Gaussian 09 GINC-KIMIK2021 CBGUSER 000244479 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24844.inp" -scrdir="/scratch/" chk=000244479.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 14 15 15 16 6 9 7 13 8 10 9 6 7 17 18 19 20 21 22 9 23 24 11 12 14 25 15 26 27 28 29 16 30 16 31 32 1.4618 1.3713 1.4494 1.4379 1.4335 1.3936 1.2056 1.5223 1.528 1.1112 1.1117 1.1055 1.1047 1.1037 1.1034 1.5251 1.1139 1.106 1.3961 1.4074 1.3997 1.0896 1.3928 1.087 1.0977 1.0936 1.0939 1.397 1.0902 1.4024 1.0899 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 6 6 6 7 7 17 1 1 1 5 5 19 2 2 2 5 5 21 3 3 3 9 9 23 1 1 4 3 3 11 10 10 14 10 10 15 2 2 2 27 27 28 11 11 16 12 12 16 14 14 15 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 7 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 4 8 8 11 12 12 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 118.2123 113.4547 119.0094 111.4055 110.4905 110.6559 109.8377 109.4023 104.845 108.7759 101.0947 108.9805 113.4619 112.8803 110.9035 102.9901 108.7554 109.6053 112.7624 112.4577 109.9793 110.9012 101.5505 111.8801 111.4026 110.5001 110.3265 123.0002 107.8549 129.1125 125.6604 111.8149 122.5144 117.9844 121.7839 120.1819 118.1562 119.894 121.9494 102.4795 110.7751 110.7489 110.6173 110.5655 111.3351 120.7477 119.262 119.9894 120.5128 119.6552 119.8318 120.0814 120.0816 119.8362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 13 13 13 7 7 7 10 10 10 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 3 3 23 23 24 24 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 11 11 30 30 12 12 31 31 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 9 9 7 7 7 13 13 13 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 4 8 5 21 22 27 28 29 9 23 24 11 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 1 4 1 4 1 4 14 25 14 25 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -83.3494 156.9683 40.1 0.7622 178.8653 175.2112 -64.9429 55.3217 179.8809 61.8669 -62.1773 83.2441 -158.283 -40.628 -17.3411 163.8106 -173.1885 -61.5275 65.7251 64.4262 176.0871 -56.6602 -51.2433 60.4176 -172.3297 168.7373 51.6958 -73.3606 -68.5022 174.4564 49.4 46.0694 -70.9721 163.9715 107.0518 -74.9987 -5.2752 172.6744 -128.2909 49.6587 -179.1598 -1.7219 -0.4278 177.0101 179.0911 -0.6698 0.2007 -179.5602 0.1359 179.7831 -177.3447 2.3025 0.3223 -179.847 -179.922 -0.0913 0.3717 -179.9443 -179.2729 0.411 -0.6071 179.7082 179.5626 -0.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 6883 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.49D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00252 0.00267 0.00326 0.00521 0.00925 0.01144 0.01768 0.02061 0.02076 0.02096 0.02112 0.02121 0.02140 0.02165 0.02247 0.02324 0.02946 0.03618 0.04471 0.04816 0.05257 0.05432 0.05541 0.05860 0.06009 0.06890 0.08170 0.10024 0.10502 0.10992 0.11875 0.11941 0.12191 0.13420 0.13765 0.14982 0.15860 0.15959 0.15994 0.16008 0.16075 0.16132 0.16228 0.16398 0.19157 0.21743 0.21993 0.22125 0.22279 0.23485 0.23747 0.24460 0.25784 0.26201 0.27156 0.27552 0.29791 0.30930 0.31606 0.32039 0.32552 0.32746 0.32900 0.33169 0.33204 0.33261 0.33373 0.33934 0.34009 0.34395 0.34553 0.34824 0.34868 0.35049 0.35172 0.35315 0.37476 0.38088 0.40268 0.41563 0.41846 0.42768 0.45705 0.45825 0.46876 0.48212 0.52614 0.54610 0.93653 RFO step: Lambda=-1.13024081D-08. 1 2 3 0.00153030 0.00000106 0.00000000 0.00000043 0.00000001 0.00000001 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 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 2.82712 2.61098 2.76704 2.76169 2.74863 2.66788 2.36913 2.89962 2.89938 2.08701 2.08740 2.08282 2.08879 2.10716 2.10600 2.90253 2.08652 2.09114 2.67620 2.67519 2.67483 2.06873 2.66160 2.06780 2.08089 2.10031 2.10004 2.66768 2.07093 2.67804 2.07057 2.06918 2.03409 1.95943 2.05735 1.94393 1.91845 1.91769 1.89854 1.90048 1.88358 1.92066 1.80779 1.89686 1.95895 1.94691 1.92695 1.86427 1.92107 1.92327 1.93687 