Gaussian 09 GINC-KIMIK2024 CBGUSER 000062095 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2451.inp" -scrdir="/scratch/" chk=000062095.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062095 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 9 3 4 9 12 5 7 13 6 8 14 6 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2265 1.5341 1.5362 1.5049 1.0966 1.5332 1.5214 1.0995 1.5355 1.4932 1.1002 1.5327 1.0955 1.0965 1.0935 1.0957 1.0946 1.0947 1.0952 1.4999 1.3414 1.1035 1.095 1.0938 1.0954 1.0874 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 19 19 20 4 4 10 1 1 2 8 8 8 23 23 24 8 8 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 9 12 9 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 22 22 23 24 25 24 25 25 26 27 27 101.6454 112.7053 110.5573 112.4691 111.3062 108.1161 104.4152 115.6667 107.7413 113.3697 107.7792 107.5154 104.1686 115.7042 107.9848 113.7211 107.1706 107.6763 105.9605 110.9536 111.4944 111.2942 110.0143 107.1785 106.1023 114.9219 111.4573 105.1858 111.3423 107.6905 112.0768 110.646 110.3493 108.1647 107.494 107.9592 116.1729 121.9142 121.9129 123.4456 120.0281 116.5262 110.2794 111.1778 111.9641 108.4946 107.3749 107.3898 119.4226 126.3384 114.217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 3 3 4 4 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 11 11 11 4 4 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 1 22 1 22 1 22 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 26 27 26 27 40.2316 165.5354 -74.1778 -80.3811 44.9227 165.2095 158.494 -76.2022 44.0846 -40.1807 -165.7717 73.5273 80.5975 -44.9934 -165.6945 -157.9042 76.5049 -44.1962 -122.8577 57.042 122.9477 -57.1525 -0.3519 179.5478 -25.0748 -146.0044 94.6089 -151.8195 87.2509 -32.1358 89.3078 -31.6217 -151.0085 -63.8159 57.0029 176.4213 56.7503 177.5692 -63.0125 175.7746 -63.4065 56.0119 25.1383 -90.6327 146.5024 151.9757 36.2047 -86.6602 -89.1491 155.0799 32.215 -60.4052 119.5643 179.0481 -0.9824 60.4624 -119.5681 -0.0787 122.1171 -121.5166 120.6304 -117.1739 -0.8076 -120.7274 1.4683 117.8347 -56.3556 64.0307 -175.8468 123.675 -115.9388 4.1838 -179.6896 2.1218 0.2781 -177.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4709 LenP2D= 16685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00414 0.00511 0.00636 0.00652 0.00797 0.01473 0.02070 0.02219 0.02878 0.02955 0.03594 0.03792 0.04020 0.04373 0.04606 0.04909 0.04975 0.05107 0.05496 0.05544 0.05583 0.05613 0.05823 0.06592 0.06877 0.07119 0.07237 0.07370 0.07425 0.10263 0.10733 0.14170 0.14572 0.15708 0.15984 0.15996 0.16000 0.16003 0.16027 0.16056 0.16178 0.16216 0.18183 0.20526 0.22143 0.24870 0.25207 0.26607 0.27936 0.28697 0.29283 0.30157 0.30855 0.31952 0.33010 0.33426 0.33701 0.33819 0.34053 0.34117 0.34170 0.34200 0.34215 0.34231 0.34264 0.34300 0.34325 0.34375 0.34829 0.35202 0.35484 0.37389 0.58376 0.89238 RFO step: Lambda=-3.96869290D-08. 1 2 0.00112942 0.00000071 0.00000055 0.00000023 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 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 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 2.37373 2.95935 2.97814 2.86617 2.08736 2.95257 2.91107 2.09781 2.94351 2.88785 2.10432 2.95372 2.08733 2.09110 2.08888 2.08616 2.09079 2.08914 2.08932 2.87517 2.57006 2.11760 2.09418 2.09217 2.08463 2.07167 2.06908 1.77374 1.95849 1.94971 1.93595 1.96213 1.88398 1.82434 2.01475 1.84061 1.99939 1.88486 1.88998 1.81504 2.00799 1.82388 2.05430 1.88271 1.86424 1.85756 1.93564 1.91992 1.95945 1.93051 1.86165 1.84994 1.92277 1.93904 1.92240 1.96578 1.86476 1.94622 1.94615 1.93132 1.87813 1.87657 1.88247 2.01415 2.15142 2.11715 2.16939 2.09519 2.01858 1.93680 1.94205 1.94470 1.86672 1.88727 1.88327 2.11209 2.14058 2.03049 0.67767 2.89028 -1.30766 -1.39131 0.82130 2.90654 2.77331 -1.29727 0.78798 -0.70995 -2.98219 1.26270 1.37511 -0.89713 -2.93542 -2.79680 1.21414 -0.82415 -2.16554 0.98271 2.14708 -0.98785 -0.00970 3.13855 -0.39474 -2.53069 1.69724 -2.61683 1.53040 -0.52485 1.55903 -0.57692 -2.63218 -1.09909 1.00086 3.09618 1.02173 3.12167 -1.06619 3.12622 -1.05702 1.03830 0.47382 -1.60556 2.61463 2.71808 0.63871 -1.42429 -1.45614 2.74767 0.68468 -0.92195 2.25237 -3.07138 0.10294 1.09328 -2.01559 -0.05088 2.02874 -2.17464 2.06996 -2.13360 -0.05379 -2.13599 -0.05636 2.02344 -0.90914 1.16727 -3.01328 2.20042 -2.00635 0.09629 3.11616 -0.01968 0.00917 -3.12667 0.00000 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00010 -0.00003 0.00006 0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00007 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00006 0.00008 -0.00014 0.00005 -0.00007 0.00004 -0.00007 0.00000 0.00004 -0.00002 0.00000 -0.00010 -0.00016 -0.00005 0.00011 0.00018 0.00003 0.00002 -0.00005 0.00007 -0.00016 0.00004 0.00008 -0.00001 -0.00008 0.00001 -0.00004 0.00005 0.00007 -0.00005 -0.00006 0.00002 0.00003 0.00003 0.00004 -0.00013 0.00011 0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00008 -0.00001 0.00003 0.00007 0.00000 0.00006 -0.00010 0.00004 -0.00025 -0.00021 -0.00025 -0.00013 -0.00009 -0.00013 -0.00015 -0.00011 -0.00014 -0.00021 -0.00015 -0.00007 -0.00019 -0.00013 -0.00005 -0.00034 -0.00028 -0.00020 -0.00081 -0.00081 -0.00079 -0.00079 -0.00071 -0.00072 0.00062 0.00083 0.00072 0.00065 0.00086 0.00075 0.00063 0.00084 0.00073 -0.00014 -0.00018 -0.00015 -0.00011 -0.00014 -0.00012 -0.00010 -0.00014 -0.00011 0.00058 0.00068 0.00064 0.00036 0.00045 0.00041 0.00062 0.00071 0.00067 -0.00079 -0.00112 -0.00059 -0.00092 -0.00093 -0.00126 -0.00075 -0.00087 -0.00078 -0.00090 -0.00102 -0.00093 -0.00087 -0.00099 -0.00090 -0.00074 -0.00076 -0.00083 -0.00042 -0.00044 -0.00050 0.00035 0.00036 0.00000 0.00002 0.00000 -0.00001 0.00026 -0.00008 -0.00002 -0.00003 -0.00004 -0.00001 -0.00014 -0.00008 -0.00002 -0.00008 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00021 0.00000 -0.00006 -0.00009 -0.00003 0.00012 -0.00002 -0.00001 0.00000 -0.00009 0.00000 -0.00007 0.00006 -0.00010 0.00004 -0.00007 0.00010 0.00001 -0.00007 -0.00001 0.00008 0.00005 -0.00006 0.00007 -0.00009 0.00005 -0.00002 0.00005 -0.00006 0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00008 -0.00005 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0.00001 0.00027 0.00008 -0.00020 -0.00005 -0.00010 0.00016 -0.00009 -0.00001 0.00004 -0.00011 0.00000 -0.00017 -0.00010 -0.00015 0.00015 0.00012 0.00013 0.00003 -0.00012 0.00006 -0.00008 0.00009 0.00003 0.00006 -0.00017 0.00005 -0.00005 0.00009 0.00001 -0.00004 -0.00009 0.00007 0.00002 0.00001 0.00004 -0.00006 0.00006 -0.00001 -0.00012 -0.00001 0.00013 -0.00001 -0.00013 0.00000 0.00011 0.00009 -0.00005 0.00005 -0.00017 0.00012 -0.00057 -0.00045 -0.00051 -0.00047 -0.00035 -0.00040 -0.00059 -0.00047 -0.00053 -0.00019 -0.00017 -0.00018 0.00004 0.00006 0.00005 -0.00026 -0.00024 -0.00025 -0.00129 -0.00123 -0.00133 -0.00128 -0.00108 -0.00102 0.00111 0.00126 0.00127 0.00107 0.00123 0.00123 0.00112 0.00128 0.00128 0.00008 0.00002 0.00005 0.00026 0.00020 0.00023 0.00015 0.00009 0.00012 0.00090 0.00102 0.00109 0.00073 0.00085 0.00091 0.00110 0.00122 0.00128 -0.00135 -0.00130 -0.00115 -0.00110 -0.00151 -0.00146 -0.00129 -0.00149 -0.00145 -0.00147 -0.00166 -0.00163 -0.00143 -0.00162 -0.00159 -0.00048 -0.00043 -0.00058 -0.00053 -0.00048 -0.00063 0.00015 0.00040 0.00020 0.00045 2.37374 2.95929 2.97842 2.86619 2.08732 2.95261 2.91105 2.09779 2.94332 2.88781 2.10430 2.95357 2.08732 2.09106 2.08886 2.08615 2.09078 2.08912 2.08930 2.87514 2.57000 2.11755 2.09416 2.09215 2.08461 2.07161 2.06908 1.77375 1.95876 1.94979 1.93575 1.96208 1.88388 1.82450 2.01466 1.84059 1.99944 1.88475 1.88998 1.81487 2.00789 1.82373 2.05445 1.88283 1.86437 1.85760 1.93552 1.91998 1.95936 1.93060 1.86168 1.85000 1.92260 1.93910 1.92234 1.96587 1.86477 1.94618 1.94606 1.93139 1.87816 1.87659 1.88251 2.01409 2.15148 2.11714 2.16927 2.09518 2.01871 1.93679 1.94192 1.94470 1.86683 1.88736 1.88322 2.11214 2.14041 2.03062 0.67710 2.88983 -1.30817 -1.39178 0.82095 2.90614 2.77272 -1.29774 0.78745 -0.71014 -2.98236 1.26252 1.37515 -0.89708 -2.93538 -2.79706 1.21390 -0.82440 -2.16683 0.98148 2.14575 -0.98912 -0.01078 3.13753 -0.39363 -2.52943 1.69851 -2.61576 1.53163 -0.52362 1.56015 -0.57565 -2.63090 -1.09900 1.00088 3.09622 1.02199 3.12187 -1.06597 3.12637 -1.05693 1.03841 0.47472 -1.60453 2.61572 2.71881 0.63956 -1.42337 -1.45504 2.74889 0.68596 -0.92330 2.25107 -3.07253 0.10184 1.09177 -2.01704 -0.05217 2.02725 -2.17609 2.06850 -2.13526 -0.05542 -2.13741 -0.05799 2.02185 -0.90963 1.16684 -3.01386 