7.917478 3.246228 3.108953 3.794423 2.555475 1.793847 0.000000 4.032919 3.454946 5.614927 6.519502 6.510433 7.121809 7.057010 7.835421 4.169537 2.191732 2.803098 1.105382 2.784285 5.700288 7.437966 6.175669 6.196878 7.452254 7.969596 6.466545 6.367098 7.859669 8.401958 8.666542 4.141850 2.591985 3.817496 3.159984 1.795737 1.793348 0.000000 2.476644 2.752327 4.307729 5.160295 4.691819 5.167521 4.638737 5.498939 2.877505 2.190123 3.499783 2.798389 1.101952 4.955023 6.194308 5.229650 4.473166 5.793548 6.121521 4.383981 3.694557 5.328645 5.816451 6.483708 3.655083 3.805271 3.789019 4.361771 2.597114 3.816246 3.141316 0.000000 3.657569 2.756627 4.580075 5.794928 4.503792 5.930188 4.623478 5.872352 3.432746 2.200175 2.769349 3.516171 1.105438 5.072766 6.673315 6.108753 3.887123 5.541781 6.997263 5.383713 3.802492 5.022295 6.262494 6.724919 3.243319 3.118194 2.554668 3.793257 3.817486 4.369714 3.796208 1.794928 0.000000 4.044834 3.455759 5.601312 6.671513 5.920464 6.867646 6.081834 7.129004 4.168130 2.191780 2.803449 2.784932 1.105478 6.009633 7.644665 6.704038 5.422669 6.979751 7.850907 6.145430 5.191015 6.633097 7.490248 8.054686 4.140397 2.597685 3.154930 3.819542 3.144259 3.796358 2.562181 1.794719 1.793162 0.000000 1.5819951 0.4230345 0.4035066 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6867 LenP2D= 23018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.601877289307 -560.620160165697 -0.018282876390 -560.886482499356 -0.266322333659 -560.703257809289 0.183224690066 -560.982489774205 -0.279231964916 -561.006062146092 -0.023572371887 -561.007071398586 -0.001009252495 -561.007132156319 -0.000060757732 -561.007143300305 -0.000011143986 -561.007290877200 -0.000147576896 -561.007291301682 -0.000000424481 -561.007291290426 0.000000011256 -561.007291353763 -0.000000063338 -561.007291363242 -0.000000009479 -561.007291363681 -0.000000000439 -561.007291363763 -0.000000000081 -561.007291363753 0.000000000010 -561.007291364 17 5.584731191866e+02 -3.063339557866e+03 1.064843968292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19493024e-01 -9.04963809e-01 -8.17697968e-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 8 7 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 -0.003601205 0.046998758 0.052643985 0.001094967 0.004192573 0.007201821 0.000688803 0.003997870 -0.009708103 0.001094411 0.007289014 -0.002029600 -0.000892745 -0.008638788 -0.003871720 0.000625389 0.007121432 0.008675150 -0.000128904 -0.004962188 0.004213058 -0.003856381 -0.000007294 0.005791541 0.015295725 -0.044142059 -0.053649133 -0.004635915 -0.003130689 -0.004636036 0.001046051 0.001267922 0.001338215 -0.004839153 0.009213215 0.004102676 -0.006076925 0.004752800 0.007905268 0.001135355 -0.001307480 0.005407260 -0.001548603 -0.001515690 -0.001240181 0.000004294 -0.000744812 -0.000306103 0.001813979 -0.001264058 -0.000469321 -0.001616031 0.000386385 -0.000027383 -0.002619317 0.001088959 -0.001051102 -0.003844448 -0.002059704 -0.004305867 -0.000043677 0.000693633 0.000028989 -0.000306846 -0.001895595 -0.000373216 -0.000473327 -0.000101214 0.001210092 -0.001310770 -0.001303447 -0.002873141 -0.002704648 -0.003454444 -0.005854200 0.003826622 0.001604902 0.003360231 -0.003902323 -0.007277075 0.001087382 -0.000640006 0.003041585 -0.007407691 -0.000156557 -0.001415201 0.000455528 0.001165500 -0.000449993 -0.008261938 0.007905907 -0.001207520 0.003694032 0.000344632 0.000768041 -0.001220114 -0.001309264 -0.008322912 -0.001870131 0.008465408 0.000783074 0.002039750 0.053649133 0.010634685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -561.014131187427 -561.014200417978 -0.000069230552 -561.014199265943 0.000001152035 -561.014200975741 -0.000001709798 -561.014377487738 -0.000176511997 -561.014378097988 -0.000000610250 -561.014377796349 0.000000301639 -561.014378251906 -0.000000455557 -561.014378268438 -0.000000016532 -561.014378268881 -0.000000000443 -561.014378268974 -0.000000000093 -561.014378268986 -0.000000000012 -561.014378269 12 5.580007106007e+02 -3.042749876736e+03 1.054826848876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.719619 -14.015726 -9.986848 -9.951991 -9.906227 -9.895114 -9.894524 -9.882784 -9.882205 -9.878494 -9.875997 -9.875128 -9.869978 -0.931297 -0.836533 -0.747180 -0.718296 -0.666437 -0.657905 -0.625440 -0.612510 -0.571660 -0.537218 -0.524538 -0.500655 -0.485982 -0.430915 -0.421815 -0.409067 -0.399410 -0.388686 -0.380041 -0.376086 -0.355584 -0.350122 -0.345503 -0.333682 -0.328762 -0.322010 -0.319472 -0.318182 -0.306940 -0.302055 -0.291919 -0.291132 -0.285700 -0.264131 -0.252652 -0.249779 -0.207514 -0.185066 -0.015878 0.051444 0.085607 0.101051 0.106146 0.111102 0.112842 0.115947 0.121219 0.126008 0.127174 0.135234 0.142781 0.155872 0.161978 0.164832 0.168559 0.171659 0.176663 0.187461 0.190902 0.192361 0.197029 0.199979 0.207164 0.207635 0.216537 0.220637 0.221552 0.231944 0.238061 0.243775 0.245003 0.267284 0.281532 0.287340 0.294027 0.300004 0.302255 0.313455 0.319801 0.326275 0.331623 0.343729 0.356769 0.370545 0.372053 0.380180 0.383587 0.395972 0.399937 0.413560 0.424828 0.433791 0.452719 0.457942 0.476119 0.490774 0.501671 0.507628 0.509940 0.528199 0.542038 0.565073 0.602290 0.620189 0.664444 0.679502 0.699656 0.755812 0.771278 0.811794 0.824858 0.857365 0.868644 0.877864 0.927209 0.953651 0.964033 0.969009 0.982003 0.989061 0.998941 1.021604 1.047818 1.062431 1.072006 1.092544 1.119137 1.134878 1.139233 1.141337 1.144643 1.168393 1.181563 1.185096 1.198807 1.234220 1.244065 1.265271 1.275044 1.292246 1.301128 1.349148 1.431757 1.438303 1.519787 1.779482 22.435455 22.516616 22.529828 22.621078 22.631563 22.634688 22.638313 22.650138 22.682136 22.687422 22.693914 31.530952 41.603964 29.117113 22.045094 15.957577 15.962660 15.957398 15.958135 15.955932 15.958269 15.958075 15.958604 15.956159 15.956171 15.958078 2.440076 2.037776 1.340250 1.482654 1.450017 1.403054 1.338962 1.337781 1.548293 1.369876 1.487644 1.499499 1.238849 1.141474 1.027904 1.252429 1.038579 1.020407 1.027826 1.018899 1.153470 1.640836 1.230482 1.147333 1.285485 1.141097 1.326876 1.081279 