Gaussian 09 GINC-KIMIK2023 CBGUSER 000280437 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.1644999999998 0 1 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25285.inp" -scrdir="/scratch/" chk=000280437.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 000280437 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 16 16 16 16 16 16 16 16 16 14 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 21 23 24 24 24 25 25 25 26 26 26 14 16 13 21 17 23 22 26 21 22 23 12 12 16 18 19 19 20 20 14 15 27 17 28 16 29 30 31 32 33 20 22 34 24 25 35 36 37 38 39 40 41 42 43 1.4594 1.4262 1.4553 1.3907 1.4502 1.3861 1.3659 1.4575 1.2067 1.215 1.2079 1.2134 1.2116 1.5011 1.4137 1.4003 1.3596 1.3846 1.4874 1.5474 1.528 1.1116 1.5282 1.1166 1.5344 1.1155 1.1069 1.1195 1.1063 1.1119 1.4055 1.4653 1.0989 1.4828 1.4847 1.1035 1.1032 1.1033 1.1025 1.1032 1.103 1.0976 1.0941 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 13 17 22 16 16 18 19 8 8 9 2 2 2 14 14 15 1 1 1 13 13 17 13 13 13 16 16 29 1 1 1 10 10 15 3 3 3 14 14 32 10 10 20 10 10 11 11 11 12 2 2 5 4 4 6 3 3 7 21 21 21 35 35 36 23 23 23 38 38 39 4 4 4 41 41 42 1 2 3 4 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 21 23 26 18 19 19 20 9 20 20 14 15 27 15 27 27 13 17 28 17 28 28 16 29 30 29 30 30 10 15 31 15 31 31 14 32 33 32 33 33 20 22 22 11 34 34 12 18 18 5 24 24 6 18 18 7 25 25 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 111.6733 117.2413 118.038 116.6189 124.9595 127.8235 107.2046 105.9813 126.8431 116.3208 116.8354 108.6386 105.5364 108.431 106.1958 113.803 113.8254 106.8402 110.0456 103.1108 112.756 112.5562 110.9902 105.8071 110.8156 112.5589 110.4001 113.3286 104.0367 106.2325 108.1483 106.1362 112.456 108.2568 115.0646 107.8457 110.5211 102.5774 113.2237 111.4893 110.6276 104.9809 122.5579 132.4366 110.7178 123.8488 125.4117 120.1665 111.1065 128.725 120.516 108.8192 130.6644 122.6971 110.4751 126.8276 121.5719 108.6072 129.8094 110.8226 110.9334 112.7514 106.8357 107.5242 107.7141 112.7251 110.6717 110.8091 107.6116 107.8614 106.9211 101.7337 109.372 109.7651 112.1297 112.128 111.2762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 16 14 14 14 21 21 21 13 13 23 23 23 17 17 26 26 22 22 22 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 8 8 9 9 2 2 2 15 15 15 27 27 27 2 2 2 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 13 13 13 29 29 29 30 30 30 10 10 22 22 10 10 20 20 2 2 2 5 5 5 3 3 3 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 14 14 14 16 16 16 13 13 13 21 21 17 17 17 23 23 22 22 26 26 26 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 13 17 28 10 15 31 14 15 27 5 24 14 32 33 7 25 6 18 41 42 43 1 15 31 1 15 31 20 22 20 22 11 34 11 34 10 34 12 18 11 18 11 18 1 17 28 1 17 28 1 17 28 16 29 30 16 29 30 16 29 30 3 32 33 3 32 33 3 32 33 1 10 31 1 10 31 1 10 31 11 12 11 12 4 6 4 6 35 36 37 35 36 37 38 39 40 38 39 40 5.0721 -117.6552 123.8881 110.2498 -10.6869 -134.6692 87.4155 -159.0507 -36.7347 -1.7585 178.4433 102.4113 -21.8404 -139.8049 3.3479 -177.775 -0.06 179.8058 -176.7796 64.4786 -57.8696 174.4561 -67.4213 60.8249 -4.0957 114.027 -117.7268 -179.6844 -1.2843 -0.8819 177.5182 179.7301 1.3466 0.9726 -177.4109 -0.6343 177.7185 179.5855 0.0522 -93.1565 86.2854 87.1387 -93.4194 115.6809 -123.3004 3.2014 2.5818 123.6005 -109.8977 -123.4242 -2.4055 124.0963 -123.7919 -4.1089 111.9255 -8.5669 111.1161 -132.8495 117.4256 -122.8915 -6.857 -80.1311 42.4769 167.9926 160.6948 -76.6972 48.8185 33.3605 155.9685 -78.5158 11.8193 -105.1674 130.2552 -108.1363 134.877 10.2996 135.6196 18.6329 -105.9446 0.5263 -178.9565 -177.6465 2.8707 -176.3868 3.4721 1.5189 -178.6222 -118.7981 122.6962 1.7872 61.4311 -57.0746 -177.9836 -4.679 115.8933 -125.6703 174.0757 -65.3521 53.