1.93426 1.88454 2.02378 1.82483 1.95766 1.88258 1.87654 1.89335 2.17785 1.95984 2.14473 2.17571 2.00207 2.10533 2.07728 2.12412 2.08178 2.08748 2.07197 2.12374 1.85487 1.94729 1.94666 1.90833 1.90851 1.89743 2.11003 2.07767 2.09549 2.10343 2.08390 2.09585 2.08283 2.09980 2.10056 -1.56441 2.62138 0.57222 0.00536 3.10606 3.11772 -1.06121 1.01535 3.13818 1.05942 -1.06637 1.23441 -2.97862 -0.93050 0.01639 -3.13853 -3.09789 -1.09452 1.07852 1.07984 3.08321 -1.02694 -0.99049 1.01288 -3.09727 3.11253 1.01840 -1.07534 -1.05355 3.13551 1.04177 0.99507 -1.09906 3.09039 0.46833 -2.71326 -1.56983 1.53177 2.67471 -0.50688 3.12553 -0.01756 -0.00199 3.13811 -3.12760 0.01547 0.00125 -3.13886 0.00096 -3.14081 -3.13917 0.00224 0.00054 -3.14139 3.14060 -0.00132 0.00078 -3.14151 -3.14063 0.00027 -0.00154 3.14075 3.14038 -0.00051 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00006 0.00004 0.00006 0.00003 -0.00008 0.00002 0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00002 0.00007 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00074 0.00077 0.00074 -0.00026 -0.00024 -0.00030 -0.00024 -0.00024 -0.00021 -0.00022 -0.00024 -0.00017 -0.00020 -0.00018 -0.00039 -0.00034 -0.00065 -0.00072 -0.00068 -0.00055 -0.00063 -0.00058 -0.00060 -0.00068 -0.00063 0.00021 0.00019 0.00019 0.00014 0.00012 0.00012 0.00020 0.00017 0.00017 -0.00021 -0.00020 -0.00016 -0.00015 -0.00021 -0.00019 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00005 0.00007 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00001 0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00005 -0.00003 -0.00001 0.00007 -0.00007 -0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00005 0.00009 -0.00006 0.00002 -0.00006 0.00008 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 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-0.00012 0.00001 0.00005 0.00009 -0.00015 -0.00002 0.00002 -0.00001 0.00006 -0.00006 -0.00001 0.00006 0.00011 -0.00007 -0.00002 -0.00007 0.00006 -0.00006 0.00002 -0.00005 0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00112 0.00113 0.00115 -0.00015 -0.00023 -0.00070 -0.00061 -0.00060 -0.00049 -0.00050 -0.00052 0.00010 0.00013 0.00027 -0.00059 -0.00052 -0.00116 -0.00127 -0.00119 -0.00101 -0.00112 -0.00104 -0.00111 -0.00122 -0.00113 -0.00015 -0.00016 -0.00016 -0.00023 -0.00025 -0.00025 -0.00024 -0.00025 -0.00025 -0.00011 -0.00019 -0.00016 -0.00024 -0.00028 -0.00036 0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00007 0.00002 0.00006 0.00003 0.00004 0.00001 -0.00008 -0.00005 -0.00002 0.00001 2.82723 2.61094 2.76706 2.76169 2.74864 2.66794 2.36917 2.89964 2.89937 2.08698 2.08741 2.08279 2.08880 2.10714 2.10599 2.90254 2.08652 2.09112 2.67619 2.67516 2.67483 2.06874 2.66160 2.06779 2.08090 2.10030 2.10004 2.66767 2.07093 2.67804 2.07057 2.06918 2.03403 1.95946 2.05731 1.94393 1.91844 1.91776 1.89842 1.90049 1.88363 1.92075 1.80765 1.89683 1.95897 1.94690 1.92701 1.86421 1.92106 1.92333 1.93697 1.93419 1.88452 2.02371 1.82489 1.95760 1.88261 1.87649 1.89346 2.17786 1.95983 2.14474 2.17569 2.00205 2.10536 2.07725 2.12417 2.08176 2.08747 2.07198 2.12373 1.85486 1.94730 1.94664 1.90834 1.90850 1.89746 2.11004 2.07766 2.09549 2.10342 2.08390 2.09586 2.08283 2.09978 2.10058 -1.56329 2.62250 0.57337 0.00521 3.10583 3.11702 -1.06182 1.01475 3.13769 1.05892 -1.06689 1.23451 -2.97849 -0.93023 0.01581 -3.13905 -3.09905 -1.09579 1.07733 1.07883 3.08209 -1.02798 -0.99160 1.01166 -3.09841 3.11238 1.01824 -1.07550 -1.05378 3.13526 1.04152 0.99484 -1.09931 3.09014 0.46822 -2.71345 -1.56999 1.53153 2.67443 -0.50723 3.12556 -0.01751 -0.00203 3.13809 -3.12764 0.01540 0.00127 -3.13888 0.00096 -3.14079 -3.13919 0.00224 0.00057 -3.14141 3.14067 -0.00131 0.00084 -3.14148 -3.14059 0.00028 -0.00162 3.14070 3.14037 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005875 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.927187e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 