1.296002 1.539181 1.311306 1.275787 1.218991 1.159470 1.343524 1.353221 1.975047 2.319454 2.089777 1.222011 1.090607 1.214992 1.158279 1.086857 1.192588 1.083064 1.155752 1.204712 1.122911 1.189582 1.218567 0.978814 0.972438 1.083417 1.141300 1.170363 1.058886 1.325891 1.396232 1.336030 1.376045 1.201482 1.596761 1.280038 1.253222 1.256195 1.273129 1.051910 1.259313 1.467473 1.479067 1.574831 1.169094 1.356636 1.513209 1.479849 1.222825 1.985049 1.468949 1.276178 1.578265 1.454052 1.675546 1.991302 1.975341 1.317625 1.382911 2.031569 1.907604 1.992755 2.540823 2.747309 2.440645 2.756458 2.273351 2.380547 2.361739 1.999270 2.223933 2.665956 2.247251 2.151497 1.766363 2.183755 1.738804 1.936972 2.227025 1.898096 2.201176 2.580025 2.721414 2.757412 2.978018 2.834916 2.918791 2.935382 3.120458 3.084616 2.887625 2.933837 2.874370 2.948876 2.904414 2.831548 2.700089 2.724761 2.733206 2.642781 2.672737 2.663837 2.665445 2.725898 2.659974 2.749478 2.948357 2.863355 2.759185 2.644682 2.639436 2.911815 2.835242 2.718048 2.956746 2.941629 3.845548 5.213316 57.414311 57.417140 57.410106 57.411370 57.407089 57.388522 57.400007 57.380463 57.375683 57.381847 57.381727 80.072165 105.842762 5.580007106007D+02 PT1183.600S 2018-01-29T07:19:28.000+01:00 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 O N 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 -0.245590 -0.455863 -0.227523 -0.424149 -0.428458 -0.429121 -0.396503 -0.381714 0.248800 0.340341 -0.773939 -0.720503 -0.722706 0.214139 0.197368 0.209464 0.192843 0.203113 0.188757 0.262701 0.213876 0.194355 0.199675 0.184793 0.296739 0.230733 0.221233 0.223443 0.273200 0.211742 0.208190 0.270644 0.210461 0.209456 0.00000 -9.89511 -9.89452 -9.88278 -9.88220 -9.87849 -9.87600 -9.87513 -9.86998 -0.93130 -0.83653 -0.74718 -0.71830 -0.66644 -0.65791 -0.62544 -0.61251 -0.57166 -0.53722 -0.52454 -0.50065 -0.48598 -0.43091 -0.42181 -0.40907 -0.39941 -0.38869 -0.38004 -0.37609 -0.35558 -0.35012 -0.34550 -0.33368 -0.32876 -0.32201 -0.31947 -0.31818 -0.30694 -0.30205 -0.29192 -0.29113 -0.28570 -0.26413 -0.25265 -0.24978 -0.20751 -0.18507 -0.01588 0.05144 0.08561 0.10105 0.10615 0.11110 0.11284 0.11595 0.12122 0.12601 0.12717 0.13523 0.14278 0.15587 0.16198 0.16483 0.16856 0.17166 0.17666 0.18746 0.19090 0.19236 0.19703 0.19998 0.20716 0.20763 0.21654 0.22064 0.22155 0.23194 0.23806 0.24377 0.24500 0.26728 0.28153 0.28734 0.29403 0.30000 0.30226 0.31345 0.31980 0.32628 0.33162 0.34373 0.35677 0.37055 0.37205 0.38018 0.38359 0.39597 0.39994 0.41356 0.42483 0.43379 0.45272 0.45794 0.47612 0.49077 0.50167 0.50763 0.50994 0.52820 0.54204 0.56507 0.60229 0.62019 0.66444 0.67950 0.69966 0.75581 0.77128 0.81179 0.82486 0.85736 0.86864 0.87786 0.92721 0.95365 0.96403 0.96901 0.98200 0.98906 0.99894 1.02160 1.04782 1.06243 1.07201 1.09254 1.11914 1.13488 1.13923 1.14134 1.14464 1.16839 1.18156 1.18510 1.19881 1.23422 1.24406 1.26527 1.27504 1.29225 1.30113 1.34915 1.43176 1.43830 1.51979 1.77948 22.43546 22.51662 22.52983 22.62108 22.63156 22.63469 22.63831 22.65014 