Gaussian 09 GINC-KIMIK2028 CBGUSER 000092573 EM64L-G09RevD.01 19-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21703.inp" -scrdir="/scratch/" chk=000092573.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 000092573 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 6 8 6 4 5 14 15 6 16 17 9 18 19 8 10 20 21 22 23 24 25 26 11 27 12 28 13 29 30 31 32 33 1.3662 1.4313 1.2233 1.5278 1.5281 1.0974 1.0972 1.5117 1.0957 1.0959 1.5202 1.0963 1.0962 1.524 1.5027 1.0957 1.0968 1.0969 1.0963 1.0947 1.0947 1.0944 1.3413 1.0874 1.4999 1.0871 1.5208 1.0958 1.0967 1.0946 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 9 9 18 1 1 2 8 8 8 10 10 20 1 1 1 7 7 22 5 5 5 24 24 25 7 7 11 10 10 12 11 11 11 13 13 29 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 5 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 2 4 4 10 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 30 29 30 30 31 32 33 32 33 33 115.5177 111.3439 109.6031 109.7252 109.5948 109.8011 106.6593 112.0094 109.6619 109.7645 108.2601 108.0305 109.0499 111.4919 109.8383 109.8884 109.2401 109.0545 107.2257 125.8974 108.8643 125.2383 111.7075 109.5478 109.1514 108.833 110.0816 107.4212 109.6394 109.4146 109.1562 110.3825 109.299 108.927 110.9962 111.0152 110.2632 108.3029 108.0806 108.076 123.8242 116.8488 119.318 123.7848 119.5611 116.6461 111.3653 109.0662 110.3383 110.038 109.3404 106.5773 110.1595 111.3393 111.1818 107.9382 107.9663 108.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 10 10 10 20 20 20 21 21 21 8 8 20 20 21 21 7 7 27 27 10 10 10 28 28 28 11 11 11 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 7 22 23 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 1 22 23 1 22 23 1 22 23 11 27 11 27 11 27 12 28 12 28 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -0.0006 179.9185 -179.9985 -58.8093 60.3022 178.3977 -61.3828 58.398 56.9726 177.192 -63.0272 -59.8343 60.3852 -179.834 -178.4238 60.3411 -57.3888 -56.9938 -178.2289 64.0412 59.8523 -61.3828 -179.1128 179.0607 -1.0196 58.0277 -122.0526 -59.9319 119.9879 -60.1696 60.3466 -179.9083 61.4132 -178.0706 -58.3255 178.3101 -61.1737 58.5715 61.5234 -59.0804 -178.8648 -177.8094 61.5869 -58.1976 -60.4465 178.9498 59.1653 -119.7169 61.3886 119.1997 -59.6947 1.7161 -177.1783 -179.5941 1.475 -0.7254 -179.6562 -90.001 148.3651 31.6181 88.9585 -32.6754 -149.4224 -179.0375 61.2487 -59.3901 -57.9701 -177.6839 61.6773 58.7651 -60.9487 178.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6264 LenP2D= 20147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.77D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00174 0.00216 0.00248 0.00359 0.00383 0.00428 0.00496 0.00919 0.01641 0.01866 0.02663 0.02930 0.03583 0.03599 0.03696 0.04030 0.04251 0.04616 0.04768 0.04840 0.04902 0.05031 0.05542 0.05561 0.05581 0.05615 0.05622 0.05691 0.05831 0.08323 0.08390 0.08704 0.09183 0.09258 0.11129 0.12202 0.12230 0.12726 0.12909 0.13540 0.13968 0.15722 0.15931 0.15991 0.16005 0.16039 0.16057 0.16116 0.16188 0.19990 0.21298 0.21721 0.21851 0.21971 0.22241 0.22517 0.23084 0.23959 0.25195 0.27038 0.28568 0.29631 0.29899 0.30321 0.30414 0.31919 0.32940 0.33427 0.33727 0.33862 0.33984 0.34024 0.34068 0.34094 0.34111 0.34129 0.34150 0.34164 0.34224 0.34231 0.34272 0.34293 0.34295 0.34310 0.34541 0.34791 0.35218 0.35329 0.36065 0.51039 0.57830 0.82886 RFO step: Lambda=-1.01337554D-08. 1 2 3 0.00150856 0.00000145 0.00000000 0.00000083 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65056 2.81740 2.36629 2.91711 2.91959 2.09077 2.09420 2.87147 2.08683 2.09853 2.91716 2.09632 2.09680 2.91563 2.86287 2.09924 2.09016 2.08763 2.08365 2.09056 2.09032 2.08894 2.56669 2.08038 2.86251 2.08392 2.93208 2.09718 2.09108 2.08918 2.08877 2.09072 2.04513 1.96076 1.90357 1.90964 1.92074 1.91174 1.85432 1.97205 1.95173 1.91357 1.90232 1.86308 1.85538 1.96421 1.91195 1.90603 1.91152 1.91161 1.85533 2.15470 1.92624 2.20224 1.97089 1.86352 1.90336 1.92712 1.92483 1.87049 1.91708 1.89854 1.82758 1.94822 1.94133 1.92691 1.93689 1.93657 1.94528 1.87790 1.88184 1.88268 2.17492 2.02889 2.07869 2.18440 2.07288 2.02562 1.95841 1.91400 1.91505 1.89640 1.91298 1.86455 1.93782 1.92941 1.93810 1.88793 1.88296 1.88572 -0.10939 3.02639 -1.75638 0.38069 2.44076 3.02243 -1.10665 0.94670 0.88802 3.04213 -1.18771 -1.13352 1.02059 3.07394 3.12196 0.99103 -1.03439 -1.03658 3.11568 1.09026 0.99591 -1.13501 3.12275 2.64703 -0.50056 0.46586 -2.68173 -1.53140 1.60419 -1.05149 1.03544 3.13399 1.07967 -3.11658 -1.01803 3.10802 -1.08824 1.01031 1.16395 -0.94339 -3.10415 -2.99804 1.17780 -0.98296 -0.98241 -3.08975 1.03268 -2.04283 1.05867 2.15550 -1.02619 0.09154 -3.09015 3.10180 -0.01286 0.00137 -3.11329 -2.04577 2.12818 0.08528 1.06955 -1.03969 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0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00008 