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14826 LenP2D= 45606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.23D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00031 0.00112 0.00153 0.00272 0.00684 0.00807 0.00947 0.01007 0.01035 0.01249 0.01335 0.01529 0.01636 0.01951 0.02102 0.02376 0.02863 0.03142 0.03422 0.03658 0.04080 0.04292 0.04668 0.04671 0.04902 0.05155 0.05586 0.05700 0.05862 0.06235 0.06606 0.06708 0.07041 0.07141 0.07471 0.07596 0.07631 0.07939 0.08484 0.08785 0.08932 0.09597 0.10148 0.10670 0.11494 0.12839 0.13788 0.15584 0.15973 0.15990 0.16009 0.16013 0.16076 0.16114 0.16179 0.16486 0.16659 0.17193 0.18394 0.19742 0.21187 0.22526 0.23157 0.24155 0.24531 0.24846 0.24901 0.24955 0.25049 0.25089 0.25167 0.25178 0.25339 0.26014 0.26373 0.26980 0.28151 0.29151 0.30031 0.30846 0.31436 0.31693 0.31945 0.32039 0.32136 0.32441 0.32491 0.32885 0.33042 0.33263 0.33316 0.33346 0.33386 0.33389 0.33704 0.33898 0.33952 0.34091 0.34196 0.34303 0.34349 0.34574 0.35628 0.36581 0.37441 0.37603 0.38031 0.38614 0.41618 0.43418 0.45936 0.46883 0.47742 0.49133 0.50692 0.51623 0.73461 0.94978 0.97652 0.98353 0.99355 1.15104 RFO step: Lambda=-8.08708503D-08. 1 2 3 0.00185197 0.00000163 0.00000000 0.00000101 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82733 2.75413 2.80710 2.66344 2.80370 2.65284 2.61439 2.80155 2.36306 2.38770 2.36391 2.43599 2.42914 2.84516 2.67008 2.62332 2.56631 2.60232 2.77422 2.93585 2.90854 2.08848 2.89216 2.09149 2.91604 2.08393 2.07503 2.07908 2.08620 2.07960 2.66509 2.77201 2.05948 2.85196 2.85224 2.08917 2.07824 2.08110 2.08131 2.08877 2.07794 2.07481 2.08357 2.08392 1.92988 2.04300 2.04194 2.02935 2.19519 2.20954 1.87817 1.82931 2.18789 2.04856 2.04639 1.95541 1.87103 1.89782 1.82058 1.93986 1.97828 1.84390 1.91452 1.86911 1.99314 1.91466 1.92311 1.82594 1.90125 1.98159 1.90199 1.96888 1.88225 1.88958 1.86302 1.90671 1.97464 1.86765 1.96071 1.91290 1.91394 1.84944 1.94583 1.91978 1.91950 1.80959 2.15049 2.31822 1.94658 2.15683 2.17807 2.09072 1.96091 2.23078 2.13964 1.92748 2.21593 2.16114 1.93429 2.18754 2.15028 1.92816 2.20472 1.90847 1.91521 1.93677 1.89327 1.87745 1.93168 1.93554 1.90476 1.91464 1.87977 1.93103 1.89723 1.82203 1.92248 1.92116 1.94174 1.94319 1.91178 -0.13941 -2.29543 1.90084 1.95378 -0.17729 -2.30135 1.50900 -2.78698 -0.64207 -0.07466 3.05013 1.75734 -0.38406 -2.45505 0.06006 -3.07574 0.06215 -3.10046 3.08680 1.00067 -1.10921 2.96742 -1.25461 0.91418 -0.14546 1.91569 -2.19870 -3.13729 -0.08958 -0.01988 3.02783 3.13384 0.05240 0.01668 -3.06475 -0.00560 3.07496 3.09457 -0.00785 -2.13072 0.96501 0.98452 -2.20294 2.41503 -1.76269 0.40582 0.39694 2.50240 -1.61227 -1.74097 0.36449 2.53300 -2.57471 -0.54302 1.55460 -0.49832 1.53337 -2.65219 1.61420 -2.63729 -0.53967 -1.09913 1.02322 -3.12584 3.11837 -1.04246 1.09167 0.95439 3.07674 -1.07232 0.42397 -1.65259 2.51350 -1.60721 2.59942 0.48232 2.58601 0.50946 -1.60764 0.01748 -3.08107 -3.01697 0.16766 -2.91860 0.20159 0.09848 -3.06451 -1.41984 2.78871 0.64842 1.70404 -0.37059 -2.51089 -0.67915 1.38890 -2.81741 2.46846 -1.74668 0.33020 0.00006 0.00004 0.00004 -0.00006 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00000 -0.00003 -0.00016 -0.00005 -0.00009 0.00012 0.00008 0.00009 0.00010 0.00004 -0.00007 -0.00008 0.00003 -0.00003 0.00013 -0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00004 -0.00004 0.00006 -0.00009 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00000 0.00004 0.00004 0.00004 