Gaussian 09 GINC-KIMIK2020 CBGUSER 000284145 EM64L-G09RevD.01 30-Mar-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:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11088.inp" -scrdir="/scratch/" chk=000284145.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 000284145 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 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 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 10 24 11 25 10 11 6 7 10 11 8 9 17 8 18 19 20 21 12 13 14 22 15 23 16 26 16 27 28 1.3762 0.9986 1.3724 0.9985 1.2056 1.206 1.5787 1.5581 1.5119 1.5169 1.5521 1.4998 1.1149 1.5403 1.1013 1.0977 1.0967 1.0972 1.404 1.4035 1.3976 1.0898 1.3968 1.0913 1.3982 1.0891 1.3986 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 6 6 7 7 10 5 5 5 8 8 9 5 5 5 8 8 18 6 6 6 7 7 20 6 6 12 1 1 3 2 2 4 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 2 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 14 14 14 15 15 15 16 16 16 24 25 7 10 11 10 11 11 8 9 17 9 17 17 8 18 19 18 19 19 7 20 21 20 21 21 12 13 13 3 5 5 4 5 5 14 22 22 15 23 23 16 26 26 16 27 27 15 28 28 111.8773 112.3119 89.0204 114.8371 115.1028 116.7094 111.7303 108.5768 89.5584 116.5062 110.4129 117.0173 111.8847 110.0668 90.7574 113.5358 114.3789 114.7219 115.5699 107.4461 90.6519 113.9678 115.0485 114.8449 114.7768 107.1971 118.9899 121.6396 119.3695 119.895 111.1622 128.9424 120.2811 111.3015 128.3965 120.2123 120.151 119.635 120.2562 119.8822 119.8559 120.1822 119.8151 120.0024 120.1764 119.864 119.9595 119.7997 120.0918 120.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 24 24 25 25 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 9 9 9 17 17 17 5 5 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 13 13 6 6 12 12 9 9 22 22 9 9 23 23 12 12 26 26 13 13 27 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 5 4 5 8 9 17 8 9 17 8 9 17 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 2 4 2 4 2 4 7 20 21 7 20 21 7 20 21 12 13 12 13 12 13 6 20 21 6 20 21 6 20 21 14 22 14 22 15 23 15 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 0.9788 -179.2297 -3.4824 178.0455 -0.8154 119.4355 -114.0726 -119.9875 0.2634 126.7553 112.8193 -126.9297 -0.4378 0.8217 -116.692 119.5003 118.3172 0.8035 -123.0042 -115.9188 126.5675 2.7598 90.3735 -89.8589 -11.8542 167.9134 -139.18 40.5875 22.7832 -155.5333 122.3618 -55.9547 -107.5178 74.1657 0.8248 -116.8789 118.7253 -118.9803 123.316 -1.0797 112.7123 -4.9914 -129.3872 114.3925 -65.9746 -141.4474 38.1855 -12.2713 167.3616 -0.8358 116.0974 -118.9734 115.6349 -127.4319 -2.5028 -118.4781 -1.5449 123.3842 179.1037 -1.3789 -0.5378 178.9797 -178.9476 1.9178 0.684 -178.4507 0.0134 179.8316 -179.5065 0.3116 -0.3063 179.7961 178.8286 -1.069 0.3692 -179.8819 -179.4486 0.3003 -0.2231 -179.9719 179.6744 -0.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6800 LenP2D= 23299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.66D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00224 0.00341 0.00537 0.01605 0.01977 0.02043 0.02078 0.02102 0.02108 0.02113 0.02118 0.02125 0.02152 0.02192 0.02388 0.02546 0.03477 0.03828 0.04187 0.04729 0.04741 0.04889 0.04993 0.05181 0.05701 0.05918 0.06605 0.07200 0.07826 0.08598 0.09993 0.12499 0.14912 0.15968 0.16001 0.16015 0.16020 0.16149 0.16182 0.19066 0.21758 0.22008 0.22747 0.23971 0.24377 0.24990 0.25343 0.25724 0.26190 0.27436 0.28154 0.29238 0.30425 0.31791 0.32277 0.33514 0.33802 0.33943 0.34165 0.34511 0.34925 0.34960 0.35006 0.35082 0.37070 0.41659 0.42178 0.44312 0.45389 0.45904 0.46080 0.47155 0.47929 0.48719 0.49978 0.83751 1.00399 RFO step: Lambda=-9.39618206D-08. 