14 15 15 16 6 9 7 13 8 10 9 6 7 17 18 19 20 21 22 9 23 24 11 12 14 25 15 26 27 28 29 16 30 16 31 32 1.496 1.3817 1.4643 1.4614 1.4545 1.4118 1.2537 1.5344 1.5343 1.1044 1.1046 1.1022 1.1053 1.1151 1.1144 1.536 1.1041 1.1066 1.4162 1.4156 1.4155 1.0947 1.4085 1.0942 1.1012 1.1114 1.1113 1.4117 1.0959 1.4172 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 6 6 6 7 7 17 1 1 1 5 5 19 2 2 2 5 5 21 3 3 3 9 9 23 1 1 4 3 3 11 10 10 14 10 10 15 2 2 2 27 27 28 11 11 16 12 12 16 14 14 15 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 7 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 4 8 8 11 12 12 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 116.5449 112.2673 117.8776 111.3791 109.9189 109.8757 108.7783 108.8896 107.9212 110.0456 103.579 108.6819 112.2396 111.5498 110.4063 106.815 110.0693 110.1952 110.9743 110.8252 107.9759 115.9542 104.5549 112.1657 107.864 107.5179 108.4807 124.7818 112.2906 122.8842 124.6588 114.7104 120.6263 119.0193 121.7033 119.2773 119.6036 118.7151 121.6812 106.2761 111.5716 111.5355 109.3391 109.3498 108.715 120.8955 119.0417 120.0627 120.5179 119.3986 120.0835 119.3371 120.3097 120.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 13 13 13 7 7 7 10 10 10 8 8 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 3 3 23 23 24 24 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 11 11 30 30 12 12 31 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 9 9 7 7 7 13 13 13 8 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 20 4 8 5 21 22 27 28 29 9 23 24 11 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 1 4 1 4 1 4 14 25 14 25 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -89.6339 150.1938 32.7858 0.3072 177.9642 178.6322 -60.8027 58.1755 179.8047 60.7006 -61.0982 70.7267 -170.6625 -53.3137 0.9394 -179.8245 -177.4958 -62.7112 61.7945 61.8704 176.655 -58.8393 -56.751 58.0336 -177.4607 178.3349 58.3501 -61.6124 -60.3638 179.6513 59.6888 57.0136 -62.9713 177.0662 26.8334 -155.4582 -89.9444 87.7641 153.2497 -29.0418 179.0799 -1.0061 -0.1137 179.8002 -179.1983 0.8866 0.0715 -179.8435 0.0551 -179.9553 -179.861 0.1286 0.0307 -179.9882 179.9432 -0.0758 0.045 -179.9951 -179.9446 0.0154 -0.0884 179.9517 179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.734801 0.000000 3.249457 7.798936 0.000000 2.266035 5.322152 3.137488 0.000000 2.426297 2.330502 5.505833 3.239080 0.000000 1.461838 3.706049 4.551841 2.733123 1.522304 0.000000 3.788740 1.449402 6.908281 4.459040 1.528012 2.519946 0.000000 2.342853 6.616919 1.433496 2.469732 4.400888 3.729190 5.885994 0.000000 1.371290 5.411463 2.437395 1.205643 3.145557 2.431608 4.551193 1.525136 0.000000 4.289353 8.560644 1.393574 3.419891 6.322158 5.440200 7.676572 2.436088 3.185497 0.000000 4.606484 8.305108 2.481861 3.064804 6.222648 5.573816 7.518138 2.927272 3.287782 1.396109 0.000000 5.436964 9.871818 2.319610 4.741313 7.595417 6.583297 8.919193 3.639567 4.473376 1.407422 2.458106 0.000000 6.073145 1.437937 9.161053 6.571259 3.669543 4.911746 2.414023 8.018924 6.757853 9.884890 9.579063 11.185500 0.000000 5.958267 9.457338 3.717310 4.240285 7.458802 6.830976 8.676280 4.314734 4.636412 2.396256 1.399671 2.809830 10.672919 0.000000 6.607957 10.836745 3.609477 5.554647 8.617767 7.660822 9.894286 4.816930 5.525518 2.402241 2.815541 1.392808 12.112086 2.425341 0.000000 6.833970 10.656333 4.155740 5.354489 8.563717 7.774392 9.792051 5.091237 5.597417 2.769182 2.431053 2.426958 11.884925 1.396992 1.402402 0.000000 2.725478 2.642376 5.365706 2.736378 1.111200 2.176340 2.173015 4.212183 2.940946 5.989304 5.666460 7.335739 3.957832 6.829406 8.245461 8.030944 0.000000 2.623604 2.445726 5.664428 3.840420 1.111744 2.178853 2.167821 4.427049 3.469856 6.613644 6.614041 7.883951 3.852511 7.916069 8.985790 9.004990 1.761748 0.000000 1.995260 4.044248 5.010425 3.725166 2.208984 1.105502 2.833317 4.307547 3.231941 6.041163 6.372481 