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00035 -0.00015 -0.00024 0.00039 0.00028 -0.00060 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00007 -0.00005 0.00003 -0.00001 0.00062 0.00063 0.00068 -0.00003 -0.00014 -0.00014 -0.00060 -0.00056 -0.00054 0.00098 0.00178 0.00047 0.00052 0.00043 -0.00017 -0.00022 0.00006 -0.00004 0.00151 0.00159 0.00159 -0.00003 0.00008 0.00005 0.00041 0.00052 0.00049 0.00044 0.00026 0.00007 -0.00011 -0.00044 -0.00051 -0.00007 -0.00014 0.00003 0.00011 -0.00005 0.00002 -0.00013 -0.00022 -0.00010 -0.00018 -0.00091 -0.00083 -0.00090 -0.00085 -0.00077 -0.00084 -0.00108 -0.00100 -0.00106 0.00091 0.00091 0.00081 0.00076 0.00077 0.00067 0.00100 0.00100 0.00090 -0.00060 -0.00063 -0.00058 -0.00071 -0.00074 -0.00070 -0.00068 -0.00071 -0.00066 -0.00040 -0.00050 -0.00043 -0.00039 -0.00049 -0.00041 -0.00033 -0.00043 -0.00035 -0.00006 0.00002 0.00015 0.00023 -0.00010 -0.00019 -0.00033 -0.00043 0.00151 0.00092 0.00194 0.00235 0.00176 0.00278 -0.00063 -0.00062 -0.00058 -0.00068 -0.00067 -0.00062 2.82734 2.75411 2.80719 2.66336 2.80373 2.65281 2.61444 2.80154 2.36310 2.38771 2.36395 2.43596 2.42911 2.84524 2.67011 2.62333 2.56632 2.60229 2.77428 2.93584 2.90855 2.08845 2.89215 2.09148 2.91604 2.08392 2.07503 2.07909 2.08620 2.07961 2.66509 2.77197 2.05948 2.85201 2.85225 2.08902 2.07828 2.08118 2.08131 2.08877 2.07794 2.07482 2.08358 2.08391 1.92992 2.04307 2.04203 2.02933 2.19520 2.20953 1.87817 1.82933 2.18792 2.04856 2.04637 1.95525 1.87098 1.89773 1.82070 1.93994 1.97837 1.84400 1.91457 1.86904 1.99307 1.91469 1.92308 1.82607 1.90119 1.98157 1.90196 1.96889 1.88222 1.88961 1.86306 1.90667 1.97471 1.86756 1.96070 1.91287 1.91395 1.84946 1.94581 1.91975 1.91957 1.80958 2.15048 2.31821 1.94656 2.15687 2.17805 2.09067 1.96091 2.23082 2.13968 1.92752 2.21586 2.16113 1.93429 2.18756 2.15028 1.92819 2.20470 1.90882 1.91506 1.93653 1.89366 1.87774 1.93108 1.93552 1.90481 1.91460 1.87976 1.93102 1.89726 1.82204 1.92243 1.92123 1.94169 1.94322 1.91177 -0.13879 -2.29480 1.90152 1.95375 -0.17743 -2.30149 1.50839 -2.78755 -0.64261 -0.07368 3.05191 1.75782 -0.38353 -2.45462 0.05988 -3.07596 0.06220 -3.10050 3.08832 1.00227 -1.10762 2.96739 -1.25453 0.91423 -0.14505 1.91621 -2.19822 -3.13685 -0.08932 -0.01981 3.02772 3.13340 0.05189 0.01662 -3.06489 -0.00557 3.07507 3.09452 -0.00783 -2.13085 0.96479 0.98442 -2.20312 2.41412 -1.76352 0.40493 0.39608 2.50163 -1.61311 -1.74206 0.36349 2.53194 -2.57381 -0.54211 1.55542 -0.49756 1.53414 -2.65152 1.61520 -2.63629 -0.53876 -1.09973 1.02259 -3.12642 3.11766 -1.04320 1.09097 0.95371 3.07603 -1.07298 0.42357 -1.65309 2.51308 -1.60760 2.59893 0.48191 2.58568 0.50903 -1.60799 0.01743 -3.08105 -3.01682 0.16789 -2.91870 0.20140 0.09814 -3.06494 -1.41832 2.78963 0.65036 1.70640 -0.36883 -2.50811 -0.67978 1.38828 -2.81798 2.46778 -1.74735 0.32957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.009723 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582400e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 21 23 24 24 24 25 25 25 26 26 26 14 16 13 21 17 23 22 26 21 22 23 12 12 16 18 19 19 20 20 14 15 27 17 28 16 29 30 31 32 33 20 22 34 24 25 35 36 37 38 39 40 41 42 43 1.4962 1.4574 1.4855 1.4094 1.4837 1.4038 1.3835 1.4825 1.2505 1.2635 1.2509 1.2891 1.2854 1.5056 1.4129 1.3882 1.358 1.3771 1.4681 1.5536 1.5391 1.1052 1.5305 1.1068 1.5431 1.1028 1.0981 1.1002 1.104 1.1005 1.4103 1.4669 1.0898 1.5092 1.5093 1.1055 1.0998 1.1013 1.1014 1.1053 1.0996 1.0979 1.1026 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 13 17 22 16 16 18 19 8 8 9 2 2 2 14 14 15 1 1 1 13 13 17 13 13 13 16 16 