1 2 0.00107051 0.00000068 0.00000060 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.64344 1.88055 2.64236 1.88150 2.36096 2.35885 3.04688 2.97777 2.87739 2.87692 2.95959 2.87000 2.09273 2.95074 2.07646 2.08229 2.08124 2.08106 2.68481 2.67858 2.66789 2.06980 2.67169 2.07062 2.67356 2.07113 2.67047 2.07122 2.07084 1.90289 1.90819 1.53132 1.98205 2.03620 1.99862 1.99648 1.90047 1.55016 2.10247 1.85315 2.10325 1.92093 1.90082 1.57629 2.01410 1.92804 2.03277 1.98842 1.90615 1.56898 2.02949 1.95101 2.03704 1.94254 1.91410 2.10497 2.10477 2.07259 2.13227 1.94250 2.20839 2.13308 1.95517 2.19454 2.10329 2.08281 2.09708 2.10718 2.09131 2.08470 2.10102 2.08787 2.09430 2.09754 2.09053 2.09511 2.08470 2.09949 2.09899 0.06294 -3.07163 -0.08484 3.08549 0.23392 2.41969 -1.69579 -1.78775 0.39801 2.56572 2.26323 -1.83419 0.33352 -0.23459 -2.32440 1.78623 1.77151 -0.31830 -2.49086 -2.30061 1.89277 -0.27980 1.04103 -2.09316 -0.68189 2.46710 -2.94160 0.20739 0.85024 -2.26140 2.60121 -0.51043 -1.42109 1.75046 -0.23592 -2.33085 1.73600 -2.42104 1.76722 -0.44912 1.62820 -0.46673 -2.68307 0.90542 -2.28114 2.80065 -0.38591 -1.23956 1.85706 0.24145 2.32983 -1.73826 2.31506 -1.87975 0.33535 -1.72457 0.36380 2.57890 3.10670 -0.02910 0.00926 -3.12655 -3.09913 0.04052 -0.00168 3.13798 -0.00962 3.13498 3.12613 -0.01245 -0.00560 3.13792 3.13792 -0.00174 0.00225 -3.13797 3.14082 0.00060 0.00532 -3.13765 -3.13821 0.00201 -0.00007 0.00000 -0.00003 0.00000 0.00005 -0.00003 -0.00008 0.00005 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00011 -0.00002 0.00006 -0.00003 -0.00031 0.00000 0.00006 0.00010 0.00004 -0.00002 0.00003 0.00009 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00016 0.00008 0.00018 0.00011 -0.00018 -0.00002 -0.00013 0.00006 0.00010 0.00003 -0.00021 -0.00001 0.00005 -0.00006 0.00006 -0.00001 0.00002 -0.00013 0.00008 -0.00007 0.00013 -0.00010 -0.00003 -0.00003 0.00007 0.00007 -0.00008 0.00001 0.00003 -0.00003 0.00000 0.00008 -0.00009 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00005 -0.00012 0.00006 0.00003 -0.00002 -0.00019 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0.00051 0.00081 0.00073 0.00066 0.00096 0.00088 -0.00123 -0.00074 -0.00123 -0.00074 -0.00138 -0.00089 -0.00048 -0.00073 -0.00076 -0.00072 -0.00097 -0.00099 -0.00067 -0.00092 -0.00095 0.00031 0.00042 -0.00017 -0.00006 -0.00036 -0.00016 0.00013 0.00033 0.00008 0.00012 -0.00003 0.00001 0.00000 0.00002 -0.00019 -0.00018 0.00005 -0.00009 0.00002 -0.00012 -0.00009 0.00004 -0.00011 0.00003 2.64321 1.88055 2.64216 1.88148 2.36108 2.35881 3.04631 2.97791 2.87737 2.87715 2.95975 2.87002 2.09272 2.95090 2.07645 2.08225 2.08126 2.08107 2.68477 2.67857 2.66792 2.06980 2.67167 2.07062 2.67356 2.07113 2.67049 2.07122 2.07084 1.90316 1.90846 1.53151 1.98244 2.03632 1.99827 1.99648 1.90019 1.55031 2.10235 1.85333 2.10311 1.92092 1.90081 1.57620 2.01400 1.92823 2.03251 1.98854 1.90627 1.56893 2.02935 1.95125 2.03684 1.94272 1.91408 2.10508 2.10472 2.07255 2.13239 1.94255 2.20823 2.13314 1.95512 2.19453 2.10333 2.08273 2.09711 2.10721 2.09123 2.08475 2.10100 2.08785 2.09432 2.09755 2.09057 2.09506 2.08468 2.09957 2.09894 0.06288 -3.07203 -0.08477 3.08524 0.23351 2.41917 -1.69625 -1.78794 0.39772 2.56549 2.26295 -1.83458 0.33319 -0.23418 -2.32362 1.78676 1.77239 -0.31705 -2.48985 -2.30044 1.89331 -0.27950 1.03924 -2.09531 -0.68395 2.46469 -2.94313 0.20551 0.85114 -2.26084 2.60243 -0.50955 -1.42059 1.75062 -0.23550 -2.33013 1.73663 -2.42052 1.76803 -0.44839 1.62886 -0.46577 -2.68219 0.90418 -2.28188 2.79942 -0.38665 -1.24095 1.85617 0.24097 2.32910 -1.73902 2.31434 -1.88072 0.33436 -1.72525 0.36288 2.57795 3.10701 -0.02868 0.00908 -3.12661 -3.09948 0.04037 -0.00155 3.13830 -0.00954 3.13509 3.12610 -0.01245 -0.00560 3.13793 3.13773 -0.00192 0.00230 -3.13806 3.14084 0.00048 0.00522 -3.13761 -3.13832 