0.00033 0.00033 0.00031 0.00034 0.00028 0.00024 0.00034 0.00029 0.00024 0.00034 0.00028 0.00024 0.00007 0.00007 0.00007 0.00010 0.00009 0.00009 0.00007 0.00007 0.00007 0.00117 0.00113 0.00122 0.00119 0.00125 0.00121 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00008 0.00009 0.00009 -0.00019 -0.00017 -0.00016 -0.00018 -0.00016 -0.00015 -0.00019 -0.00017 -0.00016 -0.00101 -0.00086 -0.00104 -0.00089 -0.00099 -0.00084 0.00012 0.00007 -0.00003 -0.00009 -0.00007 -0.00005 -0.00006 -0.00001 0.00000 0.00000 -0.00015 -0.00016 -0.00016 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00018 -0.00006 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00017 0.00010 -0.00001 0.00000 0.00001 0.00006 0.00002 0.00002 -0.00008 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00042 0.00038 -0.00012 -0.00017 -0.00011 -0.00035 -0.00033 -0.00040 -0.00042 -0.00040 -0.00046 -0.00039 -0.00037 -0.00043 -0.00020 -0.00014 -0.00014 -0.00018 -0.00011 -0.00011 -0.00016 -0.00010 -0.00010 0.00060 0.00056 0.00058 0.00054 0.00063 0.00059 -0.00011 -0.00013 -0.00013 -0.00015 -0.00016 -0.00016 -0.00017 -0.00018 -0.00018 -0.00047 -0.00048 -0.00043 -0.00056 -0.00058 -0.00053 -0.00059 -0.00060 -0.00055 0.00003 0.00003 0.00021 0.00021 0.00020 0.00020 0.00020 0.00013 0.00020 0.00013 -0.00048 -0.00050 -0.00048 -0.00041 -0.00043 -0.00041 0.00025 0.00023 0.00028 0.00027 0.00026 0.00030 0.00026 0.00024 0.00029 0.00000 -0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00008 -0.00009 0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00008 -0.00015 0.00012 -0.00002 -0.00002 -0.00001 0.00012 -0.00002 0.00002 -0.00010 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00037 0.00030 0.00021 0.00016 0.00019 -0.00002 -0.00005 -0.00016 -0.00008 -0.00011 -0.00022 -0.00005 -0.00009 -0.00019 -0.00013 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 -0.00009 -0.00003 -0.00003 0.00177 0.00169 0.00180 0.00172 0.00188 0.00180 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00009 -0.00066 -0.00066 -0.00059 -0.00074 -0.00074 -0.00067 -0.00078 -0.00077 -0.00071 -0.00098 -0.00083 -0.00082 -0.00068 -0.00079 -0.00064 0.00032 0.00019 0.00017 0.00004 -0.00055 -0.00055 -0.00054 -0.00042 -0.00043 -0.00042 0.00010 0.00007 0.00012 0.00012 0.00009 0.00013 0.00010 0.00007 0.00011 2.65056 2.81733 2.36629 2.91708 2.91959 2.09077 2.09419 2.87144 2.08686 2.09853 2.91716 2.09632 2.09680 2.91562 2.86286 2.09926 2.09016 2.08762 2.08366 2.09055 2.09032 2.08894 2.56670 2.08036 2.86252 2.08392 2.93208 2.09717 2.09108 2.08918 2.08877 2.09071 2.04510 1.96076 1.90359 1.90962 1.92077 1.91172 1.85430 1.97209 1.95171 1.91360 1.90229 1.86316 1.85529 1.96422 1.91193 1.90606 1.91148 1.91164 1.85532 2.15468 1.92622 2.20227 1.97097 1.86337 1.90347 1.92710 1.92482 1.87048 1.91720 1.89852 1.82760 1.94812 1.94128 1.92694 1.93690 1.93656 1.94530 1.87789 1.88183 1.88268 2.17492 2.02888 2.07871 2.18439 2.07290 2.02561 1.95842 1.91401 1.91505 1.89639 1.91298 1.86453 1.93784 1.92942 1.93809 1.88793 1.88297 1.88568 -0.10902 3.02669 -1.75617 0.38084 2.44096 3.02241 -1.10670 0.94654 0.88794 3.04202 -1.18792 -1.13357 1.02050 3.07375 3.12183 0.99096 -1.03446 -1.03666 3.11567 1.09025 0.99582 -1.13504 3.12272 2.64880 -0.49887 0.46766 -2.68001 -1.52953 1.60599 -1.05152 1.03541 3.13396 1.07960 -3.11666 -1.01811 3.10793 -1.08833 1.01022 1.16329 -0.94405 -3.10474 -2.99879 1.17706 -0.98363 -0.98319 -3.09053 1.03197 -2.04381 1.05784 2.15468 -1.02687 0.09075 -3.09079 3.10212 -0.01267 0.00154 -3.11325 -2.04632 2.12763 0.08474 1.06912 -1.04012 -3.08301 -3.10061 1.08713 -1.00565 -0.98124 -3.07668 1.11372 1.05034 -1.04511 -3.13789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005168 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.606795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 6 8 6 4 5 14 15 6 16 17 9 18 19 8 10 20 21 22 23 24 25 26 11 27 12 28 13 29 30 31 32 33 1.4026 1.4909 1.2522 1.5437 1.545 1.1064 1.1082 1.5195 1.1043 1.1105 1.5437 1.1093 1.1096 1.5429 1.515 1.1109 1.1061 1.1047 1.1026 1.1063 1.1061 1.1054 1.3582 1.1009 1.5148 1.1028 1.5516 1.1098 1.1066 1.1055 1.1053 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 9 9 18 1 1 2 8 8 8 10 10 20 1 1 1 7 7 22 5 5 5 24 24 25 7 7 11 10 10 12 11 11 11 13 13 29 12 12 12 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 5 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 2 4 4 10 20 21 20 21 21 7 22 23 22 23 23 24 25 26 25 26 26 11 27 27 12 28 28 13 29 30 29 30 30 31 32 33 32 33 33 117.1772 112.3435 109.0664 109.4143 110.0501 109.5346 106.2447 112.9903 111.826 109.6396 108.9951 106.7468 106.3054 112.5411 109.5465 109.2075 109.5221 109.5271 106.3027 123.455 110.3652 126.1789 112.9239 106.772 109.0545 110.4158 110.2849 107.171 109.8405 108.7783 104.7124 111.6245 111.2298 110.4036 110.9754 110.9574 