29 1 1 1 10 10 15 3 3 3 14 14 32 10 10 20 10 10 11 11 11 12 2 2 5 4 4 6 3 3 7 21 21 21 35 35 36 23 23 23 38 38 39 4 4 4 41 41 42 1 2 3 4 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 21 23 26 18 19 19 20 9 20 20 14 15 27 15 27 27 13 17 28 17 28 28 16 29 30 29 30 30 10 15 31 15 31 31 14 32 33 32 33 33 20 22 22 11 34 34 12 18 18 5 24 24 6 18 18 7 25 25 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.5738 117.0554 116.9943 116.2731 125.7752 126.5975 107.6112 104.8117 125.3571 117.3739 117.2497 112.0365 107.2022 108.7369 104.3116 111.1459 113.3474 105.6476 109.6941 107.0922 114.1987 109.7017 110.1859 104.6188 108.9338 113.5368 108.9762 112.8086 107.8452 108.2647 106.7433 109.2463 113.1387 107.0084 112.3403 109.6013 109.6608 105.9651 111.4879 109.9953 109.9793 103.6816 123.214 132.8241 111.5306 123.577 124.7945 119.7892 112.3517 127.8144 122.5924 110.4362 126.9634 123.8242 110.8267 125.337 123.2021 110.4756 126.3214 109.3473 109.7337 110.9687 108.4765 107.57 110.6772 110.8985 109.1349 109.7005 107.7028 110.64 108.7031 104.3947 110.15 110.0744 111.2538 111.3366 109.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 16 14 14 14 21 21 21 13 13 23 23 23 17 17 26 26 22 22 22 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 8 8 9 9 2 2 2 15 15 15 27 27 27 2 2 2 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 13 13 13 29 29 29 30 30 30 10 10 22 22 10 10 20 20 2 2 2 5 5 5 3 3 3 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 14 14 14 16 16 16 13 13 13 21 21 17 17 17 23 23 22 22 26 26 26 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 13 17 28 10 15 31 14 15 27 5 24 14 32 33 7 25 6 18 41 42 43 1 15 31 1 15 31 20 22 20 22 11 34 11 34 10 34 12 18 11 18 11 18 1 17 28 1 17 28 1 17 28 16 29 30 16 29 30 16 29 30 3 32 33 3 32 33 3 32 33 1 10 31 1 10 31 1 10 31 11 12 11 12 4 6 4 6 35 36 37 35 36 37 38 39 40 38 39 -7.9878 -131.5185 108.9103 111.9431 -10.1579 -131.8576 86.4591 -159.6824 -36.7879 -4.2777 174.7598 100.6884 -22.0048 -140.6642 3.4411 -176.2271 3.5607 -177.6432 176.8609 57.3344 -63.5531 170.0206 -71.8839 52.3784 -8.3343 109.7612 -125.9765 -179.7533 -5.1324 -1.1389 173.482 179.5556 3.0025 0.9559 -175.5972 -0.3208 176.1821 177.3056 -0.45 -122.0811 55.2911 56.4088 -126.219 138.3711 -100.9944 23.252 22.7427 143.3772 -92.3764 -99.7505 20.8839 145.1303 -147.5203 -31.1128 89.0721 -28.5519 87.8556 -151.9595 92.4869 -151.1056 -30.9206 -62.9756 58.6263 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1644999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13232 0.85939 0.94146 0.90519 0.96201 1.21495 1.26559 0.15194 0.41082 0.41725 1.13239 0.85925 0.95246 0.88929 1.06648 1.15025 1.21724 0.22412 0.35880 0.41731 1.13237 0.85929 0.95205 0.87519 1.20492 1.04268 1.19164 0.39197 0.19589 0.39457 1.13232 0.85934 0.94727 0.88125 1.05409 1.14552 1.24712 0.21300 0.33445 0.44701 1.13244 0.85923 0.97281 0.83636 1.23175 1.12768 1.05635 0.40063 0.31869 0.27428 1.13242 0.85924 0.96788 0.85331 1.23839 1.13284 1.04794 0.38123 0.28935 0.33576 1.13241 0.85926 0.96927 0.83975 1.07698 1.25312 1.09379 0.20865 0.42636 0.36276 1.13263 0.85887 0.98883 0.89704 1.34843 1.04605 0.94491 0.42089 0.32850 0.17969 1.13263 0.85886 0.98939 0.89728 1.11357 1.01481 1.21074 0.27666 0.30495 0.33939 1.15932 0.83081 0.83723 0.73601 0.98764 1.00632 1.06195 0.14457 0.13690 0.31248 1.15984 0.83023 0.89133 0.78610 0.89073 1.07725 0.93332 -0.01989 0.26008 0.25932 1.15948 0.83058 0.89976 0.55708 1.01421 0.98959 0.98150 0.16780 0.22826 0.10180 1.17440 0.81396 0.74374 0.59261 0.84552 0.77903 0.94266 0.03135 0.01394 0.14374 1.17447 0.81392 0.75290 0.54755 0.80018 