7.057862 5.134036 7.648496 8.214863 8.480708 3.122066 2.571618 0.000000 2.099470 4.176402 4.619898 2.487539 2.201237 1.104690 2.857747 4.033231 2.591954 5.288452 5.307642 6.385350 5.232504 6.441208 7.337828 7.368821 2.536561 3.116232 1.820422 0.000000 4.076946 2.085110 7.283952 5.139902 2.204102 2.749492 1.103720 6.342583 5.068883 8.165076 8.165264 9.327889 2.704233 9.361527 10.372346 10.393768 3.112073 2.615765 2.612748 3.156302 0.000000 4.252277 2.095556 7.161022 4.444992 2.200065 2.914838 1.103357 6.252649 4.800162 7.767683 7.482649 8.994597 2.642284 8.526028 9.857644 9.654094 2.481553 3.093799 3.365908 2.825080 1.807703 0.000000 2.369727 6.683509 1.983723 3.335128 4.513759 3.828123 5.994093 1.113908 2.192424 3.253854 3.969485 4.231011 8.099518 5.331466 5.522807 5.982662 4.548864 4.317765 4.160927 4.364979 6.304688 6.526151 0.000000 3.145664 6.857645 2.111841 2.799789 4.809259 4.441053 6.316597 1.106014 2.175037 2.645360 2.775263 3.895137 8.268639 4.078587 4.897945 4.974523 4.407950 4.757377 5.138704 4.755846 6.903894 6.674910 1.822080 0.000000 4.088535 7.369904 2.790232 2.288452 5.393608 4.945379 6.673525 2.688336 2.717601 2.176881 1.089593 3.449025 8.632036 2.163271 3.904400 3.416491 4.730439 5.799974 5.853480 4.715420 7.404421 6.633233 3.796384 2.406882 0.000000 5.582611 10.208149 2.491975 5.310505 7.891071 6.774985 9.215247 3.896910 4.837879 2.165027 3.432298 1.086993 11.534119 3.896506 2.173423 3.423714 7.771851 8.106472 7.090287 6.661618 9.510673 9.371017 4.220894 4.316589 4.334500 0.000000 6.708075 1.988631 9.733203 7.179816 4.312413 5.686706 3.292142 8.504676 7.341213 10.456072 10.104897 11.793182 1.097659 11.197279 12.717597 12.451408 4.474771 4.286820 5.948882 6.098517 3.642686 3.611262 8.557862 8.639921 9.116909 12.162511 0.000000 6.353497 2.092656 9.546600 7.125097 4.073614 5.120008 2.702681 8.457034 7.205457 10.360453 10.175022 11.609208 1.093610 11.311306 12.595006 12.465111 4.602342 4.206318 5.109923 5.475118 2.528486 3.023089 8.436926 8.817655 9.283292 11.872979 1.801729 0.000000 6.400156 2.092533 9.369781 6.572403 4.019091 5.168359 2.704815 8.299687 6.942599 9.967340 9.552745 11.262555 1.093870 10.549956 12.095471 11.776578 4.134999 4.450279 5.503154 5.264217 3.135293 2.463392 8.512300 8.539307 8.596425 11.681855 1.801378 1.806375 0.000000 6.488011 9.520919 4.622550 4.528606 7.689929 7.227185 8.826848 4.999472 5.133865 3.386106 2.153929 3.900017 10.671343 1.090212 3.413357 2.159323 6.939630 8.196219 8.133229 6.784583 9.600666 8.589924 6.067241 4.637654 2.480669 4.986691 11.153227 11.384496 10.467604 0.000000 7.527447 11.852884 4.470705 6.590136 9.608511 8.583673 10.872193 5.759644 6.515884 3.395224 3.905392 2.151722 13.124841 3.411131 1.089883 2.162233 9.282243 9.969151 9.066524 8.249945 11.301670 10.834482 6.366822 5.881884 4.994137 2.507386 13.751899 13.574460 13.110204 4.310826 0.000000 7.874858 11.557280 5.242186 6.287533 9.520392 8.760916 10.705033 6.161037 6.621470 3.856352 3.414328 3.408426 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2.136133 9.186151 6.629741 4.107586 5.168736 2.725350 8.433571 7.018037 9.727548 9.672921 10.635027 1.111295 10.545966 11.425147 11.391340 4.239426 4.611995 5.472054 5.139699 3.110197 2.501982 8.470296 9.060548 9.148619 10.847618 1.805118 1.806344 0.000000 5.315434 9.712258 4.665794 5.343883 7.452283 5.972664 8.366341 4.971042 5.029728 3.430000 2.170376 3.919954 10.756662 1.095888 3.437775 2.178018 7.668226 7.913472 5.948647 5.628330 8.408840 8.212175 6.057946 4.647497 2.482818 5.013842 11.698086 10.868118 10.708534 0.000000 6.144912 10.681744 4.548080 7.465314 8.411242 7.144788 9.523137 5.850859 6.462823 3.431567 3.928573 2.167812 11.860958 3.436866 1.095700 2.183025 8.881087 8.293925 6.750230 7.485350 9.314467 9.870626 6.577615 6.093761 5.023134 2.521106 12.674073 11.779032 12.209946 4.347280 0.000000 6.450387 10.960741 5.330019 7.204400 8.684659 7.212978 9.630765 