2.19989 -2.00683 0.09566 3.11631 -0.01928 0.00937 -3.12622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.004705 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 9 3 4 9 12 5 7 13 6 8 14 6 15 16 17 18 19 20 21 10 11 22 23 24 25 26 27 1.2561 1.566 1.576 1.5167 1.1046 1.5624 1.5405 1.1101 1.5576 1.5282 1.1136 1.563 1.1046 1.1066 1.1054 1.104 1.1064 1.1055 1.1056 1.5215 1.36 1.1206 1.1082 1.1071 1.1031 1.0963 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 9 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 19 19 20 4 4 10 1 1 2 8 8 8 23 23 24 8 8 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 4 9 12 9 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 22 22 23 24 25 24 25 25 26 27 27 101.628 112.2133 111.7101 110.9217 112.4217 107.944 104.5269 115.4366 105.459 114.5568 107.9943 108.288 103.9941 115.0492 104.5005 117.7029 107.8714 106.8129 106.4305 110.9043 110.0035 112.2681 110.61 106.6649 105.994 110.1666 111.0989 110.1452 112.631 106.843 111.5104 111.5063 110.6565 107.609 107.5198 107.8576 115.4021 123.2672 121.3036 124.2967 120.0458 115.6564 110.9704 111.2713 111.4233 106.9549 108.1326 107.9033 121.014 122.6465 116.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 12 12 12 3 3 3 9 9 9 12 12 12 3 3 4 4 12 12 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 11 11 11 4 4 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 1 22 1 22 1 22 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 26 27 26 38.8279 165.601 -74.9232 -79.7161 47.057 166.5327 158.899 -74.3279 45.1479 -40.6771 -170.8669 72.3476 78.7878 -51.402 -168.1875 -160.245 69.5653 -47.2202 -124.0766 56.3051 123.0188 -56.5995 -0.5558 179.8259 -22.6169 -144.9978 97.2446 -149.9335 87.6857 -30.0719 89.3257 -33.0552 -150.8128 -62.973 57.345 177.3978 58.5408 178.8588 -61.0885 179.1193 -60.5627 59.4901 27.1478 -91.9917 149.8075 155.7346 36.5951 -81.6056 -83.4305 157.43 39.2292 -52.8237 129.0515 -175.9772 5.898 62.6402 -115.4846 -2.9154 116.2381 -124.5978 118.6002 -122.2463 -3.0822 -122.383 -3.2294 115.9347 -52.09 66.8796 -172.6482 126.0749 -114.9554 5.5168 178.5427 -1.1277 0.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409065 0.000000 3.508813 1.534147 0.000000 3.507813 1.536215 2.380129 0.000000 4.300303 2.423940 1.533214 2.451978 0.000000 4.298424 2.423314 2.447880 1.535485 1.532659 0.000000 3.643816 2.586572 1.521438 3.795549 2.552665 3.780783 0.000000 3.633997 2.565054 3.768941 1.493217 3.761826 2.536166 5.055767 0.000000 1.226539 1.504864 2.529918 2.528169 3.110767 3.108056 2.967643 2.951241 0.000000 3.723442 3.137859 4.551836 2.540700 4.944696 3.906278 5.716024 1.499899 3.489929 0.000000 4.359785 3.605111 4.641787 2.479268 4.236921 2.832750 5.883574 1.341389 3.652155 2.485190 0.000000 2.521910 1.096556 2.176576 2.187821 3.374949 3.378911 2.984983 2.980045 2.119733 3.025126 4.210187 0.000000 4.317013 2.142574 1.099537 2.692693 2.142255 2.911416 2.128545 4.145907 3.440647 4.782295 5.140317 2.384912 0.000000 4.322762 2.148065 2.690337 1.100223 2.906943 2.136743 4.173315 2.106624 3.443378 2.777413 3.163339 2.403857 2.535404 0.000000 5.345916 3.331189 2.179960 3.210161 1.095513 2.183737 3.041937 4.569443 4.177762 5.749505 5.016111 4.148521 2.330136 3.359430 0.000000 4.297691 2.976632 2.187484 3.199652 1.096509 2.168351 2.649940 4.299968 3.148849 5.534108 4.563995 3.997910 3.026899 3.863563 1.764100 0.000000 4.299409 2.976993 3.156211 2.229034 2.103069 1.093525 4.257841 2.721898 3.141541 4.188059 2.551187 4.013515 3.837909 3.060505 2.838026 2.194699 0.000000 5.346837 3.337431 3.213095 2.188396 2.184459 1.095673 4.594346 3.030281 4.177259 4.376917 3.174320 4.162612 3.376179 2.333149 2.329304 2.899266 1.767618 0.000000 3.331775 2.906788 2.182873 4.121503 2.810893 3.969899 1.094646 5.202678 2.722023 5.935988 5.858085 3.469075 3.061807 4.732881 3.470058 2.484664 4.165857 4.898368 0.000000 3.553884 2.834333 2.165128 4.231403 3.498524 4.554581 1.094742 5.399061 3.207111 5.783787 6.376425 2.827116 2.489468 4.506306 3.990860 3.696735 5.088146 5.376926 1.773100 0.000000 4.731551 3.519834 2.161755 4.531581 2.833030 4.270015 1.095223 5.895167 4.011740 6.640579 6.672592 3.920315 2.436667 4.777357 2.936653 2.894742 4.789084 4.915842 1.765940 1.771261 0.000000 2.019069 2.228342 