22.68214 22.68742 22.69391 31.53095 41.60396 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 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 -18.71962 -14.01573 -9.98685 -9.95199 -9.90623 -9.89511 -9.89452 -9.88278 -9.88220 -9.87849 -9.87600 -9.87513 -9.86998 -0.93130 -0.83653 -0.74718 -0.71830 -0.66644 -0.65791 -0.62544 -0.61251 -0.57166 -0.53722 -0.52454 -0.50065 -0.48598 -0.43091 -0.42181 -0.40907 -0.39941 -0.38869 -0.38004 -0.37609 -0.35558 -0.35012 -0.34550 -0.33368 -0.32876 -0.32201 -0.31947 -0.31818 -0.30694 -0.30205 -0.29192 -0.29113 -0.28570 -0.26413 -0.25265 -0.24978 -0.20751 -0.18507 -0.01588 0.05144 0.08561 0.10105 0.10615 0.11110 0.11284 0.11595 0.12122 0.12601 0.12717 0.13523 0.14278 0.15587 0.16198 0.16483 0.16856 0.17166 0.17666 0.18746 0.19090 0.19236 0.19703 0.19998 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-0.02945 0.02335 0.01283 0.02074 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13249 0.85920 0.96810 0.86645 1.30689 1.03606 1.04189 0.45442 0.32261 0.29588 1.15921 0.83105 0.82158 0.75480 0.96845 1.08225 1.04688 0.11499 0.34834 0.30141 1.17432 0.81403 0.71793 0.64466 0.86256 0.86816 0.89145 0.10798 0.03112 0.10616 1.17430 0.81421 0.72246 0.64543 0.87293 0.89551 0.88390 0.12173 0.15463 0.13297 1.17432 0.81420 0.72328 0.63913 0.90383 0.85695 0.88472 0.17743 0.11532 0.12862 1.17428 0.81427 0.72161 0.63365 0.90877 0.87045 0.88109 0.16825 0.10312 0.14446 1.17430 0.81426 0.72250 0.63156 0.88327 0.90065 0.87169 0.11575 0.14791 0.12589 1.17431 0.81428 0.72337 0.62291 0.87598 0.85992 0.91465 0.14344 0.06438 0.18508 1.17458 0.81402 0.78743 0.28369 0.87777 0.77632 0.81200 0.05874 0.09637 0.08507 1.17448 0.81409 0.74007 0.44315 0.76037 0.89067 0.86464 0.01180 -0.00654 -0.00835 1.17426 0.81425 0.72455 0.71334 0.90617 0.89714 0.90486 0.21915 0.18911 0.21142 1.17425 0.81429 0.72488 0.69728 0.92047 0.86544 0.92296 0.20932 0.13948 0.22348 1.17425 0.81429 0.72503 0.69705 0.92904 0.92088 0.85888 0.21366 0.22457 0.13643 0.51529 0.27879 0.51434 0.29578 0.51298 0.27587 0.51581 0.29377 0.51328 0.28860 0.51564 0.29829 0.50999 0.23121 0.51292 0.27324 0.51517 0.29366 0.51544 0.28525 0.51377 0.30676 0.49886 0.19799 0.50974 0.26154 0.51022 0.27280 0.51021 0.27253 0.50633 0.22266 0.51086 0.28503 0.51066 0.28697 0.50668 0.22498 0.51083 0.28485 0.51054 0.28606 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 O N 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 -0.283985 -0.428961 -0.218374 -0.418075 -0.417811 -0.419958 -0.387778 -0.378309 0.233996 0.315611 -0.754258 -0.691834 -0.694075 0.205914 0.189888 0.211147 0.190415 0.198117 0.186068 0.258803 0.213848 0.191169 0.199305 0.179471 0.303144 0.228727 0.216982 0.217261 0.271005 0.204112 0.202366 0.268344 0.204320 0.203406 0.00000 4.92258432e-01 -9.97745261e-01 -9.15437394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2512 -2.5360 -2.3268 3.6621 -75.8186 -84.2250 -80.8669 -1.1179 0.0540 -0.8813 4.4849 -3.9215 -0.5634 -1.1179 0.0540 -0.8813 12.6960 5.9525 -9.8052 -2.7175 2.6580 -0.4983 -1.3578 1.0818 -5.6662 1.3112 -3049.1026 -635.4159 -473.8170 1.8998 27.6750 2.0790 -1.2215 -8.7682 7.1047 -630.7391 -589.6159 -190.1219 5.2304 -1.3045 4.5217 0 -561.0143783 4.803E-9 7.439E-5 3.3344136,-2.9155324,-0.4188812,-0.8311611,0.040131,-0.6552153 C01 [X(C11H21N1O1)] 0.4922584 -0.9977453 -0.9154374 @ 0.000266069 -0.000239484 -0.000177628 -0.000083963 -0.000003628 0.000116334 0.000200477 0.000161371 0.000049689 -0.000012707 -0.000009389 -0.000066257 -0.000058928 -0.000066555 0.000030968 -0.000055013 -0.000011708 0.000052685 -0.000015606 0.000048961 -0.000034785 0.000051485 0.000000540 -0.000067380 -0.000108002 0.000217612 0.000239738 0.000126905 -0.000015130 -0.000011198 -0.000044534 -0.000062068 0.000005688 -0.000120607 -0.000144900 0.000014179 -0.000086829 0.000090755 -0.000168200 -0.000053039 -0.000061334 -0.000007889 0.000011513 0.000009207 0.000009951 -0.000009985 0.000031434 -0.000027349 0.000018097 0.000007558 -0.000019219 -0.000005253 -0.000045072 0.000003259 -0.000017220 0.000013888 0.000012504 -0.000045405 0.000013785 -0.000048313 0.000008982 -0.000019622 0.000046752 -0.000004437 0.000006160 0.000018443 -0.000014509 0.000010297 0.000006888 -0.000045512 -0.000023396 -0.000005814 0.000101124 0.000002624 -0.000028286 0.000061329 -0.000012596 -0.000002621 0.000022761 -0.000030492 -0.000011626 0.000051379 -0.000030599 -0.000041212 -0.000038193 0.000076386 0.000018332 -0.000024948 0.000003040 -0.000011082 0.000003800 0.000004336 0.000037527 -0.000057676 0.000024959 0.000065038 -0.000040719 0.000018556 -0.000001180 0.000019161 0.000034505 0.000002065 162.12379999999996 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246895 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24813.inp" -scrdir="/scratch/" chk=000246895-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 000246895 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000251 0.000075 0.066754 0.029712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.248419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.9079785468 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332139 0.000000 2.489178 2.461151 0.000000 2.883753 3.795943 1.551666 0.000000 3.482701 3.131198 1.562595 2.559956 0.000000 3.116634 4.572369 2.590862 1.548809 2.985964 0.000000 3.626070 3.993811 2.580742 2.987082 1.546569 2.549291 0.000000 3.962424 4.951831 3.017681 2.564069 2.545180 1.546883 1.547052 0.000000 1.272906 1.385881 1.548329 2.571551 2.569470 3.240721 3.194893 3.830297 0.000000 2.954577 1.498091 3.908664 5.120913 4.511096 5.740732 5.152260 6.154923 2.570151 0.000000 4.426299 2.440504 4.837414 6.222481 5.223880 6.985236 6.067714 7.239721 3.789603 1.547752 0.000000 3.124336 2.495915 4.545804 5.451584 5.525522 6.143001 6.155015 6.886850 3.140915 1.551920 2.539450 0.000000 3.139016 2.496716 4.528756 5.631242 4.819932 5.847517 5.013180 6.074997 3.138612 1.551559 2.539864 2.549416 0.000000 3.237070 2.592247 1.111644 2.172908 2.174794 3.521001 3.512954 3.966313 2.150309 4.054468 4.720746 4.613120 4.988306 0.000000 3.968598 4.566437 2.165746 1.110198 