0.87429 0.87818 0.05679 0.04311 0.11752 1.17423 0.81413 0.72642 0.65406 0.86880 0.90167 0.92158 0.09132 0.15277 0.19538 1.17451 0.81400 0.75848 0.55877 0.77192 0.82023 0.92275 0.03230 0.02962 0.16315 1.17436 0.81409 0.74563 0.64700 0.92756 0.81697 0.86762 0.20593 0.06575 0.11466 1.17422 0.81409 0.75169 0.34660 0.81175 0.91391 0.89846 -0.04170 0.04931 0.15157 1.17446 0.81414 0.78729 0.46360 0.94598 0.80494 0.79947 0.11891 0.11014 0.16680 1.17428 0.81400 0.76416 0.36539 0.82156 0.88535 0.86986 -0.01106 0.10206 0.16850 1.17459 0.81400 0.81551 0.18756 0.79823 0.86345 0.80957 0.07627 0.06722 0.09684 1.17445 0.81384 0.80325 0.16371 0.82003 0.89931 0.79559 0.06396 0.10264 0.14414 1.17460 0.81400 0.81702 0.18227 0.86936 0.81139 0.78746 0.05264 0.06109 0.10846 1.17413 0.81435 0.72639 0.71405 0.94173 0.89211 0.93036 0.20941 0.16883 0.20687 1.17413 0.81435 0.72721 0.70976 0.91635 0.92951 0.91707 0.19049 0.19919 0.19519 1.17435 0.81428 0.75508 0.66883 0.89311 0.77265 0.97839 0.16539 0.08817 0.18562 0.50848 0.22463 0.50604 0.22622 0.49908 0.21651 0.50760 0.23735 0.50744 0.21066 0.50673 0.24665 0.50620 0.22429 0.48990 0.16507 0.50174 0.24500 0.50217 0.24671 0.50401 0.23171 0.50455 0.23314 0.50196 0.24457 0.50244 0.24631 0.51235 0.24196 0.51371 0.24586 0.51276 0.24401 -5.6284 5.6954 -3.7237 8.8308 -148.6251 -139.9631 -156.8275 18.3056 -1.8666 7.0261 -0.1532 8.5088 -8.3556 18.3056 -1.8666 7.0261 -1.4088 31.2301 -106.9273 -66.3037 88.0836 -124.7970 -10.3065 -11.3222 -45.6073 17.8356 -8951.4958 -3889.6091 -1038.6868 533.7616 -560.5285 119.4953 135.3182 -706.6310 46.9399 -1672.2098 -1793.0246 -833.5381 37.8303 -104.3045 93.6067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1644999999998 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641388 0.000000 2.926027 4.678967 0.000000 5.796788 7.186663 8.509100 0.000000 4.754453 2.334289 4.481537 8.669195 0.000000 4.339518 5.303318 7.224657 2.335925 7.152655 0.000000 3.233158 5.976462 2.336404 7.610872 5.847152 6.949022 0.000000 6.682328 7.915996 8.774364 2.940441 8.673091 4.657051 7.446510 0.000000 6.733401 8.902806 8.593884 3.764301 9.602014 5.525794 6.825070 2.287319 0.000000 2.401314 4.684715 4.858081 3.676783 5.782095 2.983786 4.097071 4.300890 4.493950 0.000000 4.150498 6.450425 5.703023 4.262920 6.921696 4.720381 4.073270 3.424401 2.955478 2.270485 0.000000 6.019241 7.820008 8.038658 2.957394 8.575613 4.565228 6.520805 1.289073 1.285444 3.660891 2.461769 0.000000 2.430228 1.485451 3.876080 6.177776 2.773187 4.517166 4.722810 6.754755 7.542002 3.292149 4.996392 6.519981 0.000000 1.496160 2.520305 2.463137 6.768336 3.347956 5.154052 3.608506 7.413388 7.751702 3.395627 5.005410 6.917187 1.553586 0.000000 2.408534 2.434711 4.826257 4.855547 4.235107 3.006807 5.264159 5.941723 6.784593 2.544385 4.628243 5.734985 1.539131 2.442279 0.000000 1.457424 3.663982 4.323341 4.446872 5.161681 2.902414 4.296454 5.613733 5.942550 1.505594 3.723263 5.090596 2.439048 2.427988 1.543105 0.000000 2.474702 3.475049 1.483652 7.705024 3.218924 6.389756 2.776840 7.851033 8.015848 4.106272 5.087952 7.285582 2.589442 1.530465 3.751731 3.593831 0.000000 3.758949 5.601712 6.263613 2.347089 6.792854 2.427389 5.326936 3.107642 3.547650 1.412946 2.315701 2.585132 4.331626 4.718074 3.308743 2.598177 5.463916 0.000000 2.808783 5.340239 4.478688 4.563644 5.918374 4.320764 3.160902 4.402629 4.181702 1.388202 1.358031 3.564954 3.858483 3.686411 3.600868 2.585744 3.861565 2.260625 0.000000 4.554230 6.557983 6.626272 2.931084 7.370660 3.771050 5.246583 2.357362 2.352796 2.219915 1.377089 1.468056 5.196525 5.479649 4.459031 3.690117 5.889153 