2.857396 2.854956 2.907550 2.903633 3.238477 3.223956 1.103470 4.090517 3.540021 3.096467 3.896303 3.895552 3.993212 2.617811 2.592168 3.987626 2.727671 3.757611 4.149928 0.000000 4.451281 3.456919 4.712066 2.786990 5.202771 4.215468 5.950430 2.141756 4.173201 1.094967 3.216945 3.136994 4.686731 2.574038 5.858641 5.957825 4.722142 4.503979 6.353502 5.948779 6.794299 4.864424 0.000000 2.915501 2.878893 4.390903 2.856664 5.044288 4.275291 5.325179 2.152120 2.990194 1.093848 3.183476 2.563130 4.707161 3.220327 5.935968 5.544196 4.537251 4.941581 5.488869 5.238926 6.328572 3.776748 1.776326 0.000000 4.386221 4.155489 5.585527 3.484128 5.860298 4.697178 6.728593 2.162978 4.283036 1.095350 2.622738 4.079431 5.859368 3.751529 6.677002 6.373760 4.807945 5.097534 6.862235 6.806453 7.671555 4.765094 1.764954 1.764222 0.000000 4.874692 4.497471 5.654008 3.465035 5.312707 3.919100 6.848946 2.101133 4.382779 2.688301 1.087373 4.976193 6.149726 4.068500 6.102582 5.589218 3.566487 4.205846 6.772943 7.274156 7.686119 4.295016 3.478250 3.408224 2.359994 0.000000 4.845690 3.949815 4.689664 2.799337 3.940591 2.529811 5.904131 2.163857 3.969287 3.505356 1.079917 4.748496 5.246340 3.522485 4.631264 4.135206 1.961313 2.748032 5.810384 6.558770 6.578851 3.580783 4.161491 4.150812 3.701047 1.819878 0.000000 1.5698053 0.9017286 0.6901289 -9.90427 -9.88803 -9.88781 -9.88256 -9.88219 -9.87829 -0.97099 -0.79591 -0.73273 -0.67810 -0.66636 -0.62054 -0.59999 -0.56673 -0.52701 -0.49590 -0.46758 -0.44560 -0.43009 -0.41603 -0.40736 -0.37966 -0.37353 -0.36893 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-0.40468 0.40297 -0.44943 -0.03932 -0.97176 0.26188 0.70473 0.19692 -0.62174 -0.09924 0.05230 -0.07349 0.41139 -0.66179 -0.16475 0.61377 0.45798 0.05813 -0.39131 -0.29699 -0.89272 0.87848 -2.20274 -1.68951 0.06530 -0.06743 -0.68628 0.63848 0.21558 -0.29475 0.46242 -0.13356 -0.78011 0.35539 0.26081 -0.00476 0.42907 -0.65314 -0.24862 -0.18055 0.06819 0.24658 0.08412 -0.19080 0.52162 2.28711 -1.27195 -0.39615 0.11991 1.50967 -0.94704 -2.61817 -1.17583 0.55540 0.06948 -0.03423 -0.03501 -0.03723 0.03293 0.01049 0.06279 -0.07677 -0.03945 -0.02293 0.08786 0.00702 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13251 0.85915 0.97873 0.84613 0.92510 1.09043 1.36430 0.33999 0.19791 0.43782 1.17426 0.81398 0.72805 0.58450 0.86572 0.90274 0.89460 0.08839 0.04837 0.15164 1.17430 0.81406 0.72422 0.55766 0.86318 0.85969 0.90826 0.00732 0.01875 0.12193 1.17427 0.81398 0.72490 0.59523 0.88269 0.85880 0.91211 0.01443 0.02387 0.18529 1.17425 0.81419 0.72286 0.60355 0.87719 0.89909 0.90467 0.10614 0.20033 0.21360 1.17423 0.81417 0.72239 0.61133 0.86639 0.90648 0.91374 0.09129 0.21060 0.19053 1.17419 0.81428 0.72450 0.70830 0.89333 0.91689 0.92303 0.17486 0.20172 0.23503 1.17443 0.81393 0.75989 0.35033 0.88387 0.82208 0.86500 -0.09399 -0.00643 -0.04506 1.17462 0.81386 0.80044 0.46861 0.63862 0.87745 0.97313 0.16346 0.06361 0.17149 1.17416 0.81426 0.72444 0.73190 0.92782 0.91291 0.91260 0.22603 0.19880 0.21701 1.17437 0.81413 0.74687 0.62754 0.90900 0.85877 0.87912 0.24368 0.27868 0.20322 0.51852 0.20141 0.52179 0.24115 0.51808 0.23799 0.52058 0.25182 0.52057 0.25016 0.52119 0.25416 0.52012 0.24516 0.51608 0.26327 0.51471 0.25737 0.51509 0.26515 0.52082 0.28556 0.51344 0.26505 0.51238 0.23008 0.51362 0.25819 0.51830 0.26862 0.52148 0.25104 -0.6344 -3.0137 -1.0038 3.2392 -66.3218 -77.7211 -65.4457 2.3558 -0.1065 -2.6167 3.5077 -7.8915 4.3838 2.3558 -0.1065 -2.6167 5.4174 -24.4259 0.2688 1.0380 8.5521 0.4207 0.3631 -0.8791 -7.8224 -2.2358 -1446.7882 -785.6047 -290.7687 19.0567 16.8994 3.3792 -1.9427 -2.4921 14.4119 -368.6958 -290.9224 -171.1769 3.4072 7.9869 -9.4650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454652 0.000000 3.577383 1.566018 0.000000 3.560554 1.575965 2.435355 0.000000 4.371762 2.474084 1.562433 2.492187 0.000000 4.331831 2.469239 2.503162 1.557639 1.563039 0.000000 3.718960 2.626362 1.540471 3.867368 2.610522 3.852458 0.000000 3.693282 2.618854 3.861017 1.528183 3.883058 2.640981 5.166302 0.000000 1.256125 1.516711 2.559051 2.547779 3.147790 3.111265 3.015187 3.019862 0.000000 3.704469 3.109275 4.561282 2.577790 5.013903 4.001386 5.716761 1.521473 3.488749 0.000000 4.511584 