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.004253 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 10 24 11 25 10 11 6 7 10 11 8 9 17 8 18 19 20 21 12 13 14 22 15 23 16 26 16 27 28 1.3989 0.9951 1.3983 0.9956 1.2494 1.2482 1.6123 1.5758 1.5227 1.5224 1.5661 1.5187 1.1074 1.5615 1.0988 1.1019 1.1013 1.1013 1.4207 1.4174 1.4118 1.0953 1.4138 1.0957 1.4148 1.096 1.4132 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 6 6 7 7 10 5 5 5 8 8 9 5 5 5 8 8 18 6 6 6 7 7 20 6 6 12 1 1 3 2 2 4 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 2 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 14 14 14 15 15 15 16 16 16 24 25 7 10 11 10 11 11 8 9 17 9 17 17 8 18 19 18 19 19 7 20 21 20 21 21 12 13 13 3 5 5 4 5 5 14 22 22 15 23 23 16 26 26 16 27 27 15 28 28 109.0278 109.3311 87.7381 113.563 116.6654 114.5124 114.3898 108.8886 88.8175 120.4628 106.1774 120.5074 110.0615 108.9089 90.3146 115.3992 110.4688 116.469 113.9283 109.2142 89.8962 116.2814 111.7844 116.7135 111.2993 109.6697 120.6061 120.5944 118.7506 122.1701 111.2973 126.5312 122.2162 112.0228 125.7381 120.5094 119.336 120.1538 120.7326 119.823 119.4443 120.3796 119.6259 119.9943 120.1802 119.7786 120.041 119.4447 120.2922 120.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 24 24 25 25 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 9 9 9 17 17 17 5 5 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 13 13 6 6 12 12 9 9 22 22 9 9 23 23 12 12 26 26 13 13 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 5 4 5 8 9 17 8 9 17 8 9 17 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 2 4 2 4 2 4 7 20 21 7 20 21 7 20 21 12 13 12 13 12 13 6 20 21 6 20 21 6 20 21 14 22 14 22 15 23 15 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 3.6062 -175.9912 -4.8612 176.7854 13.4028 138.638 -97.1615 -102.4307 22.8045 147.005 129.6736 -105.0913 19.1092 -13.4411 -133.1781 102.3432 101.5001 -18.237 -142.7156 -131.8154 108.4475 -16.0312 59.6467 -119.9292 -39.0696 141.3545 -168.5413 11.8828 48.7151 -129.5686 149.0385 -29.2452 -81.4223 100.294 -13.5172 -133.5477 99.4654 -138.7152 101.2543 -25.7326 93.289 -26.7415 -153.7285 51.8765 -130.6998 160.4652 -22.1111 -71.0217 106.402 13.8343 133.4893 -99.5949 132.6433 -107.7017 19.214 -98.8107 20.8443 147.76 178.0009 -1.6674 0.5304 -179.1379 -177.567 2.3219 -0.0962 179.7927 -0.5513 179.6209 179.1142 -0.7135 -0.3209 179.7894 179.7897 -0.1 0.1286 -179.7927 179.9558 0.0345 0.3046 -179.7741 -179.806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576274 0.000000 2.236374 3.501979 0.000000 4.053875 2.237654 3.486996 0.000000 2.383680 2.386789 2.455720 2.455200 0.000000 3.295807 2.741953 3.395067 3.743747 1.578732 0.000000 2.725167 3.525711 3.766873 3.088370 1.558065 2.199058 0.000000 3.547594 3.756367 4.426390 4.154022 2.205345 1.552070 1.540303 0.000000 3.390714 3.779449 3.408773 4.926346 2.618229 1.499771 3.349322 2.602506 0.000000 1.376205 3.320695 1.205618 3.123666 1.511864 2.604468 2.613582 3.356759 2.883278 0.000000 3.566118 1.372358 2.911575 1.206048 1.516882 2.612516 2.545298 3.291595 3.776876 2.459239 0.000000 4.548911 4.038480 3.976007 5.642195 3.641305 2.502281 4.604583 3.794790 1.403960 3.826714 4.451864 0.000000 3.026493 4.962944 3.696741 5.700172 3.270476 2.535217 3.666668 3.064639 1.403458 3.098581 4.670199 2.423535 0.000000 5.247233 5.347655 4.697969 6.892478 4.840442 3.792090 5.769332 4.951876 2.428776 4.716539 5.729372 1.397555 2.795594 0.000000 4.003702 6.075320 4.466465 6.940547 4.568822 3.813404 5.053372 4.417096 2.428238 4.150007 5.900828 2.795917 1.396820 2.419656 0.000000 5.024689 6.240066 4.918309 7.465478 5.222780 4.306424 5.957463 5.205823 2.807000 4.855948 6.354047 2.423438 2.423035 1.398227 1.398579 0.000000 4.291724 2.226443 3.967848 