6.217212 6.535494 3.922409 3.450665 3.445416 12.025021 2.179898 2.185307 1.094965 9.101462 8.883777 6.882824 7.180374 9.456391 9.697525 7.196265 6.147339 4.342991 4.363538 12.955498 11.968919 12.151843 2.513259 2.519711 0.000000 1.1679288 0.1751445 0.1687644 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= 180 181 181 181 181 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7031 LenP2D= 22669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.87D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.464991904219 -766.465139764955 -0.000147860737 -766.645961083413 -0.180821318458 -766.658518136238 -0.012557052825 -766.748661082870 -0.090142946632 -766.751434895984 -0.002773813113 -766.751745186241 -0.000310290257 -766.751870863898 -0.000125677657 -766.751875803545 -0.000004939648 -766.751861798583 0.000014004963 -766.751861907966 -0.000000109383 -766.751862043572 -0.000000135606 -766.751862133742 -0.000000090170 -766.751862149351 -0.000000015609 -766.751862150942 -0.000000001591 -766.751862150972 -0.000000000030 -766.751862150997 -0.000000000025 -766.751862151 17 7.639416135656e+02 -3.870694046345e+03 1.300764760524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03467171e+00 2.50769592e-01 1.06678435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 6 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 0.004081923 0.009551084 -0.018091302 0.005065775 -0.006917565 -0.005890961 0.004686044 0.007619976 -0.002180972 0.003492568 -0.025899968 0.067595259 0.001622336 -0.002170964 0.001644326 -0.001559725 0.006253975 -0.002090494 0.001436316 -0.011351546 -0.008047680 -0.005727995 0.000533330 -0.015270488 -0.002983804 0.014283815 -0.062123050 0.004798387 0.011775480 -0.007491953 -0.007131062 -0.006893418 0.000570489 0.001247318 -0.000687583 0.002751659 0.000203575 -0.011628786 -0.008513655 0.000257297 -0.007734281 0.006015991 0.010612780 0.005193017 -0.000397225 0.008203831 -0.002916250 0.006958309 -0.001958025 0.004889249 0.001774240 -0.001783064 0.006154905 0.003107598 -0.005194265 -0.001108956 0.005373969 -0.002028051 0.000188692 0.001349514 0.001344252 0.007940349 -0.000293939 0.002724213 0.003602213 0.005575600 -0.006184145 -0.007889549 0.008928800 0.000116952 -0.001528447 0.001035719 -0.001653466 0.000030089 0.000233026 -0.000950431 0.002706603 -0.003456654 -0.008488528 -0.000457196 0.003565403 -0.008361337 0.008308097 0.000561756 -0.003167070 0.000548068 0.011001709 -0.000573074 -0.002723669 0.002520871 0.003774824 0.001783512 -0.000314293 0.004075650 -0.001454272 0.003598429 0.067595259 0.011296644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.766407459797 -766.766420925110 -0.000013465313 -766.766420660174 0.000000264936 -766.766420990019 -0.000000329845 -766.766420999618 -0.000000009599 -766.766421005799 -0.000000006181 -766.766421005847 -0.000000000047 -766.766421005877 -0.000000000031 -766.766421006 8 7.631028584928e+02 -3.875163164609e+03 1.303436097890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.50748 0.23275 0.50739 0.25670 0.51521 0.23688 0.51154 0.23623 0.51374 0.25018 0.51248 0.28692 0.51231 0.28505 0.51596 0.25844 0.51594 0.25587 0.51570 0.25580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O C 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 -0.225698 -0.268639 -0.252710 -0.241517 -0.385866 -0.290745 -0.260945 -0.429455 0.246367 0.387907 -0.343877 -0.378643 -0.498506 -0.230751 -0.193965 -0.257913 0.243853 0.233193 0.227698 0.227302 0.184319 0.191163 0.259767 0.235910 0.247906 0.252233 0.236085 0.200596 0.202645 0.225598 0.228193 0.228495 0.00000 -4.34481156e-01 2.77938594e-01 9.16473741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1043 0.7064 2.3294 2.6730 -82.9894 -97.6112 -90.1473 -1.7957 -6.8923 1.2434 7.2599 -7.3619 0.1020 -1.7957 -6.8923 1.2434 -27.3478 75.5643 20.6921 46.5368 42.0582 88.7958 25.9344 5.1711 10.0867 -3.2953 -6404.8185 -706.1048 -659.4461 32.1777 -218.3982 -58.6706 -94.1273 9.0684 -62.3071 -1274.4940 -1284.6113 -204.9454 -19.0380 -27.6123 -27.6110 0 -766.766421 9.592E-9 1.078E-5 5.3975311,-5.4733762,0.0758451,-1.3350612,-5.1242746,0.9244669 C01 [X(C12H16O4)] -0.4344812 0.2779386 0.9164737 @ 0.000022625 0.000001204 -0.000009352 -0.000011275 -0.000001127 -0.000012279 -0.000010858 0.000003212 -0.000005091 -0.000006747 -0.000023929 0.000010187 0.000007315 -0.000016632 -0.000000552 -0.000023481 0.000007605 0.000012337 0.000018212 0.000004393 0.000014670 -0.000001935 -0.000027791 -0.000032913 0.000007327 0.000010938 0.000024564 0.000026450 0.000004638 0.000021359 -0.000007977 0.000011563 -0.000005355 -0.000010007 -0.000010554 -0.000014786 0.000004072 -0.000002664 0.000002253 -0.000000474 0.000010207 0.000002442 -0.000002668 0.000007135 -0.000006921 0.000003974 0.000012429 -0.000011974 -0.000004932 -0.000003062 0.000009075 -0.000008144 -0.000001853 -0.000004375 0.000003221 0.000006186 -0.000014651 -0.000000109 0.000002552 0.000008796 -0.000004532 -0.000000974 -0.000003819 0.000003614 0.000005917 0.000007979 -0.000005179 -0.000017421 0.000008703 0.000000766 -0.000003145 0.000019574 0.000001593 -0.000002643 0.000010766 -0.000001048 -0.000007076 -0.000014826 -0.000001763 -0.000003717 0.000000347 0.000000750 0.000002371 -0.000002651 0.000000189 -0.000000179 0.000003432 0.000002168 0.000013605 0.000005983 -0.000000707 0.000004778 -0.000017465 -0.000000441 0.000014036 -0.000005457 208.12599999999992 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244479 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21493.inp" -scrdir="/scratch/" chk=000244479-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 000244479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000170 0.000043 0.091859 0.030427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364217e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.8577696924 192 448 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.889643 0.000000 2.762705 7.472954 0.000000 2.336028 5.461797 3.669406 0.000000 2.483197 2.407877 5.121411 3.410105 0.000000 1.496047 3.787652 4.241892 2.782604 1.534415 0.000000 3.849980 1.464255 6.575023 4.541357 1.534286 2.534732 0.000000 2.424473 6.827848 1.454510 2.453952 4.534993 3.813711 5.995277 0.000000 1.381673 5.557407 2.535788 1.253691 3.248007 2.448407 4.609992 1.535951 0.000000 3.287012 8.166843 1.411783 4.179565 5.765776 4.584804 7.083663 2.455413 3.177015 0.000000 3.585673 8.358213 2.504539 3.894308 5.974890 4.630587 7.151655 2.899845 3.240343 1.416184 0.000000 4.272888 9.006224 2.380786 5.528805 6.659614 5.492483 7.931150 3.716976 4.454395 1.415650 2.460142 0.000000 6.204578 1.461425 8.858886 6.677787 3.744120 4.959193 2.429308 8.214978 6.879890 9.469349 9.571724 10.286921 0.000000 4.732966 9.359915 3.768023 5.106388 7.026232 5.574893 8.060743 4.313750 4.551958 2.440068 1.415458 2.824083 10.484377 0.000000 5.266365 9.934919 3.685634 6.428889 7.609480 6.301566 8.751630 4.893826 5.473974 2.440851 2.832886 1.408456 11.132835 2.441620 0.000000 5.469182 10.105504 4.235429 6.260754 7.781469 6.346208 8.818680 5.143108 5.523753 2.827445 2.459342 2.453419 11.232435 1.411675 1.417159 0.000000 2.747817 2.638225 5.149181 2.950139 1.104397 2.174577 2.159779 4.291082 3.041929 5.943524 6.111881 6.983051 4.001569 7.277544 8.014159 8.153356 0.000000 2.706129 2.612136 5.056414 4.099869 1.104607 2.174182 2.161376 4.675858 3.652879 5.819808 6.276889 6.552531 3.997815 7.353622 7.584886 7.952768 1.786229 0.000000 2.056025 4.150141 4.546509 3.753575 2.202137 1.102181 2.837247 4.448164 3.255990 4.675116 4.771953 5.343125 5.182073 5.514666 6.010409 6.095248 3.106872 2.532434 0.000000 2.125863 4.153474 4.668916 2.434929 2.195940 1.105339 2.821049 4.053127 2.556743 4.848785 4.567585 5.887550 5.168859 5.427738 6.567592 6.374358 2.529293 3.103801 1.812774 0.000000 4.159005 2.123196 6.858737 5.233117 2.195941 2.788953 1.115058 