111.4565 107.5956 107.8217 107.8696 124.6138 116.2469 119.1004 125.1567 118.7673 116.0594 112.2086 109.664 109.7245 108.6556 109.6056 106.8307 111.0292 110.5468 111.0452 108.1703 107.8856 108.0435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 10 10 10 20 20 20 21 21 21 8 8 20 20 21 21 7 7 27 27 10 10 10 28 28 28 11 11 11 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 7 22 23 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 1 22 23 1 22 23 1 22 23 11 27 11 27 11 27 12 28 12 28 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -6.2679 173.3994 -100.6329 21.8118 139.8455 173.1722 -63.4063 54.2419 50.8796 174.3011 -68.0507 -64.9459 58.4756 176.1238 178.8749 56.782 -59.2661 -59.3915 178.5156 62.4675 57.0615 -65.0314 178.9205 151.6638 -28.6801 26.6919 -153.6521 -87.7429 91.9131 -60.2461 59.3261 179.5643 61.8606 -178.5672 -58.329 178.0763 -62.3515 57.8866 66.6892 -54.0525 -177.8548 -171.7753 67.483 -56.3192 -56.288 -177.0297 59.1681 -117.0455 60.6571 123.5009 -58.7964 5.2448 -177.0525 177.7202 -0.7369 0.0784 -178.3787 -117.214 121.9356 4.8861 61.2805 -59.57 -176.6195 -177.6577 62.2836 -57.6266 -56.2274 -176.2861 63.8038 60.1746 -59.8841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307089 0.000000 3.704022 2.821163 0.000000 2.342436 2.432198 1.527787 0.000000 4.865982 4.336019 1.528051 2.523579 0.000000 1.366156 1.223307 2.519985 1.511676 3.873320 0.000000 2.416101 4.218515 6.116711 4.741837 7.259846 3.678436 0.000000 1.431273 2.716694 4.883526 3.676728 6.176081 2.366349 1.524048 0.000000 6.181580 5.213646 2.519564 3.876257 1.520235 5.038842 8.597018 7.400843 0.000000 2.920610 4.892149 6.423158 4.991315 7.404150 4.188987 1.502735 2.505017 8.793895 0.000000 3.579939 5.772834 6.825587 5.327687 7.578708 4.865766 2.510224 3.567089 9.044083 1.341290 0.000000 4.720917 6.801096 7.567858 6.134593 8.149790 5.872677 3.911057 4.840510 9.597179 2.507249 1.499925 0.000000 4.703767 6.610038 6.866224 5.551450 7.240277 5.611095 4.667734 5.203118 8.646707 3.329794 2.494894 1.520759 0.000000 4.001537 2.729219 1.097391 2.159490 2.159615 2.741782 6.341804 5.023260 2.737505 6.568561 7.096297 7.754205 7.022029 0.000000 4.008754 2.780833 1.097219 2.160919 2.162117 2.765967 6.347178 5.040083 2.763196 6.886530 7.372795 8.266277 7.701720 1.760264 0.000000 2.569872 3.121241 2.158967 1.095684 2.774676 2.126885 4.795549 3.928384 4.188400 5.144632 5.306680 6.200744 5.695173 3.064738 2.493266 0.000000 2.581320 3.108324 2.160420 1.095879 2.752381 2.124061 4.809482 3.934779 4.157652 4.718988 4.913802 5.487199 4.710480 2.510457 3.067194 1.784739 0.000000 5.010654 4.785936 2.161891 2.769254 1.096283 4.180836 7.330267 6.364268 2.147403 7.538856 7.590667 8.220978 7.365046 3.067219 2.504073 2.568882 3.102097 0.000000 4.980921 4.750730 2.162495 2.746543 1.096239 4.149326 7.299097 6.330246 2.144993 7.218150 7.285989 7.666943 6.610282 2.519301 3.069457 3.101976 2.519577 1.765039 0.000000 3.360036 4.821651 7.002812 5.701866 8.225115 4.502035 1.095668 2.154218 9.510803 2.126433 3.196926 4.501053 5.449839 7.156446 7.157478 5.793542 5.816621 8.326176 8.300922 0.000000 2.665662 4.627973 6.249730 4.830198 7.289470 3.954003 1.096828 2.150012 8.671925 2.143156 2.627507 4.126768 4.903525 6.652628 6.409079 4.631690 4.983590 7.194854 7.384647 1.767235 0.000000 2.072538 2.675361 5.061798 4.018989 6.415200 2.637151 2.165723 1.096889 7.540597 2.755385 3.979249 5.048845 5.349038 4.960536 5.288753 4.523239 4.161361 6.776137 6.505216 2.505610 3.065203 0.000000 2.068849 2.692029 5.060908 4.021437 6.424378 2.643778 2.151495 1.096279 7.555735 3.445675 4.466076 5.825506 6.241136 5.261798 4.976887 4.159594 4.530980 6.549369 6.752340 2.467089 2.467898 1.784680 0.000000 6.413446 5.234568 2.780772 4.204902 2.168430 5.209527 8.809533 7.551671 1.094706 9.181981 9.506042 10.195480 9.357463 3.090713 2.573008 4.408793 4.726364 2.504670 3.064277 9.673330 8.834807 7.739698 7.547565 0.000000 6.389656 5.203517 2.782468 4.189598 2.168681 5.184415 8.782743 7.522723 1.094723 8.917954 9.261525 9.749774 8.770292 2.547055 3.130669 4.740146 4.363243 3.066154 2.500595 9.650970 8.989886 7.502556 7.725514 1.774681 0.000000 7.016873 6.240768 3.470208 4.676509 2.159014 5.961575 9.416685 8.300259 1.094429 9.530646 9.659388 10.117679 9.071363 3.744694 3.763533 4.862588 4.827288 2.473744 2.472466 10.372696 9.437881 8.479065 8.497468 1.771952 1.771914 0.000000 3.375906 5.001905 6.650161 5.326884 7.673681 4.456520 2.217325 2.858575 8.990662 1.087362 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13232 0.85930 0.94924 0.87903 1.03199 1.17731 1.24555 0.16357 0.34798 0.43856 1.13248 0.85920 0.97505 0.84048 1.25472 1.11790 1.02785 0.40742 0.27371 0.32809 1.17426 0.81426 0.72588 0.59421 0.85605 0.89667 0.92481 0.05662 0.11348 0.19425 1.17420 0.81413 0.72668 0.63486 0.89027 0.88742 