3.784305 2.227797 1.114863 2.934909 2.223011 2.153983 3.385779 2.631737 2.580520 3.438419 3.972016 4.574582 4.788882 0.000000 2.246451 4.464149 3.890268 3.731581 2.238491 2.971066 1.101306 2.237025 3.779916 2.699033 3.354256 5.135968 3.689132 6.137877 4.992414 6.081820 3.880008 0.000000 3.585577 3.629120 4.461299 2.792613 2.245997 2.997113 1.097723 2.244347 4.319317 3.396263 2.605752 5.483664 4.749822 6.724479 6.141327 7.006113 3.445335 1.772784 0.000000 4.597639 3.956749 5.334832 4.476431 2.978037 2.234827 2.234877 1.096662 3.381773 4.310939 3.692343 4.359665 4.004579 5.568696 5.294291 5.961768 2.414959 3.043202 2.475020 0.000000 3.671620 4.767103 4.905960 5.128310 3.001091 2.248294 2.234496 1.097219 2.719587 3.818826 4.277150 3.974488 2.714615 4.904509 3.953247 4.897819 3.046121 2.461103 3.029663 1.765808 0.000000 5.172029 3.539581 4.288505 5.451850 3.814909 2.703711 4.879954 4.089393 2.166959 4.227022 4.269390 1.089781 3.414147 2.155684 3.885634 3.407956 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4.572202 0.000000 5.281115 0.995647 3.752009 2.397648 3.287305 3.942404 4.516644 5.131467 4.580602 3.928668 1.966772 4.175166 5.987987 5.351756 6.861584 6.598730 3.561271 5.272543 4.430934 5.687516 5.940950 3.194720 6.561973 5.830227 0.000000 5.333738 4.839732 4.841424 6.911438 5.305174 4.725914 6.635457 6.084232 3.448633 4.948681 5.702037 2.173507 3.915393 1.095997 3.437050 2.180177 5.002215 7.231000 7.351842 6.774929 6.111579 2.503799 5.011091 5.363450 5.482616 0.000000 5.384649 6.992277 6.632996 8.333526 5.988031 4.726403 6.415092 5.106360 3.450130 5.925670 7.161235 3.919501 2.177002 3.437666 1.096042 2.179244 5.268300 6.857486 7.264314 5.414247 4.598808 5.014710 2.496783 5.615146 7.928534 4.346172 0.000000 5.956222 6.717332 6.383923 8.538206 6.454375 5.462540 7.399776 6.410612 3.944431 6.126590 7.291575 3.445884 3.444553 2.183243 2.181458 1.095840 5.892424 7.907050 8.239697 6.938192 6.113220 4.350718 4.343809 5.959509 7.519550 2.515448 2.514127 0.000000 0.8957716 0.3951519 0.3644884 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6789 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.88D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.034914200286 -763.983970974531 0.050943225755 -764.269473503325 -0.285502528794 -764.245982109983 0.023491393343 -764.364642104945 -0.118659994962 -764.393992531489 -0.029350426545 -764.394257963517 -0.000265432028 -764.394388642717 -0.000130679199 -764.394401249061 -0.000012606345 -764.394399313455 0.000001935607 -764.394398864256 0.000000449199 -764.394399826958 -0.000000962702 -764.394399936561 -0.000000109603 -764.394400001803 -0.000000065242 -764.394400005424 -0.000000003620 -764.394400005489 -0.000000000065 -764.394400005499 -0.000000000009 -764.394400005483 0.000000000015 -764.394400005 18 7.617313804966e+02 -4.026118485200e+03 1.380624749725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61050303e-01 -1.76838898e-01 6.48948066e-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 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 0.000464533 -0.029828048 0.004830468 0.015692591 0.027247207 0.003059630 0.008188680 0.043252976 -0.054735027 -0.065246238 -0.018351408 -0.015627561 -0.011344199 -0.000084621 -0.000822422 0.008095406 0.013361928 0.008345878 -0.012348153 -0.013808335 0.002361593 0.002978686 -0.003701478 0.010347407 -0.005094532 0.007919199 0.005076872 -0.010048476 -0.025440486 0.036722070 0.046388962 0.008588615 0.008629543 0.000312442 0.004519989 -0.000368322 -0.002551570 -0.007572672 0.001567099 0.005917535 0.008626257 -0.002514870 0.002247905 -0.008979995 -0.001291338 0.009852082 -0.001480911 -0.004203702 0.001395713 -0.009034786 -0.005482477 0.000660592 0.002068184 -0.000262680 -0.002891358 0.002285005 0.000375241 -0.001544371 0.002871536 0.002850011 0.002284723 -0.001920334 -0.000456028 -0.002522334 0.003463445 0.001344734 -0.000094534 -0.002205195 0.001688937 -0.000342917 0.006063503 0.002390313 0.000082817 -0.006060724 -0.000246812 0.003027368 0.003532070 -0.000928510 0.001736078 -0.004631449 -0.000807172 0.004702569 -0.000699471 -0.001842877 0.065246238 0.014583042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.411335889245 -764.411445395187 -0.000109505943 -764.411445320480 0.000000074707 -764.411400078421 0.000045242059 -764.411397064514 0.000003013907 -764.411400711703 -0.000003647189 -764.411400695504 0.000000016199 -764.411400738929 -0.000000043425 -764.411400739133 -0.000000000203 -764.411400739268 -0.000000000136 -764.411400739278 -0.000000000009 -764.411400739 11 7.608249389714e+02 -3.998128611157e+03 1.367166353793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821668 -18.820514 -18.778577 -18.777075 -10.050858 -10.048902 -9.956577 -9.933829 -9.917108 -9.913591 -9.906819 -9.905503 -9.905403 -9.904967 -9.904562 -9.899556 -1.031324 -1.025402 -0.948292 -0.947786 -0.806124 -0.771973 -0.692448 -0.677223 -0.670430 -0.615676 -0.605392 -0.562307 -0.542149 -0.534192 -0.514236 -0.475117 -0.471512 -0.443091 -0.431510 -0.422292 -0.411890 -0.406923 -0.399192 -0.393708 -0.390640 -0.372879 -0.361409 -0.359204 -0.348813 -0.331338 -0.326284 -0.316190 -0.306558 -0.300591 -0.294335 -0.288895 -0.284520 -0.281845 -0.243062 -0.240562 -0.225266 -0.218244 -0.071554 -0.064012 -0.037896 -0.035946 0.024059 0.034202 0.065277 0.072102 0.083451 0.097495 0.102950 0.109136 0.132226 0.136242 0.142477 0.149431 0.152978 0.158214 0.168124 0.171206 0.180108 0.187320 0.210120 0.216808 0.220970 0.223872 0.229249 0.238188 0.250804 0.255938 0.274739 0.279798 0.286590 0.296053 0.307027 0.315155 0.317642 0.330283 0.344584 0.349731 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85936 0.95330 0.89200 1.24258 1.07024 1.13465 0.48256 0.29989 0.34567 1.13236 0.85937 0.95351 0.88989 1.18681 1.00116 1.25795 0.41552 0.21595 0.50154 1.13255 0.85911 0.97904 0.85113 1.03288 1.21453 1.12517 0.37263 0.38849 0.25665 1.13255 0.85913 0.97910 0.85370 1.05731 1.29865 1.01550 0.21468 0.43690 0.36715 1.17433 0.81383 0.72926 0.55963 0.87724 0.86200 0.86315 0.02183 0.01713 -0.09633 1.17438 0.81393 0.72701 0.65121 0.84088 0.90628 0.85023 0.04692 0.13883 0.12418 1.17431 0.81418 0.72661 0.66526 0.89207 0.88921 0.86543 0.11310 0.20415 0.15527 1.17429 0.81423 0.72490 0.64085 0.84505 0.88875 0.92240 0.10271 0.10493 0.27408 1.17440 0.81391 0.75550 0.42809 0.88274 0.86729 0.83488 -0.09723 -0.10269 0.01492 1.17466 0.81381 0.80977 0.24113 0.72508 0.78471 0.91676 0.18260 0.09520 0.12320 1.17467 0.81381 0.80917 0.25927 0.84321 0.86839 0.71369 0.08812 0.13778 0.19339 1.17437 0.81401 0.75107 0.56946 0.91781 0.87216 0.82865 0.09730 0.21851 0.15884 1.17438 0.81402 0.75043 0.56526 0.90241 0.86876 0.84210 0.07232 0.20815 0.23049 1.17442 0.81412 0.75481 0.52869 0.90078 0.86523 0.83768 0.00189 0.14480 0.21098 1.17442 0.81412 0.75445 0.52623 0.90737 0.86705 0.82918 0.08754 0.14912 0.12539 1.17442 0.81417 0.75480 0.53575 0.91828 0.85389 0.83075 0.14491 0.07298 0.14550 0.51179 0.22328 0.51392 0.23170 0.51089 0.24430 0.51650 0.24542 0.51203 0.24464 0.51200 0.20105 0.51767 0.24697 0.47082 0.14084 0.47049 0.13980 0.51620 0.25665 0.51632 0.25913 0.51602 0.25591 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 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 -0.412590 -0.414065 -0.212172 -0.214680 0.177935 -0.273854 -0.499589 -0.492217 0.428203 0.133070 0.098504 -0.402183 -0.428314 -0.233380 -0.234886 -0.245440 0.264931 0.254386 0.244808 0.238084 0.243328 0.286946 0.235357 0.388342 0.389713 