2.853622 2.181598 3.430931 2.864692 3.496151 5.977772 6.930060 6.346901 6.586448 2.395587 0.000000 2.777333 3.943419 2.185987 1.105881 3.515861 2.183322 3.972823 3.514322 2.728306 5.115744 6.292494 5.122903 5.745527 2.559026 1.785101 0.000000 3.813149 2.810462 2.210332 3.525897 1.108107 4.004252 2.194107 3.511195 2.762123 4.060557 4.514009 5.290994 4.363717 2.550714 3.857243 4.364238 0.000000 4.440677 4.026270 2.176783 2.827648 1.109693 3.365092 2.173697 2.790920 3.502096 5.461521 6.036770 6.435910 5.885033 2.421742 2.671466 3.845790 1.781443 0.000000 3.986101 5.587074 3.534259 2.182048 3.977286 1.107767 3.509941 2.189139 4.230377 6.736980 8.011296 6.997231 6.861990 4.329183 2.472824 2.530356 5.038503 4.166360 0.000000 2.450113 4.318737 2.888858 2.167977 3.414278 1.104435 2.832749 2.180981 2.970159 5.264622 6.638171 5.570327 5.195524 3.907072 3.080348 2.459756 4.265263 4.063562 1.784855 0.000000 3.068799 3.643975 2.854543 3.373049 2.184980 2.816716 1.108420 2.180590 2.888270 4.560095 5.595536 5.557762 4.166483 3.876197 4.084456 4.167671 2.530068 3.092545 3.834288 2.649857 0.000000 4.655132 4.769144 3.534477 4.000706 2.183335 3.514004 1.107555 2.194814 4.169412 5.860650 6.608618 7.007515 5.604850 4.336615 4.274882 5.030992 2.510441 2.501738 4.357094 3.840416 1.782055 0.000000 4.522255 5.738685 4.027971 3.521107 3.508355 2.189208 2.190778 1.107280 4.614373 6.802501 7.948372 7.524924 6.496321 5.028439 3.869158 4.348605 4.357952 3.801032 2.538119 2.499556 2.509170 2.533061 0.000000 4.848304 5.598192 3.414540 2.858292 2.809864 2.188198 2.179229 1.111018 4.541397 6.916075 7.885081 7.670674 6.975295 4.151158 2.712582 3.870022 3.811890 2.596922 2.500221 3.097414 3.092852 2.507210 1.781059 0.000000 3.221563 1.022689 2.534079 4.025672 2.963538 4.963649 4.116740 5.176504 2.065849 2.160024 2.463411 3.231474 3.229494 2.333622 4.586069 4.302204 2.438916 3.673415 5.977989 4.914322 3.990536 4.760399 6.055785 5.654708 0.000000 5.132440 3.411098 5.857807 7.189838 6.254970 7.880233 6.989170 8.162468 4.688463 2.185124 1.103452 2.783107 2.788463 5.783574 7.950096 7.192820 5.537930 7.105051 8.896313 7.432194 6.413233 7.510200 8.802703 8.867846 3.555279 0.000000 4.813782 2.707296 4.884152 6.370475 4.932755 7.057179 5.752987 7.073294 4.039096 2.205213 1.106801 3.514365 2.784718 4.804932 7.010043 6.625380 4.053632 5.699284 8.129753 6.791374 5.336111 6.125275 7.763013 7.665198 2.477179 1.785866 0.000000 4.803031 2.700738 4.887805 6.252092 5.422558 7.226012 6.482145 7.573837 4.034560 2.203971 1.106704 2.786629 3.513735 4.524116 6.844472 6.247943 4.762595 6.097056 8.204508 6.992798 6.161335 7.065479 8.387424 8.113525 2.470749 1.785749 1.799873 0.000000 2.456866 2.750377 4.324127 4.958073 5.424966 5.504225 5.872956 6.398367 2.878616 2.190465 3.499420 1.101834 2.799928 4.567730 5.932121 4.521128 5.395520 6.360408 6.274116 4.829011 5.236455 6.811527 6.964593 7.238004 3.655422 3.801884 4.362984 3.788817 0.000000 3.636407 2.755108 4.609088 5.492974 5.726819 6.422338 6.575472 7.247544 3.436527 2.200061 2.767685 1.105399 