0.92875 0.09354 0.16571 0.20955 1.17425 0.81427 0.72582 0.58845 0.87357 0.88829 0.91482 0.05269 0.14018 0.17923 1.17457 0.81393 0.80601 0.21925 0.81746 0.88944 0.76129 0.04734 0.08920 0.14838 1.17422 0.81417 0.72664 0.64858 0.87020 0.90834 0.92139 0.09885 0.15295 0.18371 1.17433 0.81421 0.74773 0.58395 0.84443 0.81543 0.96034 0.04928 0.08990 0.18126 1.17422 0.81433 0.72653 0.67062 0.87933 0.92388 0.92018 0.13915 0.22730 0.22284 1.17442 0.81412 0.75598 0.45201 0.79340 0.88923 0.91767 0.21446 0.02539 0.11882 1.17445 0.81408 0.75878 0.46338 0.77801 0.89127 0.92227 0.19423 0.05391 0.12937 1.17423 0.81426 0.72817 0.62242 0.89256 0.88151 0.91942 0.14119 0.10576 0.17368 1.17424 0.81437 0.72983 0.65903 0.89611 0.89967 0.92202 0.16757 0.17598 0.23287 0.51606 0.27236 0.51646 0.27207 0.51225 0.24774 0.51184 0.24716 0.51950 0.28415 0.51947 0.28504 0.51355 0.27798 0.51550 0.26529 0.51758 0.26272 0.51856 0.25247 0.51524 0.27117 0.51522 0.27099 0.51622 0.26652 0.52177 0.24685 0.52219 0.24692 0.51832 0.27558 0.51780 0.26940 0.51607 0.27044 0.51462 0.26078 0.51488 0.26706 1.3958 1.1767 -0.8610 2.0185 -80.9803 -81.7774 -79.0526 -5.5600 3.3830 2.7690 -0.3769 -1.1739 1.5508 -5.5600 3.3830 2.7690 11.8639 -20.7716 -1.9872 25.7996 4.4844 -4.6228 9.1143 -6.1114 -8.0176 -7.8264 -5041.5884 -1294.3182 -199.3936 54.7500 23.4564 -25.5169 9.9803 -12.5697 -8.9460 -1017.2717 -829.2526 -252.7637 2.0214 10.7950 2.0917 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339182 0.000000 3.721944 2.951206 0.000000 2.399931 2.474527 1.543667 0.000000 4.939600 4.439107 1.544981 2.565771 0.000000 1.402617 1.252186 2.554239 1.519518 3.923138 0.000000 2.482889 3.652731 5.874739 4.545086 7.083587 3.373656 0.000000 1.490906 2.791110 4.989054 3.790331 6.319472 2.469897 1.542883 0.000000 6.251093 5.380923 2.568756 3.944593 1.543696 5.120942 8.408155 7.554299 0.000000 3.054382 3.385632 5.637805 4.442225 6.789738 3.366923 1.514967 2.548823 8.055561 0.000000 3.678050 4.056902 5.740720 4.523735 6.645676 3.852523 2.545117 3.612598 7.963939 1.358233 0.000000 4.837334 4.611874 6.051983 5.103491 6.808524 4.630130 3.965925 4.900609 7.986108 2.551220 1.514774 0.000000 5.033833 4.670486 5.322454 4.565866 5.787828 4.552703 4.890825 5.523294 6.914274 3.615138 2.545331 1.551591 0.000000 4.086578 2.666335 1.106386 2.173203 2.187035 2.728955 5.941801 5.153492 2.816839 5.475144 5.591613 5.690705 4.973891 0.000000 3.893981 3.145615 1.108202 2.179054 2.181760 2.844024 6.191645 5.074787 2.791207 6.154779 6.456967 6.899781 6.310065 1.771491 0.000000 2.443148 3.295145 2.206799 1.104305 2.870705 2.149596 4.755833 3.929574 4.292860 4.948486 5.036047 5.805004 5.308350 3.104837 2.533248 0.000000 2.857890 2.978879 2.183673 1.110495 2.767742 2.124751 4.555657 4.168636 4.222566 4.200260 3.956199 4.366827 3.637326 2.561350 3.096785 1.772368 0.000000 4.998478 4.981618 2.182749 2.785834 1.109323 4.237529 7.259234 6.454426 2.181307 7.157142 7.010328 7.341339 6.358807 3.100711 2.547706 2.642200 3.057254 0.000000 5.170821 4.698365 2.178553 2.800294 1.109580 4.174938 7.070341 6.535077 2.181562 6.602686 6.247340 6.239526 5.056619 2.532267 3.094843 3.218876 2.542119 1.775616 0.000000 3.415393 4.420965 6.858850 5.584762 8.127034 4.317100 1.110871 2.145621 9.411566 2.168703 3.281523 4.614682 5.737766 6.877157 7.095710 5.783340 5.648441 8.311315 8.147124 0.000000 2.690783 4.350947 6.136490 4.673899 7.184544 3.780859 1.106067 2.172124 8.606261 2.163416 2.672988 4.187527 4.995416 6.355241 6.508893 4.685557 4.574465 7.222458 7.112404 1.784069 0.000000 2.122173 2.338422 4.960391 4.026892 6.416172 2.532505 2.203902 1.104729 7.495958 2.787696 3.998603 5.076112 5.728450 4.936384 4.955453 4.372640 4.501489 6.695723 6.693962 2.550447 3.103753 0.000000 2.067261 3.675685 5.614236 4.425952 6.905158 3.247167 2.197342 1.102622 8.134271 3.504529 4.536464 5.906336 6.535067 5.918434 5.545103 4.321327 4.917073 6.896327 7.219363 2.468809 2.520489 1.812604 0.000000 6.389030 5.537179 2.837439 4.264956 2.197608 5.311042 8.669007 7.649240 1.106275 8.463895 8.528398 8.680127 7.729293 3.186281 2.606582 4.491197 4.785626 2.545481 3.107844 9.623731 8.906783 7.536031 8.122015 0.000000 6.521778 5.276579 2.829892 4.271555 2.197285 5.256533 8.506802 7.713385 1.106149 7.994141 7.906988 7.762830 6.691537 2.626817 3.140913 4.852950 4.470651 3.107389 2.548565 9.477363 8.814368 7.529130 8.395263 1.785288 0.000000 7.120312 6.400062 3.533253 4.762674 2.203034 6.056559 9.268455 8.479043 1.105419 8.895524 8.683607 8.642766 7.448879 3.829689 3.812183 4.995073 4.896883 2.529567 2.526981 10.303569 9.382078 8.493285 9.043987 1.787273 1.787716 0.000000 3.532347 3.156990 5.728188 4.758280 6.982119 3.543593 2.232089 2.897176 8.105142 1.100887 2.123950 2.779659 3.876293 5.377486 6.188106 5.422765 4.615284 7.482676 6.842354 2.588931 3.128401 2.694596 