6.490958 5.142833 7.223913 7.315501 7.914477 2.703198 8.087441 8.626442 8.713723 3.097395 2.536957 2.638021 3.173017 0.000000 4.199865 2.124315 6.937410 4.394333 2.193582 2.812591 1.114446 6.223154 4.735174 7.343534 7.198916 8.296842 2.684114 8.049596 9.035069 8.930119 2.510926 3.096306 3.227878 2.644329 1.803432 0.000000 2.913770 6.745035 2.035167 2.942147 4.620427 4.250451 6.130165 1.104136 2.149122 3.324712 3.964196 4.411508 8.177697 5.369392 5.701734 6.109051 4.232901 4.605149 4.957675 4.624419 6.713996 6.459303 0.000000 3.299138 7.603551 2.134161 2.603931 5.349419 4.560584 6.739434 1.106584 2.146365 2.737004 2.784960 4.069466 8.950232 4.139371 5.084608 5.122335 5.001058 5.627836 5.237978 4.565067 7.286090 6.817762 1.793947 0.000000 3.391759 7.948486 2.803849 3.070731 5.616730 4.331063 6.761866 2.611919 2.715040 2.198512 1.094723 3.461084 9.142165 2.171981 3.927434 3.442657 5.605196 6.071200 4.687047 4.073591 7.059105 6.684213 3.700399 2.271131 0.000000 4.553083 9.082005 2.552109 6.025542 6.810802 5.819516 8.127428 4.004210 4.852629 2.165617 3.440299 1.094230 10.396528 3.918037 2.190871 3.454879 7.146210 6.527808 5.650715 6.381270 8.097456 8.622216 4.457045 4.517731 4.353480 0.000000 6.950771 2.061641 9.505962 7.382804 4.469346 5.819837 3.350115 8.832712 7.578019 10.225855 10.408608 11.040018 1.101162 11.386432 11.958199 12.127725 4.583603 4.565656 6.095353 6.093986 3.684827 3.674513 8.672338 9.584511 9.972027 11.076027 0.000000 6.475174 2.136688 9.149361 7.229215 4.121796 5.165013 2.722840 8.655967 7.317922 9.655837 9.774412 10.357420 1.111436 10.585721 11.119142 11.233512 4.628323 4.274697 5.150664 5.435335 2.519802 3.073966 8.692599 9.440163 9.440103 10.455771 1.805115 0.000000 6.485050 2.136134 9.186151 6.629741 4.107587 5.168736 2.725350 8.433572 7.018037 9.727549 9.672921 10.635027 1.111295 10.545967 11.425147 11.391341 4.239426 4.611996 5.472054 5.139699 3.110197 2.501982 8.470296 9.060548 9.148619 10.847619 1.805118 1.806344 0.000000 5.315434 9.712258 4.665794 5.343883 7.452282 5.972664 8.366341 4.971042 5.029728 3.430000 2.170375 3.919954 10.756662 1.095888 3.437775 2.178018 7.668226 7.913472 5.948647 5.628330 8.408839 8.212175 6.057946 4.647497 2.482817 5.013842 11.698086 10.868118 10.708535 0.000000 6.144912 10.681744 4.548081 7.465314 8.411242 7.144788 9.523137 5.850859 6.462823 3.431567 3.928573 2.167812 11.860958 3.436867 1.095700 2.183026 8.881087 8.293925 6.750231 7.485350 9.314467 9.870626 6.577615 6.093761 5.023134 2.521106 12.674073 11.779032 12.209946 4.347281 0.000000 6.450386 10.960741 5.330019 7.204400 8.684658 7.212978 9.630765 6.217212 6.535494 3.922410 3.450665 3.445416 12.025021 2.179899 2.185307 1.094965 9.101461 8.883776 6.882823 7.180374 9.456390 9.697525 7.196265 6.147339 4.342991 4.363538 12.955498 11.968919 12.151843 2.513259 2.519712 0.000000 C12H16O4 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,15,5,11,12,7,6,8,10,9,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.1/rA:32OOOO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s3;s1s4s8;s3;s10;s10;s2;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1679287 0.1751445 0.1687644 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7031 LenP2D= 22669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.87D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -766.483188162872 -766.430663201170 0.052524961702 -766.626364570091 -0.195701368920 -766.664626524547 -0.038261954457 -766.760720756743 -0.096094232196 -766.765692854312 -0.004972097569 -766.766100157118 -0.000407302805 -766.766232599114 -0.000132441996 -766.766240214395 -0.000007615282 -766.766346454187 -0.000106239792 -766.766346208050 0.000000246137 -766.766346612646 -0.000000404595 -766.766346630331 -0.000000017685 -766.766346657458 -0.000000027127 -766.766346659492 -0.000000002034 -766.766346659590 -0.000000000099 -766.766346659592 -0.000000000001 -766.766346660 17 7.631033200741e+02 -3.875164035642e+03 1.303436599216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256604. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.30D+02 7.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 8.31D+01 1.43D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.57D-01 7.82D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.26D-04 9.12D-04. 57 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 2.13D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 3.14D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 7.08D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.438 24.014 124.853 0.385 0.572 129.330 223.415 63.139 223.931 3.842 8.799 271.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.800S 2018-01-24T12:26:31.000+01:00 -18.81662 -18.79871 -18.77208 -18.76467 -10.03988 -9.97607 -9.96651 -9.96379 -9.95083 -9.93799 -9.90994 -9.90864 -9.90846 -9.90447 -9.90359 -9.90228 -1.02109 -0.97505 -0.94228 -0.93380 -0.77543 -0.73185 -0.70230 -0.67816 -0.66273 -0.64177 -0.59891 -0.55548 -0.54988 -0.54331 -0.51320 -0.49423 -0.45953 -0.44730 -0.44084 -0.43288 -0.42918 -0.41765 -0.41040 -0.40076 -0.39552 -0.38947 -0.37647 -0.37122 -0.36631 -0.34493 -0.34047 -0.33488 -0.32578 -0.31646 -0.31081 -0.29995 -0.29043 -0.28116 -0.26984 -0.26397 -0.23861 -0.22794 -0.20689 -0.19655 -0.06075 -0.03785 -0.02763 0.02536 0.04720 0.05658 0.08090 0.09396 0.09859 0.10111 0.10359 0.11597 0.12998 0.13512 0.13758 0.14164 0.14672 0.15575 0.15638 0.15917 0.16254 0.16968 0.17368 0.18191 0.18589 0.19497 0.19994 0.21582 0.22206 0.22512 0.23876 0.23975 0.24257 0.25404 0.26326 0.27191 0.28031 0.28812 0.29133 0.30669 0.30991 0.31305 0.33022 0.33190 0.33789 0.34227 0.34667 0.35867 0.36297 0.36995 0.37421 0.38883 0.39399 0.40060 0.40926 0.41223 0.42086 0.43370 0.44053 0.45511 0.46872 0.47283 0.47708 0.49042 0.49670 0.51407 0.54309 0.60167 0.60419 0.62058 0.63440 0.64221 0.66340 0.69187 0.71465 0.72169 0.75537 0.79897 0.81271 0.83437 0.84311 0.86035 0.86939 0.88041 0.88670 0.90608 0.91239 0.92289 0.93684 0.95992 0.96194 0.98146 0.99740 1.00191 1.02003 1.04539 1.05853 1.06369 1.07052 1.09947 1.11593 1.12897 1.16031 1.17765 1.18944 1.19993 1.22421 1.25521 1.29450 1.31685 1.36015 1.49231 1.67341 1.70773 1.73159 1.81176 22.26905 22.38484 22.46277 22.51748 22.52688 22.55310 22.55848 22.56633 22.62901 22.64068 22.67053 22.76957 41.50372 41.52007 41.53099 41.56270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O C 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 -0.225856 -0.268636 -0.252809 -0.241643 -0.385826 -0.290714 -0.260995 -0.429528 0.246738 0.388421 -0.344344 -0.378538 -0.498483 -0.230749 -0.194057 -0.257848 0.243812 0.233180 0.227699 0.227269 0.184328 0.191180 0.259732 0.235919 0.247985 0.252196 0.236077 0.200594 0.202635 0.225562 0.228241 0.228456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.225856 -0.268636 -0.252809 -0.241643 0.091167 0.164254 0.114513 0.066123 0.246738 0.388421 -0.096359 -0.126341 0.140823 -0.005187 0.034184 -0.029392 0.00000 4.31254916e-01 -8.78883716e-01 3.84326447e-01 1.65438072e+02 2.40142303e+01 1.24852809e+02 3.84718149e-01 5.71550638e-01 1.29330464e+02 -16.5792 -8.2458 -5.6280 0.0003 0.0005 0.0007 10.5015 22.3949 33.1406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8362 22.3113 33.1196 46.7405 53.8131 68.6485 86.6512 117.2735 139.5307 159.4986 226.3888 240.2109 244.3718 278.1170 332.0506 343.8390 386.0448 410.9669 484.4039 492.4363 503.6231 551.8017 559.8138 611.2846 677.5472 693.3743 755.6898 758.3751 770.1739 796.6148 824.9119 878.7513 888.8821 892.0674 954.2170 962.3500 982.2337 983.2756 1003.5423 1009.1412 1025.8722 1053.0446 1068.8155 1083.5187 1085.6143 1109.8836 1143.3952 1159.2509 1166.1766 1178.9615 1184.6452 1196.3958 1220.4948 1249.1380 1271.7511 1285.6622 1288.0729 1314.4282 1344.1246 1374.4858 1388.2973 1390.4062 1439.3947 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