3.515804 4.422498 6.263158 5.071810 5.518436 6.507328 7.223772 5.992280 6.136041 7.453056 7.996625 7.917477 3.246227 3.108953 3.794423 2.555475 1.793848 0.000000 4.032919 3.454946 5.614927 6.519503 6.510434 7.121809 7.057010 7.835421 4.169537 2.191732 2.803098 1.105382 2.784284 5.700288 7.437966 6.175669 6.196879 7.452254 7.969596 6.466545 6.367098 7.859669 8.401958 8.666542 4.141850 2.591984 3.817496 3.159984 1.795737 1.793348 0.000000 2.476644 2.752327 4.307729 5.160295 4.691819 5.167520 4.638737 5.498939 2.877505 2.190122 3.499783 2.798388 1.101952 4.955023 6.194308 5.229650 4.473166 5.793548 6.121521 4.383981 3.694557 5.328645 5.816451 6.483708 3.655082 3.805271 3.789018 4.361770 2.597113 3.816245 3.141316 0.000000 3.657570 2.756627 4.580075 5.794928 4.503792 5.930187 4.623477 5.872351 3.432746 2.200175 2.769350 3.516171 1.105439 5.072767 6.673315 6.108753 3.887123 5.541781 6.997263 5.383713 3.802492 5.022295 6.262494 6.724919 3.243319 3.118195 2.554669 3.793257 3.817486 4.369714 3.796208 1.794928 0.000000 4.044834 3.455760 5.601312 6.671513 5.920464 6.867645 6.081835 7.129004 4.168130 2.191781 2.803450 2.784932 1.105479 6.009633 7.644665 6.704038 5.422670 6.979751 7.850906 6.145430 5.191015 6.633097 7.490248 8.054685 4.140397 2.597686 3.154931 3.819542 3.144259 3.796357 2.562181 1.794718 1.793163 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:11,12,13,8,6,7,4,5,3,9,10,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,13.1/rA:34O1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s2;s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5819953 0.4230346 0.4035066 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= 7260 NPrTT= 35847 LenC2= 6867 LenP2D= 23018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.03D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.615482505439 -560.577786220233 0.037696285207 -560.853390055378 -0.275603835146 -560.646807379439 0.206582675940 -560.980187756644 -0.333380377205 -561.012325599008 -0.032137842364 -561.013984784380 -0.001659185372 -561.014170298385 -0.000185514005 -561.014197679235 -0.000027380850 -561.014198232137 -0.000000552902 -561.014380247020 -0.000182014883 -561.014381011186 -0.000000764166 -561.014380967541 0.000000043645 -561.014381025918 -0.000000058377 -561.014381033600 -0.000000007682 -561.014381033987 -0.000000000387 -561.014381033987 0.000000000000 -561.014381033998 -0.000000000012 -561.014381034 18 5.580007070405e+02 -3.042749948466e+03 1.054826881845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283494. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.24D+02 4.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 1.84D+01 1.04D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 2.67D-02 2.02D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 1.00D-05 2.38D-04. 43 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 3.95D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 1.56D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.646 -3.145 115.903 1.276 -2.713 111.605 206.055 -10.097 196.016 2.832 -21.846 196.