0.227146 0.224553 0.228063 0.00000 7.25124336e-01 -4.11155517e-01 4.58486955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8431 -1.0451 1.1654 2.4181 -99.8520 -81.7459 -91.6688 0.8804 -4.4105 1.0150 -8.7631 9.3430 -0.5799 0.8804 -4.4105 1.0150 82.8513 17.2539 -11.5641 -9.0640 -31.0006 -18.4030 4.4809 -20.7954 -20.0361 -10.3748 -2796.2669 -714.6729 -759.6755 210.3308 13.8617 79.0288 73.9098 17.2933 110.2048 -585.4437 -588.3630 -237.7916 -16.1267 35.4319 68.5520 0 -764.4114007 7.841E-9 3.214E-5 -6.5151407,6.9463088,-0.4311682,0.6545868,-3.2790993,0.7546586 C01 [X(C12H12O4)] 0.7251243 -0.4111555 0.458487 @ -0.000009357 0.000090083 -0.000018860 -0.000040613 -0.000013229 -0.000016366 -0.000020911 0.000054056 -0.000022949 0.000029639 -0.000000476 -0.000025029 0.000139280 0.000022675 0.000013968 -0.000077682 0.000013256 -0.000006989 -0.000064128 0.000018342 0.000044460 0.000012542 -0.000046354 -0.000043084 -0.000000770 0.000034670 -0.000002321 0.000026992 -0.000137704 0.000070449 -0.000000535 0.000054595 0.000010256 -0.000000328 -0.000022498 -0.000013798 0.000006414 0.000011728 -0.000012980 -0.000003762 -0.000010720 -0.000004163 -0.000005907 -0.000015056 0.000004886 0.000015383 -0.000005887 -0.000000512 0.000006503 -0.000006982 -0.000004375 0.000009204 0.000000741 -0.000000101 -0.000004472 -0.000007535 -0.000010572 -0.000002034 0.000019825 0.000010396 -0.000006932 -0.000009320 0.000025393 -0.000002507 -0.000005226 -0.000003301 -0.000016351 -0.000004484 0.000000722 -0.000004494 -0.000018550 0.000012427 0.000011418 0.000008872 -0.000009141 0.000003569 -0.000004593 -0.000000819 -0.000001845 -0.000006569 0.000001913 0.000001682 -0.000013660 0.000000490 208.12599999999992 AuxInfo=1/0/N:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000284145 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000284145-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 000284145 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 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 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 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 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| 0.000233 0.000063 0.032032 0.011120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.536668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.7259137658 184 432 184 58 58 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 28 28 28 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 0 208.12599999999992 AuxInfo=1/0/N:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.405759 0.000000 2.319213 3.119285 0.000000 4.511137 2.318253 3.558369 0.000000 2.412982 2.422669 2.478743 2.468952 0.000000 3.015490 2.994374 3.625718 3.716653 1.612340 0.000000 2.838879 3.769142 3.720064 2.995222 1.575766 2.209554 0.000000 3.069383 4.251690 4.396854 4.197665 2.224463 1.566147 1.561465 0.000000 3.196313 3.611006 3.824138 4.918900 2.718291 1.518738 3.559481 2.678496 0.000000 1.398851 3.106203 1.249367 3.339986 1.522650 2.623153 2.606229 3.182928 3.039606 0.000000 3.717751 1.398276 2.804582 1.248248 1.522400 2.668429 2.604225 3.484955 3.726860 2.477303 0.000000 3.729986 3.304542 3.583900 5.119161 3.269403 2.553864 4.514994 3.956036 1.420743 3.262659 3.871299 0.000000 3.760131 5.021729 4.931603 6.192796 3.870461 2.550884 4.326879 3.077558 1.417446 4.067896 5.050014 2.442325 0.000000 4.624179 4.569243 4.542831 6.488618 4.626909 3.852049 5.822061 5.122826 2.459318 4.383308 5.244920 1.411787 2.819412 0.000000 4.656768 5.932589 5.673228 7.368274 5.073922 3.852991 5.681961 4.483186 2.460930 5.018127 6.169442 2.823479 1.413799 2.442189 0.000000 5.034080 5.752270 5.511696 7.500014 5.386887 4.366752 6.320141 5.343248 2.848592 5.153308 6.255811 2.452556 