1.410305 2.167208 0.000000 4.642365 1.409430 4.911755 8.354040 1.250475 6.607641 6.389972 8.736701 9.774078 5.729316 7.211828 8.689808 2.469342 3.281329 3.723420 4.873298 3.687970 6.676001 6.149824 7.467399 0.000000 4.491782 5.875086 7.263911 1.383473 7.430232 1.263515 6.595558 3.485756 4.269508 2.533538 3.753710 3.313842 4.853177 5.422325 3.500825 3.098586 6.438189 1.466886 3.665300 2.636890 7.081393 0.000000 3.229358 5.772741 1.403823 8.354767 5.637623 7.385576 1.250929 8.470472 7.943944 4.754257 5.165390 7.580777 4.724461 3.354372 5.417100 4.558614 2.462255 6.094579 4.088801 6.232876 6.122284 7.229263 0.000000 5.916969 2.397826 6.192738 9.340408 2.472028 7.461294 7.837675 9.892480 11.079662 7.029229 8.625204 9.947938 3.781384 4.594741 4.777119 6.061702 5.095806 7.883474 7.574836 8.770315 1.509192 8.093262 7.476055 0.000000 4.326770 6.951939 2.393995 9.460102 6.861835 8.472140 2.465687 9.732464 8.982318 5.984349 6.376958 8.754300 6.024915 4.542736 6.648214 5.697242 3.776879 7.293710 5.361923 7.435853 7.294473 8.362346 1.509342 8.543441 0.000000 6.849655 7.888047 9.677444 1.482514 9.573680 2.758239 8.955403 4.049702 5.012473 4.949321 5.742290 4.302136 7.080947 7.771625 5.645964 5.439372 8.855181 3.721436 5.968476 4.411062 9.104894 2.434669 9.614880 9.917091 10.679912 0.000000 3.031662 2.117231 4.089886 6.247939 2.482483 4.919832 4.637483 6.333114 7.214786 3.370092 4.633970 6.170489 1.105174 2.207673 2.222289 2.998539 2.641372 4.312866 3.657737 4.932996 2.593217 5.024613 4.831861 4.013959 6.253307 7.255451 0.000000 2.106374 2.552590 2.676278 7.462303 3.599000 5.628359 4.304416 8.375980 8.708237 4.273092 6.025434 7.883388 2.190414 1.106770 2.960033 3.059780 2.176295 5.561102 4.685608 6.438374 3.300598 6.088012 3.759480 4.366695 4.670799 8.341676 3.052540 0.000000 2.920773 2.454646 5.315955 5.269280 4.636172 3.104010 6.032868 6.753968 7.616954 3.419715 5.613762 6.581745 2.164829 2.905100 1.102766 2.168861 4.375903 4.074403 4.570831 5.346429 3.859986 3.934890 6.017050 4.630475 7.109291 5.817928 3.069671 3.022394 0.000000 3.328406 2.970247 5.716218 4.252335 4.607392 2.613867 5.906818 5.206214 6.362664 2.655222 4.509401 5.207771 2.219114 3.395912 1.098060 2.213731 4.531104 2.975861 3.750554 4.105158 4.126112 3.007965 6.227612 5.101423 7.532894 4.997397 2.474994 4.006965 1.778759 0.000000 2.095622 4.365331 5.004704 4.220306 6.098960 2.520589 4.964292 5.914580 6.113663 2.108632 4.282937 5.352807 3.350755 3.238172 2.209582 1.100203 4.489960 2.826526 3.282671 4.045770 5.674643 2.926743 5.157320 6.727088 6.099510 5.040210 4.036074 3.602120 2.371636 2.798856 0.000000 2.735292 3.992712 2.126530 7.300685 3.559733 6.290477 2.343772 7.092009 7.214134 3.711576 4.264120 6.516159 2.865172 2.190636 3.893424 3.622128 1.103972 4.989576 3.177030 5.186668 4.193087 6.130701 2.538813 5.680846 4.019922 8.551770 2.542667 3.103448 4.728958 4.471240 4.613942 0.000000 3.432143 3.325093 2.076160 8.515712 2.456342 7.116490 3.683554 8.568884 8.902832 5.017846 5.978278 8.111128 2.862900 2.169148 4.274962 4.443198 1.100477 6.320797 4.813494 6.755678 3.119031 7.237011 3.256520 4.450833 4.422648 9.619001 2.807310 2.521781 4.811721 4.998186 5.356095 1.805552 0.000000 2.545342 5.276127 3.540642 5.619816 5.585733 5.164073 2.083414 5.426315 5.063781 2.188212 2.172803 4.566061 3.812420 3.277704 3.921787 2.904694 3.111261 3.305346 1.089828 3.223228 5.948184 4.652163 3.044975 7.419942 4.355241 7.000220 3.621719 4.259736 4.858072 4.297726 3.670862 2.398290 4.104964 0.000000 6.466113 2.832563 7.037893 9.190250 3.044070 7.393160 8.490942 9.687469 11.074290 7.244660 8.802281 9.885213 4.164883 