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808S 2018-01-29T07:27:08.000+01:00 -18.71962 -14.01573 -9.98685 -9.95199 -9.90623 -9.89511 -9.89452 -9.88278 -9.88221 -9.87849 -9.87600 -9.87513 -9.86998 -0.93130 -0.83653 -0.74718 -0.71830 -0.66644 -0.65791 -0.62544 -0.61251 -0.57166 -0.53722 -0.52454 -0.50065 -0.48598 -0.43092 -0.42182 -0.40907 -0.39941 -0.38869 -0.38004 -0.37609 -0.35558 -0.35012 -0.34550 -0.33368 -0.32876 -0.32201 -0.31947 -0.31818 -0.30694 -0.30205 -0.29192 -0.29113 -0.28570 -0.26413 -0.25265 -0.24978 -0.20751 -0.18507 -0.01588 0.05144 0.08561 0.10105 0.10615 0.11110 0.11284 0.11595 0.12122 0.12601 0.12717 0.13523 0.14278 0.15587 0.16198 0.16483 0.16856 0.17166 0.17666 0.18746 0.19090 0.19236 0.19703 0.19998 0.20716 0.20764 0.21654 0.22064 0.22155 0.23194 0.23806 0.24377 0.24500 0.26728 0.28153 0.28734 0.29403 0.30000 0.30225 0.31345 0.31980 0.32627 0.33162 0.34373 0.35677 0.37054 0.37205 0.38018 0.38359 0.39597 0.39994 0.41356 0.42483 0.43379 0.45272 0.45794 0.47612 0.49077 0.50167 0.50763 0.50994 0.52820 0.54204 0.56507 0.60228 0.62019 0.66444 0.67950 0.69966 0.75582 0.77128 0.81179 0.82486 0.85737 0.86864 0.87786 0.92721 0.95365 0.96403 0.96901 0.98200 0.98906 0.99894 1.02160 1.04782 1.06243 1.07201 1.09254 1.11914 1.13488 1.13923 1.14134 1.14464 1.16839 1.18156 1.18510 1.19881 1.23422 1.24406 1.26527 1.27504 1.29225 1.30113 1.34915 1.43176 1.43830 1.51979 1.77948 22.43546 22.51662 22.52983 22.62108 22.63156 22.63469 22.63831 22.65014 22.68214 22.68742 22.69391 31.53095 41.60396 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 O N 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 -0.283979 -0.428955 -0.218362 -0.418112 -0.417795 -0.419933 -0.387787 -0.378312 0.233984 0.315593 -0.754269 -0.691827 -0.694076 0.205912 0.189892 0.211157 0.190411 0.198113 0.186066 0.258797 0.213849 0.191171 0.199305 0.179470 0.303144 0.228731 0.216984 0.217264 0.271006 0.204113 0.202367 0.268346 0.204323 0.203408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.283979 -0.125810 -0.012450 -0.017063 -0.029271 0.024930 0.017233 0.000462 0.233984 0.315593 -0.091289 -0.014342 -0.017999 0.00000 -4.98497521e-01 1.00110250e+00 -9.08360243e-01 1.46645505e+02 -3.14507460e+00 1.15902951e+02 1.27600592e+00 -2.71281830e+00 1.11605060e+02 -19.8627 -14.0406 -8.2493 -0.0003 0.0005 0.0009 19.0447 52.7143 99.6745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3933 52.6094 99.6153 102.6504 133.1687 186.5152 197.7255 229.2202 250.6115 269.0981 272.1465 301.7384 318.0383 336.8889 364.3275 408.3676 418.3232 424.2457 466.8789 483.0059 513.9954 537.3084 657.8885 737.1836 757.1362 779.5914 802.2744 841.7854 865.1638 868.1235 902.0157 915.2220 923.9586 929.5929 940.8500 949.5080 1010.6676 1032.1200 1037.4513 1052.2600 1059.2923 1094.2463 1110.7297 1117.5341 1154.9024 1191.7092 1227.8533 1230.7734 1234.2101 1256.6075 1257.4253 1271.0581 1286.1913 1321.8495 1329.8753 1338.6698 1351.1116 1353.5731 1362.1663 1368.7390 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