2.450433 1.414789 1.413153 0.000000 4.066490 2.741051 4.307057 3.606735 2.195674 1.107426 2.735442 2.206604 2.150125 3.459469 2.651222 2.919696 3.172253 4.215547 4.394821 4.820354 0.000000 2.629309 4.559451 3.798187 3.516647 2.275032 3.115028 1.098814 2.274872 4.270063 2.732847 3.307313 5.200102 4.900436 6.428683 6.194586 6.862865 3.790901 0.000000 3.896136 3.859812 4.428412 2.642858 2.216216 2.823602 1.101902 2.246792 4.312211 3.461751 2.635081 5.212870 5.139858 6.578231 6.523927 7.146747 2.945490 1.794023 0.000000 4.156341 4.879173 5.447669 4.747378 3.138417 2.278872 2.279751 1.101347 3.342318 4.254496 4.163457 4.666929 3.527974 5.785311 4.915037 5.894495 2.478974 3.001259 2.529358 0.000000 2.700560 5.009763 4.526491 5.022582 2.820658 2.223896 2.213630 1.101252 2.808322 3.291094 4.266067 4.128057 2.809345 5.102530 4.114994 5.104832 3.095198 2.474432 3.100933 1.800615 0.000000 3.907340 2.405508 3.115435 4.428924 3.027324 2.753426 4.481828 4.268846 2.177832 3.059026 3.215183 1.095289 3.434238 2.178600 3.918707 3.444864 2.932483 5.195216 5.050333 5.013375 4.626123 0.000000 3.956680 5.593480 5.487279 6.427042 4.104493 2.758875 4.146564 2.701134 2.180497 4.456893 5.395602 3.438501 1.095723 3.915100 2.173126 3.438727 3.379463 4.653525 4.925074 2.936141 2.273042 4.343632 0.000000 0.995145 4.999840 2.392176 5.205537 3.277514 3.896372 3.805385 4.038908 3.816365 1.963362 4.432611 4.106058 4.279743 4.772839 4.932088 5.155547 4.941729 3.486334 4.841151 5.117537 3.567321 4.284331 4.572201 0.000000 5.281116 0.995647 3.752009 2.397648 3.287305 3.942404 4.516644 5.131467 4.580602 3.928668 1.966772 4.175165 5.987987 5.351756 6.861583 6.598730 3.561271 5.272543 4.430935 5.687515 5.940951 3.194720 6.561973 5.830226 0.000000 5.333738 4.839732 4.841424 6.911438 5.305174 4.725914 6.635457 6.084233 3.448633 4.948682 5.702037 2.173507 3.915393 1.095997 3.437050 2.180177 5.002214 7.231001 7.351841 6.774929 6.111579 2.503798 5.011090 5.363450 5.482616 0.000000 5.384648 6.992276 6.632996 8.333526 5.988031 4.726403 6.415092 5.106360 3.450130 5.925670 7.161235 3.919501 2.177001 3.437666 1.096042 2.179244 5.268299 6.857487 7.264314 5.414247 4.598808 5.014710 2.496783 5.615146 7.928533 4.346172 0.000000 5.956222 6.717331 6.383923 8.538205 6.454375 5.462540 7.399775 6.410612 3.944431 6.126590 7.291575 3.445884 3.444553 2.183243 2.181457 1.095840 5.892423 7.907050 8.239697 6.938191 6.113219 4.350718 4.343809 5.959508 7.519550 2.515448 2.514127 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,14,15,12,13,8,7,9,6,10,11,5,1,3,2,4/E:(2,3)(4,5)(10,11)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28OOO1O1CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s1s3s5;s2s4s5;s9;s9;s12;s13;s14s15;s6;s7;s7;s8;s8;s12;s13;s1;s2;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8957715 0.3951519 0.3644884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6789 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.88D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.056875582683 -763.945748386288 0.111127196395 -764.256918753465 -0.311170367177 -764.248580192048 0.008338561416 -764.363911679350 -0.115331487302 -764.410973377681 -0.047061698331 -764.411164776067 -0.000191398386 -764.411371151521 -0.000206375454 -764.411395277283 -0.000024125761 -764.411398004228 -0.000002726946 -764.411387836899 0.000010167329 -764.411388072035 -0.000000235136 -764.411387970919 0.000000101116 -764.411388144573 -0.000000173654 -764.411388157597 -0.000000013024 -764.411388157858 -0.000000000261 -764.411388157916 -0.000000000058 -764.411388157922 -0.000000000006 -764.411388158 18 7.608250368525e+02 -3.998128800715e+03 1.367166461938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 2.64D+02 8.