3.745596 4.835909 2.542663 4.472034 3.010844 6.123788 1.360018 3.836903 2.512918 0.000000 2.564872 1.104582 2.225366 2.243147 3.440547 3.444917 3.027708 2.994082 2.133731 2.933380 4.286368 0.000000 4.378697 2.147447 1.110112 2.723757 2.178344 2.972504 2.163015 4.185631 3.459668 4.739164 5.260067 2.409224 0.000000 4.371381 2.145343 2.687544 1.113557 2.906126 2.175047 4.186099 2.135366 3.449930 2.818385 3.195818 2.426969 2.498632 0.000000 5.428230 3.383047 2.211974 3.250256 1.104566 2.229714 3.107142 4.682046 4.223113 5.815807 5.231058 4.218758 2.375056 3.353258 0.000000 4.372761 3.037000 2.201938 3.263231 1.106561 2.210253 2.680529 4.472129 3.201229 5.643779 4.890427 4.064704 3.054347 3.887047 1.773576 0.000000 4.254003 2.984453 3.223261 2.198931 2.203420 1.105387 4.350903 2.769657 3.089730 4.224164 2.725873 4.024191 3.910837 3.071040 2.972250 2.333982 0.000000 5.388323 3.402851 3.304853 2.209741 2.233772 1.103950 4.704350 3.096656 4.189004 4.477261 3.250308 4.257744 3.489695 2.401680 2.407026 2.947187 1.774189 0.000000 3.363259 2.931645 2.201601 4.181861 2.879032 4.031169 1.106397 5.317035 2.744682 5.936889 6.126620 3.486901 3.099183 4.745357 3.554894 2.536955 4.249214 4.991555 0.000000 3.662969 2.888617 2.200887 4.320546 3.568588 4.642648 1.105524 5.506028 3.284280 5.768524 6.601166 2.880911 2.523134 4.531560 4.060972 3.745027 5.181244 5.503139 1.785034 0.000000 4.812043 3.573456 2.190224 4.614066 2.885102 4.348778 1.105620 6.019407 4.061715 6.661388 6.924660 3.987031 2.503433 4.804441 3.003036 2.898916 4.904808 5.042093 1.784094 1.787236 0.000000 2.059881 2.242296 2.868077 2.850906 2.909380 2.858705 3.283809 3.317705 1.120587 4.139132 3.781635 3.119847 3.904155 3.885002 4.005932 2.644305 2.505184 3.942453 2.764319 3.837568 4.185721 0.000000 4.354397 3.331139 4.616364 2.800815 5.206290 4.303413 5.821822 2.179408 4.090681 1.108191 3.275107 2.920803 4.530565 2.591985 5.861851 5.994863 4.770009 4.639206 6.234839 5.782556 6.691167 4.844044 0.000000 2.849196 2.860165 4.408134 2.915657 5.099554 4.345051 5.318530 2.182386 2.951977 1.107128 3.215891 2.510366 4.701517 3.308385 5.998946 5.613256 4.515615 5.029425 5.453874 5.231759 6.344536 3.774901 1.780281 0.000000 4.424748 4.163408 5.627363 3.525358 5.968158 4.816820 6.773790 2.181255 4.346651 1.103136 2.636592 4.009087 5.827805 3.775325 6.772115 6.545136 4.887306 5.197907 6.923923 6.828293 7.731672 4.894181 1.790507 1.787046 0.000000 5.048536 4.642445 5.851179 3.542691 5.557971 4.106260 7.095499 2.141940 4.591904 2.739225 1.096280 5.047514 6.264001 4.113260 6.327263 5.936953 3.753459 4.297954 7.055867 7.501531 7.944319 4.577319 3.564887 3.456947 2.397278 0.000000 4.993889 4.078155 4.880763 2.811635 4.170874 2.666669 6.160688 2.157561 4.141844 3.528562 1.094909 4.823583 5.366073 3.509614 4.842278 4.477352 2.153620 2.748026 6.105909 6.799779 6.847878 3.809418 4.211750 4.171965 3.730194 1.861658 0.000000 1.5274481 0.8631926 0.6625778 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4698 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.24D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.918086711034 -465.023250398443 -0.105163687409 -465.143697322457 -0.120446924014 -464.602622233734 0.541075088723 -465.143264561790 -0.540642328056 -465.205892640361 -0.062628078571 -465.206119168532 -0.000226528171 -465.206164579940 -0.000045411408 -465.206165767866 -0.000001187926 -465.206257287090 -0.000091519224 -465.206257541449 -0.000000254360 -465.206257442257 0.000000099192 -465.206257606013 -0.000000163756 -465.206257610093 -0.000000004080 -465.206257610832 -0.000000000739 -465.206257610882 -0.000000000050 -465.206257610877 0.000000000005 -465.206257611 17 4.635204110245e+02 -2.372075102333e+03 7.982642535208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49590473e-01 -1.18566571e+00 -3.94940426e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004780630 0.043792364 -0.000837609 -0.000711727 0.007173100 -0.012800808 -0.012790997 -0.001349864 0.002934769 0.005104126 -0.012447886 0.009871863 -0.007440453 -0.009568579 -0.002112980 -0.007696397 -0.012278461 0.003760147 -0.003127646 0.002395455 -0.003262245 0.000736761 0.005113260 -0.002638221 -0.002569224 -0.029754550 -0.001888858 0.006144921 0.001379368 