3.900824 8.479469 7.912390 9.006747 0.000000 3.753724 4.653052 5.957752 4.602702 6.710816 4.159552 2.763780 3.863078 8.128909 2.121919 1.102764 2.231208 2.891895 5.993170 6.694007 4.903876 3.956871 6.919100 6.274084 3.557775 2.426417 4.501561 4.626134 8.711270 8.203659 8.765700 3.097767 0.000000 5.758659 5.700070 7.103433 6.116738 7.775769 5.679750 4.594236 5.727944 8.965835 3.268573 2.158129 1.109780 2.177306 6.764006 7.974267 6.748892 5.320730 8.270923 7.133946 5.104737 4.684252 5.969040 6.670246 9.702112 8.745631 9.563239 3.555685 2.579607 0.000000 5.106755 4.428847 6.177836 5.400635 7.064018 4.744872 4.187115 5.007760 8.109901 2.672784 2.156481 1.106552 2.187257 5.647740 6.957057 6.223955 4.803826 7.713060 6.571160 4.702709 4.665276 4.942834 6.062219 8.756685 7.760645 8.840392 2.438513 3.123491 1.779665 0.000000 6.075690 5.461331 5.969049 5.422920 6.304242 5.477071 5.903866 6.544331 7.269540 4.544984 3.504026 2.204711 1.105545 5.494565 6.987738 6.223844 4.487623 6.966466 5.483759 6.689525 6.054698 6.658608 7.580484 8.154894 6.922851 7.730779 4.648785 3.896252 2.503860 2.542052 0.000000 4.442602 3.800405 4.273873 3.659791 4.805516 3.724329 4.767891 5.092668 5.895491 3.586229 2.828139 2.198417 1.105330 3.873722 5.261421 4.515576 2.798516 5.455226 4.150669 5.693835 4.982591 5.204118 6.122555 6.677734 5.654179 6.498993 3.738424 3.266477 3.100597 2.532806 1.790564 0.000000 5.129427 5.201454 5.498556 4.609484 5.773475 4.820654 5.088088 5.759141 7.008291 4.021558 2.799982 2.205531 1.106363 5.354377 6.516349 5.164071 3.570416 6.182252 4.970337 5.994104 4.950290 6.153074 6.677615 7.855029 6.935899 7.435423 4.531686 2.703581 2.553646 3.112674 1.788172 1.789790 0.000000 0.9192998 0.3765979 0.2904450 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6430 LenP2D= 20903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.76D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.437161162650 -580.477072269544 -0.039911106893 -580.704918560940 -0.227846291397 -579.822053971890 0.882864589051 -580.726559254417 -0.904505282528 -580.821588019445 -0.095028765028 -580.822884112541 -0.001296093096 -580.823000716418 -0.000116603876 -580.823014749711 -0.000014033294 -580.822921461012 0.000093288699 -580.822920617056 0.000000843956 -580.822921709831 -0.000001092775 -580.822921704668 0.000000005162 -580.822921728762 -0.000000024093 -580.822921729978 -0.000000001216 -580.822921730004 -0.000000000026 -580.822921730006 -0.000000000002 -580.822921730 17 5.786453824162e+02 -2.915663044830e+03 9.750351683859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49151711e-01 4.62945270e-01 -3.38735996e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007182680 0.013974653 -0.009855590 -0.009278560 -0.036945975 0.021843934 0.002390670 0.003066668 -0.001099520 -0.006806472 -0.005876894 0.004093626 -0.000208512 -0.003520801 0.001513841 -0.010279619 0.038354086 -0.017611034 -0.002455497 0.009446157 0.000614210 0.019990018 -0.024216361 0.003788891 -0.004592795 0.003874874 -0.001049909 0.000067003 -0.008727573 -0.004316117 0.006394093 0.005133122 -0.000461855 0.004723792 -0.004143664 -0.001157691 -0.003095974 0.009732404 0.001963691 -0.000800566 -0.001774611 0.005654543 -0.002736680 -0.005195985 -0.001574952 0.003957637 0.004169693 -0.006100999 0.004784864 0.006585701 -0.001297763 0.001859268 0.001781775 -0.007880584 0.004804217 0.006473040 0.002154181 0.000979320 -0.009355138 0.001973321 0.000642839 0.000639766 -0.005889988 -0.001513070 -0.002847280 0.006273671 -0.004366261 -0.007002633 0.000528322 -0.004128051 -0.005599858 -0.002138099 -0.001538591 -0.001109088 0.006974654 -0.005955030 0.005354827 -0.001079284 0.001085244 -0.000694717 0.009707880 -0.002456397 -0.000546440 -0.008814086 0.005065005 0.004671396 -0.003720639 0.003122699 -0.002219830 0.005516078 0.001542858 0.007674718 0.003052080 -0.004019146 -0.002993643 0.003074258 -0.004360988 0.001837611 -0.004679068 0.038354086 0.008368971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.835330444354 -580.835383116977 -0.000052672623 -580.835670581475 -0.000287464498 -580.835664342262 0.000006239213 -580.835671495817 -0.000007153555 -580.835671605574 -0.000000109757 -580.835671665578 -0.000000060004 -580.835671666284 -0.000000000705 -580.835671666384 -0.000000000101 -580.835671666392 -0.000000000007 -580.835671666 10 5.777916597632e+02 -2.951258454829e+03 9.934498009847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.796819 -18.752740 -10.021092 -9.950744 -9.906568 -9.904997 -9.895527 -9.895001 -9.894391 -9.891158 -9.890812 -9.883004 -9.879708 -0.996867 -0.921773 -0.734842 -0.724744 -0.700748 -0.672601 -0.644508 -0.599441 -0.570551 -0.538372 -0.517842 -0.492818 -0.488186 -0.440704 -0.431356 -0.414213 -0.404645 -0.400164 -0.391374 -0.381525 -0.371081 -0.369105 -0.350872 -0.346636 -0.340138 -0.328375 -0.321199 -0.315351 -0.303081 -0.295283 -0.291345 -0.289974 -0.283573 -0.281692 -0.277684 -0.250558 -0.221731 -0.209214 -0.037694 -0.013592 0.058097 0.080425 0.090094 0.093293 0.108813 0.113021 0.115257 0.124215 0.128830 0.132526 0.139605 0.146333 0.153293 0.158297 0.161458 0.165718 0.174655 0.179184 0.180645 0.188836 0.190013 0.192179 0.198574 0.200562 0.206401 0.214546 0.217188 0.233018 0.240712 0.254448 0.260724 0.265144 0.276871 0.279025 0.284406 0.286842 0.293646 0.306520 0.318035 0.320153 0.328291 0.335480 0.336546 0.351084 0.356624 0.368280 0.370559 0.385982 0.396402 0.414709 0.427242 0.436188 0.437448 0.452637 0.470780 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13242 0.85926 0.95162 0.89967 1.10225 1.12931 1.17957 0.31139 0.32061 0.37778 1.13253 0.85916 0.97503 0.85785 1.16344 1.15823 1.05688 0.41318 0.41350 0.22250 1.17430 0.81429 0.72513 0.60922 0.86289 0.89527 0.89899 0.08664 0.14262 0.14056 1.17424 0.81416 0.72573 0.65362 0.87621 0.89833 0.91200 0.10942 0.16488 0.17393 1.17431 0.81430 0.72459 0.60660 0.87224 0.88656 0.89145 0.08180 0.13933 0.15086 1.17470 0.81392 0.80909 0.25247 0.79053 0.78722 0.83835 0.09455 0.11067 0.05801 1.17428 0.81422 0.72888 0.64232 0.86517 0.89481 0.91502 0.10653 0.13757 0.17327 1.17444 0.81414 0.74773 0.62480 0.77636 0.83404 0.96393 0.05187 0.13115 0.18766 1.17426 0.81437 0.72483 0.68542 0.88230 0.91603 0.90174 0.16581 0.22676 0.20032 1.17446 0.81409 0.75599 0.47869 0.76552 0.90350 0.91088 0.24205 0.00568 0.11170 1.17449 0.81412 0.75882 0.47309 0.75094 0.91110 0.90814 0.24505 0.00925 0.11899 1.17428 0.81428 0.72660 0.63928 0.88667 0.87424 0.90491 0.13986 0.10754 0.17014 1.17428 0.81439 0.72691 0.67949 0.88526 0.89296 0.91594 0.17833 0.18622 0.21888 0.51092 0.26582 0.51279 0.28743 0.50895 0.24808 0.50541 0.26140 0.51422 0.29180 0.51380 0.29378 0.50776 0.28992 0.51145 0.26821 0.50823 0.25406 0.51569 0.26120 0.51065 0.27827 0.51063 0.27614 0.51135 0.27281 0.51422 0.25119 0.51544 0.26540 0.51100 0.28730 0.51348 0.27439 0.51109 0.27119 0.51046 0.26558 0.51106 0.28034 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263866 -0.252280 -0.349906 -0.502519 -0.342030 0.270503 -0.452062 -0.306130 -0.691825 -0.162560 -0.163991 -0.437799 -0.672653 0.223262 0.199783 0.242968 0.233190 0.193986 0.192418 0.202319 0.220348 0.237703 0.223103 0.211084 0.213232 0.215834 0.234591 0.219159 0.201708 0.212135 0.217721 0.223968 0.208603 0.00000 2.06953720e-01 1.12218105e-01 -5.93409310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5260 0.2852 -1.5083 1.6227 -77.9312 -74.9704 -84.2161 -2.7640 1.2642 1.6549 1.1080 4.0689 -5.1769 -2.7640 1.2642 1.6549 -15.8611 -40.8229 -2.7873 16.0719 -11.2230 -3.9695 5.8012 -2.0376 -1.9326 0.5990 -3654.4413 -1409.4025 -322.9629 262.7570 3.5009 214.3321 -80.5935 -1.8377 -90.7697 -798.8583 -637.6730 -300.0592 -31.7611 -2.2869 78.0912 0 -580.8356717 9.239E-9 6.269E-6 0.8237954,3.0250963,-3.8488918,-2.0549581,0.9398736,1.2304091 C01 [X(C11H20O2)] 0.2069537 0.1122181 -0.5934093 @ -0.000001892 0.000014725 0.000006804 0.000006304 0.000001128 0.000002796 -0.000003604 0.000005647 0.000008127 0.000016024 -0.000013720 0.000006168 0.000002717 -0.000000869 0.000011507 -0.000007692 -0.000010489 -0.000018049 -0.000007771 0.000017482 -0.000008552 -0.000001190 -0.000012617 -0.000002294 0.000000427 -0.000008007 0.000001473 -0.000001179 0.000000967 0.000000214 -0.000002333 0.000000843 -0.000013641 0.000011229 0.000002974 -0.000002141 -0.000000624 0.000002924 0.000002107 0.000004973 -0.000005329 0.000003730 -0.000000323 -0.000000171 -0.000000819 -0.000003296 -0.000000947 0.000001130 -0.000009521 0.000005725 0.000000354 -0.000003882 -0.000002074 0.000007307 -0.000000629 -0.000000357 0.000002716 -0.000001155 -0.000005793 -0.000001698 0.000006489 0.000002909 -0.000002958 0.000006505 0.000005570 -0.000010305 0.000003834 0.000004781 -0.000012803 -0.000002361 -0.000001247 0.000007890 0.000002029 -0.000005419 0.000008980 -0.000002614 -0.000003474 0.000010653 0.000001446 -0.000000444 -0.000011241 -0.000002175 0.000004322 -0.000002521 -0.000003438 0.000000327 0.000002037 -0.000001092 0.000000269 -0.000002909 -0.000000454 0.000002371 0.000002448 -0.000000210 0.000000782 -0.000001069 -0.000004539 -0.000002793 0.000004560 164.11649999999997 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000092573 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1221.inp" -scrdir="/scratch/" chk=000092573-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 000092573 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000205 0.000055 0.078439 0.030032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.1813140385 170 392 170 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339183 0.000000 3.721945 2.951206 0.000000 2.399931 2.474528 1.543668 0.000000 4.939601 4.439108 1.544981 