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.12D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 4.72D-01 6.06D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.69D-04 1.31D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 4.82D-08 1.83D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 6.09D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.57D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.732 -0.990 139.688 9.825 -5.298 91.714 293.390 5.364 287.389 21.763 -16.970 149.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1671.500S 2018-03-30T06:11:42.000+02:00 -18.82167 -18.82051 -18.77858 -18.77707 -10.05085 -10.04890 -9.95657 -9.93382 -9.91711 -9.91359 -9.90682 -9.90551 -9.90540 -9.90497 -9.90456 -9.89956 -1.03132 -1.02540 -0.94829 -0.94778 -0.80612 -0.77198 -0.69245 -0.67722 -0.67043 -0.61568 -0.60539 -0.56231 -0.54215 -0.53419 -0.51424 -0.47512 -0.47151 -0.44309 -0.43151 -0.42229 -0.41189 -0.40692 -0.39919 -0.39371 -0.39064 -0.37288 -0.36141 -0.35920 -0.34881 -0.33134 -0.32628 -0.31619 -0.30656 -0.30059 -0.29433 -0.28889 -0.28452 -0.28184 -0.24306 -0.24056 -0.22526 -0.21825 -0.07155 -0.06401 -0.03788 -0.03595 0.02406 0.03420 0.06528 0.07210 0.08345 0.09749 0.10294 0.10914 0.13223 0.13624 0.14248 0.14943 0.15298 0.15821 0.16813 0.17120 0.18012 0.18732 0.21012 0.21680 0.22100 0.22388 0.22925 0.23819 0.25079 0.25594 0.27475 0.27979 0.28661 0.29605 0.30704 0.31514 0.31766 0.33029 0.34458 0.34973 0.35420 0.36354 0.36975 0.37516 0.38853 0.39505 0.40569 0.41486 0.41595 0.42413 0.43063 0.43761 0.44169 0.45547 0.46498 0.47753 0.49143 0.49844 0.51244 0.51984 0.52697 0.54310 0.56803 0.57324 0.59967 0.61683 0.62366 0.63515 0.64325 0.64958 0.66522 0.67224 0.71242 0.73268 0.74855 0.75442 0.80122 0.80673 0.83795 0.84480 0.84856 0.86433 0.88420 0.90560 0.92083 0.95420 0.96006 0.96678 0.98615 0.99440 1.03189 1.04101 1.06053 1.07705 1.10670 1.12070 1.15576 1.20470 1.21693 1.24825 1.27800 1.28994 1.32561 1.40509 1.50427 1.53342 1.57941 1.62466 1.69791 1.77344 22.29826 22.39023 22.49600 22.55114 22.55976 22.56323 22.62187 22.63188 22.67283 22.68662 22.71029 22.78354 41.44094 41.46519 41.51717 41.56263 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 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 -0.412599 -0.414083 -0.212190 -0.214682 0.177917 -0.273848 -0.499736 -0.492049 0.428269 0.133114 0.098521 -0.402102 -0.428420 -0.233386 -0.234902 -0.245436 0.264908 0.254402 0.244847 0.238056 0.243280 0.286928 0.235379 0.388351 0.389706 0.227158 0.224546 0.228049 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 -0.024248 -0.024377 -0.212190 -0.214682 0.177917 -0.008940 -0.000486 -0.010712 0.428269 0.133114 0.098521 -0.115173 -0.193041 -0.006228 -0.010356 -0.017387 0.00000 7.76735964e-01 4.89635354e-01 -2.49114359e-01 1.65731889e+02 -9.89868962e-01 1.39687564e+02 9.82532874e+00 -5.29818493e+00 9.17143761e+01 -13.2322 0.0010 0.0010 0.0010 1.0490 7.5484 31.7790 44.2725 59.8502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6850 44.1558 59.8392 68.5520 95.1184 144.3220 152.3390 171.0440 200.8507 268.3233 286.7860 339.5883 367.0939 404.2377 419.6329 449.5661 497.5871 538.2227 572.8766 591.4562 605.3561 616.4577 634.9135 686.5574 699.6277 704.2689 717.8113 766.6386 788.9161 858.5109 859.6358 884.9075 926.0489 959.7769 973.7903 982.4422 986.7575 992.0384 999.1098 1009.2777 1032.0706 1046.0107 1069.2630 1102.9223 1120.4858 1144.6691 1172.4006 1193.6025 1197.0193 1218.5577 1238.2757 1245.2745 1250.8652 1293.8263 1299.3337 1321.9520 1340.7657 1376.7784 1435.4045 1457.2638 1468.3122 1486.6966 1588.3932 1614.6953 1640.1178 1658.7798 3000.4188 3036.3473 3049.9452 3106.6147 3121.5256 3129.9020 3130.5909 3142.9670 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