0.000673948 0.020664084 0.000793957 0.009744873 0.000569925 0.006013130 -0.002927322 0.002368739 -0.000897061 -0.006808720 -0.002224334 0.000158467 -0.008037993 -0.005575697 -0.004239758 -0.000551853 -0.004645225 0.002086254 0.004279338 0.010878047 0.002638351 0.002430339 0.004548276 -0.004228331 -0.000213456 0.000259677 0.002944986 0.006651506 -0.002690284 0.006407689 -0.003238685 -0.005770681 -0.003374753 -0.000411828 -0.000710572 -0.006930699 0.009036189 -0.001261400 -0.000422352 -0.008697545 -0.004827967 0.007022632 -0.001890571 0.004981328 0.000903162 0.002026430 0.007080856 0.002353732 0.001671429 -0.006074766 -0.005683612 0.003237864 0.043792364 0.008271890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.217202403895 -465.217222458689 -0.000020054794 -465.217222462823 -0.000000004134 -465.217222552368 -0.000000089545 -465.217222614417 -0.000000062049 -465.217222619091 -0.000000004674 -465.217222619279 -0.000000000188 -465.217222619288 -0.000000000009 -465.217222619 8 4.627374755490e+02 -2.349536922371e+03 7.874802966590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.763824 -9.983222 -9.918280 -9.915860 -9.914915 -9.911933 -9.898601 -9.898534 -9.889373 -9.886911 -9.884958 -0.953670 -0.783060 -0.724161 -0.673279 -0.660998 -0.616241 -0.598269 -0.564932 -0.525411 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13257 0.85911 0.98036 0.86089 0.92652 1.06920 1.36053 0.34732 0.21176 0.44824 1.17434 0.81401 0.72617 0.60546 0.85141 0.88919 0.88642 0.08553 0.05138 0.15594 1.17437 0.81408 0.72253 0.58114 0.84954 0.84719 0.90081 0.00708 0.02978 0.12132 1.17436 0.81400 0.72263 0.62477 0.86342 0.84322 0.90288 0.02596 0.03648 0.17414 1.17431 0.81422 0.72208 0.62905 0.86347 0.89030 0.89699 0.11467 0.18679 0.18486 1.17429 0.81421 0.72133 0.63818 0.85269 0.90164 0.90330 0.09732 0.20432 0.18926 1.17423 0.81431 0.72275 0.72171 0.88426 0.90901 0.91849 0.17509 0.20113 0.23851 1.17450 0.81398 0.75915 0.37765 0.87538 0.82046 0.84233 -0.09680 -0.01485 -0.01947 1.17469 0.81389 0.79987 0.48080 0.62976 0.86482 0.96164 0.16966 0.05419 0.16685 1.17420 0.81428 0.72217 0.74855 0.92489 0.90244 0.90192 0.23216 0.19739 0.21299 1.17440 0.81418 0.74618 0.63298 0.90841 0.85663 0.86048 0.23087 0.27930 0.21967 0.51489 0.21595 0.51723 0.25651 0.51257 0.25805 0.51616 0.26243 0.51507 0.26554 0.51537 0.26284 0.51585 0.25737 0.51114 0.26899 0.51005 0.26359 0.51071 0.27149 0.51309 0.30170 0.50860 0.27438 0.50695 0.23565 0.51052 0.26405 0.51297 0.26901 0.51552 0.26434 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196495 -0.239841 -0.047837 -0.181856 -0.476743 -0.496547 -0.759494 0.467673 -0.116174 -0.830995 -0.723093 0.269163 0.226255 0.229376 0.221404 0.219394 0.221788 0.226780 0.219866 0.226359 0.217800 0.185209 0.217022 0.257395 0.225429 0.218016 0.220148 0.00000 -3.07546525e-01 -1.21361040e+00 -4.33464730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7817 -3.0847 -1.1018 3.3675 -65.9206 -77.9819 -66.2190 2.3263 -0.0048 -3.2749 4.1198 -7.9414 3.8215 2.3263 -0.0048 -3.2749 4.0448 -24.2023 -2.8686 0.3400 9.1448 0.5601 -0.9184 -0.2479 -9.5360 -2.8895 -1498.7440 -806.5048 -297.5917 22.7474 11.6326 5.1130 -2.2674 -10.4491 16.9108 -383.1749 -306.2758 -178.4466 1.4222 7.0279 -8.1170 0 -465.2172226 9.806E-9 2.572E-5 3.0630014,-5.9042186,2.8412172,1.7295129,-0.0035847,-2.4347765 C01 [X(C10H16O1)] -0.3075465 -1.2136104 -0.4334647 @ 0.000006027 -0.000002497 0.000008502 -0.000094098 0.000084319 0.000007508 0.000001231 -0.000002825 0.000002656 0.000099136 -0.000086544 0.000041423 0.000035765 -0.000000943 -0.000004244 -0.000046612 0.000025765 -0.000053645 0.000002958 0.000002241 -0.000002688 -0.000024905 -0.000008750 0.000009408 0.000027385 -0.000040661 0.000021093 0.000007737 -0.000010592 -0.000018766 0.000022980 0.000011995 0.000011197 0.000005928 0.000000949 0.000018111 0.000003276 0.000009287 0.000000004 -0.000016856 0.000024854 -0.000003199 -0.000006409 0.000008901 -0.000018405 -0.000007820 -0.000006949 -0.000018980 -0.000012965 -0.000009420 -0.000015806 -0.000001213 0.000002008 -0.000009492 0.000003732 0.000000747 -0.000002719 0.000008793 0.000004307 0.000007797 0.000003292 0.000016591 -0.000000947 -0.000002792 0.000010478 -0.000009248 0.000006151 0.000000393 0.000017946 