2.565772 0.000000 1.402617 1.252186 2.554238 1.519518 3.923138 0.000000 2.482888 3.652731 5.874739 4.545085 7.083587 3.373656 0.000000 1.490906 2.791111 4.989054 3.790331 6.319473 2.469897 1.542883 0.000000 6.251093 5.380923 2.568756 3.944594 1.543695 5.120941 8.408155 7.554299 0.000000 3.054382 3.385633 5.637805 4.442226 6.789738 3.366923 1.514967 2.548823 8.055561 0.000000 3.678049 4.056902 5.740720 4.523734 6.645676 3.852523 2.545117 3.612598 7.963939 1.358234 0.000000 4.837335 4.611875 6.051983 5.103491 6.808524 4.630131 3.965925 4.900610 7.986108 2.551220 1.514775 0.000000 5.033833 4.670486 5.322453 4.565866 5.787829 4.552703 4.890824 5.523294 6.914274 3.615138 2.545331 1.551591 0.000000 4.086578 2.666335 1.106387 2.173204 2.187035 2.728955 5.941801 5.153492 2.816839 5.475145 5.591613 5.690706 4.973891 0.000000 3.893981 3.145615 1.108202 2.179055 2.181761 2.844023 6.191644 5.074787 2.791207 6.154779 6.456966 6.899781 6.310065 1.771491 0.000000 2.443147 3.295145 2.206799 1.104305 2.870706 2.149596 4.755832 3.929574 4.292860 4.948486 5.036046 5.805005 5.308350 3.104837 2.533248 0.000000 2.857889 2.978879 2.183673 1.110495 2.767743 2.124750 4.555656 4.168636 4.222566 4.200261 3.956198 4.366827 3.637326 2.561351 3.096786 1.772368 0.000000 4.998478 4.981618 2.182749 2.785833 1.109324 4.237529 7.259233 6.454426 2.181307 7.157142 7.010327 7.341339 6.358806 3.100712 2.547707 2.642200 3.057254 0.000000 5.170821 4.698365 2.178553 2.800295 1.109580 4.174939 7.070341 6.535078 2.181562 6.602687 6.247340 6.239526 5.056620 2.532268 3.094844 3.218876 2.542120 1.775616 0.000000 3.415393 4.420965 6.858851 5.584762 8.127035 4.317100 1.110871 2.145621 9.411567 2.168703 3.281523 4.614683 5.737766 6.877158 7.095710 5.783340 5.648440 8.311315 8.147125 0.000000 2.690782 4.350946 6.136489 4.673898 7.184544 3.780859 1.106067 2.172123 8.606261 2.163416 2.672987 4.187527 4.995415 6.355241 6.508892 4.685556 4.574464 7.222458 7.112405 1.784069 0.000000 2.122174 2.338422 4.960391 4.026892 6.416173 2.532505 2.203902 1.104729 7.495958 2.787695 3.998602 5.076112 5.728449 4.936384 4.955453 4.372640 4.501489 6.695724 6.693963 2.550447 3.103753 0.000000 2.067261 3.675685 5.614235 4.425952 6.905158 3.247167 2.197342 1.102622 8.134271 3.504529 4.536463 5.906336 6.535066 5.918434 5.545102 4.321326 4.917072 6.896326 7.219363 2.468809 2.520489 1.812604 0.000000 6.389030 5.537179 2.837439 4.264956 2.197608 5.311041 8.669007 7.649241 1.106275 8.463895 8.528397 8.680128 7.729293 3.186281 2.606582 4.491198 4.785627 2.545481 3.107844 9.623731 8.906783 7.536031 8.122014 0.000000 6.521779 5.276579 2.829893 4.271556 2.197284 5.256533 8.506801 7.713385 1.106149 7.994142 7.906987 7.762830 6.691537 2.626817 3.140914 4.852951 4.470652 3.107390 2.548565 9.477364 8.814368 7.529130 8.395263 1.785288 0.000000 7.120312 6.400061 3.533252 4.762674 2.203033 6.056558 9.268454 8.479043 1.105419 8.895525 8.683606 8.642766 7.448879 3.829689 3.812183 4.995073 4.896883 2.529567 2.526981 10.303569 9.382077 8.493285 9.043986 1.787274 1.787716 0.000000 3.532347 3.156990 5.728188 4.758280 6.982120 3.543593 2.232089 2.897175 8.105142 1.100887 2.123950 2.779659 3.876293 5.377487 6.188106 5.422765 4.615284 7.482676 6.842354 2.588931 3.128400 2.694595 3.900823 8.479469 7.912390 9.006746 0.000000 3.753723 4.653052 5.957752 4.602701 6.710816 4.159552 2.763780 3.863078 8.128909 2.121920 1.102765 2.231208 2.891895 5.993170 6.694008 4.903876 3.956871 6.919100 6.274084 3.557775 2.426417 4.501561 4.626134 8.711270 8.203659 8.765699 3.097767 0.000000 5.758659 5.700070 7.103433 6.116738 7.775770 5.679750 4.594235 5.727943 8.965836 3.268573 2.158129 1.109780 2.177307 6.764006 7.974267 6.748892 5.320730 8.270924 7.133947 5.104737 4.684252 5.969039 6.670245 9.702113 8.745632 9.563239 3.555685 2.579607 0.000000 5.106755 4.428847 6.177836 5.400635 7.064018 4.744872 4.187115 5.007760 8.109901 2.672784 2.156481 1.106552 2.187257 5.647740 6.957057 6.223955 4.803826 7.713060 6.571161 4.702710 4.665276 4.942834 6.062219 8.756685 7.760645 8.840392 2.438514 3.123491 1.779665 0.000000 6.075690 5.461331 5.969048 5.422919 6.304242 5.477071 5.903865 6.544330 7.269539 4.544984 3.504026 2.204710 1.105545 5.494565 6.987738 6.223844 4.487622 6.966465 5.483759 6.689525 6.054698 6.658608 7.580484 8.154894 6.922851 7.730779 4.648785 3.896252 2.503860 2.542052 0.000000 4.442602 3.800405 4.273873 3.659791 4.805516 3.724329 4.767891 5.092668 5.895491 3.586229 2.828139 2.198417 1.105330 3.873723 5.261421 4.515576 2.798516 5.455226 4.150669 5.693835 4.982591 5.204118 6.122555 6.677734 5.654179 6.498992 3.738425 3.266477 3.100598 2.532806 1.790563 0.000000 5.129426 5.201454 5.498555 4.609484 5.773475 4.820654 5.088088 5.759141 7.008291 4.021559 2.799982 2.205531 1.106362 5.354377 6.516349 5.164071 3.570416 6.182252 4.970337 