0.000010019 -0.000008476 0.000023053 -0.000002103 0.000002778 0.000016744 -0.000018060 -0.000012819 -0.000001683 -0.000010576 -0.000015138 -0.000025621 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000062095 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17750.inp" -scrdir="/scratch/" chk=000062095-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 000062095 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000246 0.000067 0.024281 0.007228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.610775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.1019499634 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454652 0.000000 3.577382 1.566018 0.000000 3.560554 1.575964 2.435354 0.000000 4.371762 2.474084 1.562432 2.492187 0.000000 4.331831 2.469239 2.503161 1.557639 1.563039 0.000000 3.718959 2.626362 1.540471 3.867367 2.610522 3.852457 0.000000 3.693281 2.618853 3.861016 1.528183 3.883058 2.640980 5.166301 0.000000 1.256124 1.516711 2.559051 2.547779 3.147791 3.111266 3.015187 3.019862 0.000000 3.704469 3.109275 4.561282 2.577790 5.013903 4.001386 5.716761 1.521473 3.488749 0.000000 4.511584 3.745596 4.835909 2.542664 4.472035 3.010845 6.123788 1.360018 3.836903 2.512919 0.000000 2.564872 1.104583 2.225366 2.243146 3.440547 3.444917 3.027708 2.994082 2.133732 2.933380 4.286369 0.000000 4.378697 2.147447 1.110112 2.723757 2.178344 2.972504 2.163015 4.185631 3.459668 4.739164 5.260067 2.409224 0.000000 4.371380 2.145343 2.687543 1.113557 2.906126 2.175047 4.186099 2.135366 3.449930 2.818385 3.195819 2.426969 2.498632 0.000000 5.428230 3.383046 2.211973 3.250255 1.104566 2.229713 3.107142 4.682045 4.223114 5.815806 5.231058 4.218758 2.375057 3.353258 0.000000 4.372761 3.037000 2.201938 3.263231 1.106561 2.210253 2.680529 4.472129 3.201230 5.643780 4.890428 4.064705 3.054348 3.887047 1.773576 0.000000 4.254004 2.984453 3.223260 2.198931 2.203420 1.105387 4.350903 2.769657 3.089731 4.224165 2.725873 4.024192 3.910837 3.071040 2.972250 2.333982 0.000000 5.388323 3.402851 3.304853 2.209741 2.233772 1.103951 4.704350 3.096656 4.189005 4.477261 3.250308 4.257744 3.489696 2.401680 2.407025 2.947187 1.774189 0.000000 3.363259 2.931645 2.201601 4.181860 2.879032 4.031168 1.106397 5.317034 2.744682 5.936889 6.126620 3.486901 3.099183 4.745356 3.554895 2.536954 4.249214 4.991555 0.000000 3.662970 2.888618 2.200888 4.320546 3.568587 4.642647 1.105523 5.506028 3.284280 5.768524 6.601167 2.880911 2.523134 4.531559 4.060972 3.745027 5.181244 5.503139 1.785034 0.000000 4.812043 3.573456 2.190225 4.614066 2.885102 4.348777 1.105620 6.019407 4.061715 6.661388 6.924660 3.987030 2.503433 4.804440 3.003036 2.898916 4.904808 5.042093 1.784094 1.787235 0.000000 2.059880 2.242296 2.868076 2.850906 2.909381 2.858705 3.283808 3.317705 1.120586 4.139132 3.781636 3.119847 3.904155 3.885001 4.005932 2.644306 2.505185 3.942453 2.764319 3.837568 4.185720 0.000000 4.354397 3.331140 4.616364 2.800816 5.206290 4.303413 5.821821 2.179409 4.090682 1.108192 3.275108 2.920803 4.530565 2.591986 5.861851 5.994864 4.770010 4.639206 6.234839 5.782556 6.691167 4.844044 0.000000 2.849196 2.860165 4.408134 2.915657 5.099554 4.345051 5.318529 2.182385 2.951976 1.107128 3.215891 2.510367 4.701517 3.308386 5.998946 5.613257 4.515616 5.029425 5.453874 5.231759 6.344536 3.774901 1.780282 0.000000 4.424747 4.163407 5.627362 3.525359 5.968159 4.816820 6.773789 2.181256 4.346651 1.103136 2.636592 4.009086 5.827805 3.775326 6.772115 6.545137 4.887306 5.197908 6.923923 6.828293 7.731672 4.894181 1.790507 1.787045 0.000000 5.048535 4.642445 5.851178 3.542691 5.557972 4.106260 7.095498 2.141940 4.591904 2.739224 1.096280 5.047514 6.264002 4.113260 6.327263 5.936953 3.753460 4.297955 7.055867 7.501531 7.944319 4.577319 3.564887 3.456946 2.397278 0.000000 4.993889 4.078155 4.880762 2.811635 4.170875 2.666669 6.160688 2.157561 4.141844 3.528562 1.094909 4.823583 5.366074 3.509614 4.842277 4.477353 2.153620 2.748026 6.105909 6.799779 6.847877 3.809418 4.211750 4.171965 3.730195 1.861659 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,10,7,5,6,9,8,3,4,2,1/CRV:1.3,6.3,7.3,11.1/rA:27O1CCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s2;s8;s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5274482 