5.994105 4.950290 6.153074 6.677614 7.855030 6.935898 7.435423 4.531686 2.703582 2.553646 3.112673 1.788171 1.789790 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,5,11,3,10,7,4,8,6,2,1/CRV:5.3,7.3,11.3,12.1/rA:33OO1CCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;;s1s7;s5;s7;s10;s11;s12;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9192999 0.3765979 0.2904450 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= 7021 NPrTT= 34786 LenC2= 6430 LenP2D= 20903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.76D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.473711522590 -580.470521486543 0.003190036047 -580.681112825133 -0.210591338590 -579.989921241831 0.691191583302 -580.776970598917 -0.787049357086 -580.832588555073 -0.055617956155 -580.835104423241 -0.002515868168 -580.835375228540 -0.000270805299 -580.835389389625 -0.000014161086 -580.835583304705 -0.000193915080 -580.835582669693 0.000000635012 -580.835583661087 -0.000000991394 -580.835583643002 0.000000018085 -580.835583687103 -0.000000044101 -580.835583689151 -0.000000002048 -580.835583689184 -0.000000000034 -580.835583689180 0.000000000004 -580.835583689 17 5.777920859130e+02 -2.951259087896e+03 9.934501042556e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150009. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.50D+02 7.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 8.09D+01 2.86D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.89D-01 3.46D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 5.38D-05 6.23D-04. 41 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 3.14D-09 3.99D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 8.82D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.704 -12.045 134.610 -1.566 -2.439 106.704 176.475 -16.986 216.140 -2.658 -8.393 209.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.700S 2017-06-19T23:09:07.000+02:00 -18.79681 -18.75273 -10.02108 -9.95075 -9.90657 -9.90499 -9.89550 -9.89498 -9.89438 -9.89115 -9.89080 -9.88301 -9.87970 -0.99687 -0.92177 -0.73484 -0.72474 -0.70075 -0.67260 -0.64451 -0.59944 -0.57055 -0.53837 -0.51784 -0.49281 -0.48818 -0.44070 -0.43135 -0.41421 -0.40464 -0.40016 -0.39137 -0.38152 -0.37108 -0.36910 -0.35087 -0.34663 -0.34014 -0.32837 -0.32120 -0.31535 -0.30308 -0.29528 -0.29134 -0.28997 -0.28357 -0.28169 -0.27769 -0.25055 -0.22173 -0.20919 -0.03769 -0.01358 0.05810 0.08043 0.09010 0.09330 0.10881 0.11302 0.11527 0.12421 0.12883 0.13253 0.13962 0.14634 0.15329 0.15830 0.16148 0.16572 0.17465 0.17919 0.18065 0.18884 0.19002 0.19218 0.19857 0.20055 0.20641 0.21455 0.21721 0.23304 0.24072 0.25447 0.26075 0.26516 0.27688 0.27903 0.28441 0.28685 0.29366 0.30656 0.31804 0.32019 0.32832 0.33551 0.33656 0.35110 0.35664 0.36831 0.37056 0.38598 0.39642 0.41471 0.42725 0.43619 0.43752 0.45264 0.47080 0.47619 0.48802 0.49344 0.50894 0.52028 0.54466 0.56806 0.58441 0.61388 0.63860 0.69471 0.70021 0.76062 0.78394 0.83888 0.84347 0.86741 0.87559 0.89364 0.90537 0.93372 0.94735 0.97009 0.97723 0.98410 0.98735 1.01294 1.02566 1.04797 1.06767 1.07936 1.08719 1.10301 1.10525 1.11759 1.11921 1.13053 1.14828 1.17370 1.20037 1.22988 1.24549 1.29798 1.33211 1.35334 1.38368 1.45052 1.70255 1.74407 22.39844 22.41446 22.51601 22.53497 22.56803 22.60990 22.63737 22.65497 22.65933 22.67198 22.73251 41.52452 41.55879 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263900 -0.252401 -0.349777 -0.502633 -0.341871 0.270835 -0.451905 -0.306422 -0.691907 -0.162475 -0.163942 -0.437820 -0.672670 0.223235 0.199744 0.242955 0.233193 0.193943 0.192370 0.202299 0.220311 0.237757 0.223130 0.211090 0.213235 0.215842 0.234532 0.219130 0.201698 0.212125 0.217732 0.223952 0.208615 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 O C C C C C C C C C C C -0.263900 -0.252401 0.073203 -0.026485 0.044443 0.270835 -0.029295 0.154466 -0.051740 0.072057 0.055188 -0.023997 -0.022372 0.00000 1.83076057e-01 5.05869429e-02 -6.09384522e-01 1.35703804e+02 -1.20449083e+01 1.34609538e+02 -1.56568861e+00 -2.43890616e+00 1.06704382e+02 -5.3777 -4.7583 -0.0006 -0.0005 -0.0002 5.8782 9.0848 23.8583 37.4796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4138 23.6693 37.4363 52.9799 71.2308 75.1017 112.4168 115.9242 124.4961 150.7085 202.8286 225.7038 241.7613 268.6313 280.3695 338.7924 342.2933 396.6506 429.9359 468.8603 508.3538 565.9141 661.5455 726.9836 770.3105 775.7553 791.9248 808.5393 881.4875 893.9470 899.7444 906.9645 920.9815 967.7936 972.3898 1016.2214 1030.1389 1041.3131 1066.6749 1078.9036 1088.8849 1107.4681 1109.1481 1139.9045 1153.2525 1202.7938 1207.1897 1232.4070 1246.8987 1257.7903 1275.9267 1280.3631 1289.5875 1294.8306 1317.1998 1330.9430 1349.1782 1354.5504 1363.9921 1382.2638 1390.3688 1443.1444 1445.4009 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