0.8631926 0.6625779 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= 4851 NPrTT= 24150 LenC2= 4698 LenP2D= 16560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.24D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.949253143540 -465.044733574432 -0.095480430891 -465.132248425532 -0.087514851100 -464.547647098702 0.584601326830 -465.155261224211 -0.607614125509 -465.216488054938 -0.061226830727 -465.216967469919 -0.000479414981 -465.217070799829 -0.000103329910 -465.217077801728 -0.000007001900 -465.217277556730 -0.000199755002 -465.217277580419 -0.000000023688 -465.217277587194 -0.000000006776 -465.217277960544 -0.000000373350 -465.217277974149 -0.000000013604 -465.217277974327 -0.000000000178 -465.217277974404 -0.000000000077 -465.217277974412 -0.000000000008 -465.217277974 17 4.627372193005e+02 -2.349536616446e+03 7.874801692082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.26D+02 4.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 4.89D+01 2.05D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.10D-01 3.39D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 3.12D-05 5.49D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.66D-09 3.72D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.62D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.700 0.482 106.093 7.410 7.096 91.376 168.161 2.871 189.141 21.505 14.754 168.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.100S Sat Jun 3 06:22:48 2017 -18.76383 -9.98323 -9.91829 -9.91586 -9.91492 -9.91195 -9.89860 -9.89854 -9.88937 -9.88691 -9.88496 -0.95367 -0.78307 -0.72416 -0.67328 -0.66100 -0.61624 -0.59827 -0.56493 -0.52541 -0.49262 -0.46553 -0.43890 -0.42406 -0.40816 -0.39935 -0.37946 -0.37056 -0.36557 -0.36143 -0.35807 -0.33418 -0.33261 -0.32109 -0.31034 -0.30069 -0.29419 -0.28695 -0.28259 -0.27806 -0.21716 -0.19842 -0.07482 -0.01916 0.07290 0.07368 0.08356 0.09981 0.10708 0.10898 0.11708 0.12676 0.13552 0.13991 0.14974 0.15448 0.16378 0.16734 0.16917 0.17400 0.18553 0.18954 0.19711 0.20488 0.21342 0.22115 0.23274 0.23866 0.25556 0.25997 0.27170 0.28651 0.28854 0.29345 0.30790 0.30972 0.33246 0.34330 0.35913 0.36118 0.36939 0.38618 0.40546 0.40723 0.42155 0.43568 0.44354 0.44751 0.47165 0.47540 0.49607 0.50654 0.52058 0.53371 0.55238 0.57665 0.58686 0.59034 0.64073 0.67334 0.71563 0.73445 0.75225 0.78902 0.81698 0.88742 0.90570 0.93297 0.95723 0.96445 0.98443 1.00656 1.01913 1.04232 1.06778 1.08919 1.09946 1.11465 1.11754 1.13328 1.16775 1.17701 1.20458 1.22232 1.23328 1.26486 1.29906 1.32768 1.44010 1.52778 1.70224 22.38338 22.49662 22.55559 22.59578 22.62218 22.64012 22.66009 22.68116 22.69496 22.71234 41.53481 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.196506 -0.240716 -0.047464 -0.181635 -0.476760 -0.496438 -0.759496 0.467807 -0.115944 -0.831063 -0.723198 0.269290 0.226216 0.229333 0.221391 0.219383 0.221779 0.226750 0.219858 0.226358 0.217794 0.185222 0.217024 0.257398 0.225428 0.218038 0.220151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.196506 0.028574 0.178753 0.047697 -0.035985 -0.047909 -0.095487 0.467807 0.069278 -0.131213 -0.285009 0.00000 3.34162619e-01 -1.17456415e+00 5.13952341e-01 1.17700269e+02 4.82098613e-01 1.06092851e+02 7.41036715e+00 7.09601281e+00 9.13763909e+01 -12.4368 -0.0004 0.0007 0.0009 11.0235 21.3082 55.5154 61.1103 80.4782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4636 60.7384 80.3831 93.6723 152.0090 193.9398 210.5018 224.1681 240.0067 305.1564 324.7695 378.6873 417.8148 435.7705 482.2393 534.7058 581.9353 602.1036 714.7389 794.2389 822.5071 842.4065 897.0652 917.5010 933.3205 942.5780 970.1416 983.6425 1005.0984 1014.6490 1016.4744 1038.7588 1059.8344 1072.8014 1131.1059 1147.5329 1177.9491 1190.5910 1236.7029 1241.9586 1252.7906 1268.7333 1279.7897 1283.9280 1324.1187 1337.6312 1349.5568 1394.9155 1395.2793 1397.9576 1426.1064 1465.5040 1470.8321 1475.8390 1478.5945 1480.4215 1489.7616 1636.6749 1664.1972 2866.5849 2932.2005 2964.9168 2968.2364 2973.9742 2991.2603 3008.1152 3039.5974 3041.8506 3046.6895 3066.3393 3072.1260 3074.4010 3086.4014 3098.2667 3197.5641 6.4447 2.6111 3.0647 2.3273 2.9023 1.2144 1.8173 1.9045 1.2978 2.5453 3.2912 2.6887 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