5.248490 4.959208 6.381004 5.824711 7.928325 7.862805 8.816071 2.146015 8.027346 8.255303 1.105539 9.407980 9.673295 4.274363 5.152761 4.818628 5.051912 7.036089 6.270536 5.247729 7.842012 0.000000 6.639766 3.318312 6.463627 10.339105 2.659223 8.505054 8.227897 10.735869 11.883006 7.867580 9.335456 10.773980 4.590788 5.224877 5.738148 6.940022 5.461619 8.784459 8.282856 9.590217 2.146613 9.088227 7.792144 1.099757 8.793690 10.965709 4.709039 4.963983 5.652044 6.091700 7.651204 6.063975 4.640486 8.023817 1.789500 0.000000 5.889234 2.524834 6.329463 9.401994 3.281082 7.356449 8.092656 10.268182 11.392495 7.177348 8.971716 10.276261 3.993649 4.660025 4.787231 6.034824 5.378929 8.044154 7.850462 9.054545 2.163328 8.125884 7.633556 1.101268 8.589236 9.883324 4.493282 4.206289 4.399650 5.228220 6.545492 6.097413 4.841841 7.706902 1.780467 1.810404 0.000000 4.969175 7.120198 2.531850 10.364935 6.812697 9.245272 3.268409 10.618035 9.976974 6.812036 7.284855 9.693036 6.376045 4.889289 7.177409 6.400744 3.992636 8.166412 6.228970 8.353450 7.290019 9.213086 2.162669 8.443941 1.101384 11.563702 6.606484 4.863807 7.579392 8.099673 6.847966 4.389986 4.384791 5.195966 9.378842 8.566473 8.488313 0.000000 4.147327 6.980241 2.811704 9.246357 7.232886 8.155681 3.049645 9.841286 9.062284 5.926711 6.577938 8.840306 6.090162 4.564455 6.523236 5.485658 4.154853 7.211262 5.507387 7.497154 7.487558 8.141655 2.143268 8.670130 1.105330 10.379310 6.492560 4.535582 6.849924 7.465784 5.698607 4.534787 4.879809 4.615560 9.538817 9.002457 8.581804 1.781900 0.000000 5.053528 7.865408 3.317296 9.749824 7.699503 8.999039 2.642524 9.837851 8.865501 6.389270 6.426597 8.786320 6.834862 5.415543 7.389774 6.326479 4.584625 7.607782 5.592938 7.566508 8.207983 8.755474 2.146204 9.509350 1.099599 11.024263 6.963416 5.662184 7.928577 8.202629 6.711921 4.609655 5.261710 4.592199 10.339967 9.757345 9.605702 1.809962 1.791746 0.000000 7.764173 8.881451 10.535023 2.052470 10.468051 3.818455 9.640660 3.990145 4.883309 5.723701 6.162762 4.347578 8.029941 8.716592 6.639943 6.380321 9.721180 4.396389 6.594833 4.797836 10.058224 3.303231 10.384329 10.893891 11.445699 1.097944 8.118827 9.339272 6.876972 5.948517 6.016718 9.336087 10.500828 7.657376 10.614768 11.930312 10.905815 12.365493 11.173620 11.713538 0.000000 6.985985 7.490982 9.806700 2.130654 9.209649 2.728084 9.286671 4.365863 5.719134 5.195681 6.172890 4.834466 6.849932 7.726454 5.431899 5.532880 8.864023 4.054034 6.300243 4.864898 8.667379 2.710814 9.892444 9.359434 11.028418 1.102578 7.015297 8.262659 5.528902 4.665473 5.222214 8.605138 9.528755 7.314409 9.017878 10.418736 9.333115 11.847939 10.756821 11.454195 1.816266 0.000000 6.816332 8.044081 9.706371 2.129843 9.886197 2.767537 9.074742 4.963827 5.604686 5.168788 6.190827 5.008962 7.275275 7.827933 5.773626 5.452958 9.001060 4.104115 6.267474 4.940546 9.340967 2.754100 9.640529 10.115335 10.594028 1.102763 7.601754 8.283860 5.788251 5.294146 4.847042 8.803172 9.802370 7.235170 9.942417 11.181323 9.966343 11.481863 10.184043 10.960968 1.817316 1.801385 0.000000 0.2549344 0.1224508 0.0958292 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= 278 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 14807 LenP2D= 45397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.40D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 276 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1382.57417931806 -1382.35167193327 0.222507384787 -1383.00109284695 -0.649420913680 -1383.08451049946 -0.083417652515 -1383.16738519717 -0.082874697701 -1383.17181503684 -0.004429839675 -1383.17789302093 -0.006077984088 -1383.17865520746 -0.000762186529 -1383.17873790434 -0.000082696883 -1383.17874794029 -0.000010035946 -1383.17881678584 -0.000068845551 -1383.17881823902 -0.000001453187 -1383.17881734121 0.000000897814 -1383.17881912399 -0.000001782779 -1383.17881928582 -0.000000161830 -1383.17881930585 -0.000000020033 -1383.17881930649 -0.000000000636 -1383.17881930665 -0.000000000162 -1383.17881930664 0.000000000005 -1383.17881931 19 1.378751362731e+03 -8.190212565526e+03 2.953414054942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21438716e+00 2.24073771e+00 -1.46502477e+00 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 8 8 8 8 8 8 8 8 8 7 7 7 6 6 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 1 -0.001005479 -0.008817425 -0.011540072 0.006272018 0.015258268 -0.012738846 -0.015802277 0.000154297 -0.005875349 0.009554627 -0.015685922 0.010971303 -0.033683360 -0.034370778 0.052161721 -0.033454389 0.049216004 -0.037356630 0.060683187 -0.023254092 0.016110321 0.005135858 0.034362932 0.094337808 0.072963459 -0.045553637 -0.053265132 0.009841607 -0.006757936 0.005978186 0.003888277 -0.001076185 0.002208799 -0.073633721 0.012417335 -0.039447672 0.000769456 -0.000794526 0.001122453 -0.006968867 -0.001652251 0.005091179 0.012181398 0.015661547 0.000627502 0.014367075 -0.005215847 -0.010538917 -0.011183352 0.009483461 0.011474023 -0.000084083 0.001122140 0.000046719 0.002268378 0.007711891 -0.002331831 -0.017812871 -0.004346991 -0.006941734 0.025788544 0.024286208 -0.039904981 0.016979571 -0.045303564 0.027368384 -0.048810012 0.016531381 -0.012199954 -0.011894265 0.018500162 -0.009176175 -0.012068299 -0.015080422 -0.012039696 0.008535609 -0.003264045 0.004062194 0.000523047 -0.003854615 -0.005066456 -0.001733125 0.001927022 0.012474240 -0.004155944 -0.008849276 0.002948187 -0.002170483 -0.005263923 -0.002745436 0.000066259 0.002307265 0.012998809 -0.000964097 0.003476463 -0.000597618 0.007659211 0.003494259 -0.002205724 0.007139799 0.002207312 0.000012999 -0.001148316 -0.000942739 0.002141391 -0.001471721 -0.001358281 0.001883877 0.001094332 -0.003678889 0.002793764 0.003406732 0.002042197 0.002268515 0.002551614 -0.000653146 -0.000167115 0.002476447 -0.001051936 0.000499651 0.002820330 0.006200372 -0.001594323 -0.000159876 0.006645748 0.000633969 0.001237700 0.003820166 -0.004482336 0.094337808 0.020823394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1383.21524840628 -1383.21585693032 -0.000608524038 -1383.21585018799 0.000006742332 -1383.21587431531 -0.000024127328 -1383.21586858434 0.000005730970 -1383.21587461907 -0.000006034729 -1383.21587150904 0.000003110034 -1383.21587660131 -0.000005092270 -1383.21587694048 -0.000000339166 -1383.21587694129 -0.000000000811 -1383.21587694138 -0.000000000090 -1383.21587694151 -0.000000000137 -1383.21587694 12 1.377349335445e+03 -8.140899451272e+03 2.929706573046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836073 -18.827481 -18.820532 -18.807850 -18.801443 -18.800808 -18.790642 -18.782362 -18.775713 -14.211179 -14.096679 -14.023603 -10.059976 -10.059703 -10.046241 -10.031049 -10.001039 -9.997000 -9.991454 -9.987079 -9.979900 -9.973535 -9.964063 -9.938381 -9.930842 -9.917348 -1.110352 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40 41 42 43 O O O O O O O O O N N N C C 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 H -0.277381 -0.257784 -0.247022 -0.256160 -0.245251 -0.270784 -0.261147 -0.187531 -0.161946 -0.200180 -0.044826 0.064030 -0.065392 -0.036808 -0.500726 -0.046513 -0.355477 0.154937 -0.198822 0.077220 0.300563 0.221389 0.328536 -0.754934 -0.751659 -0.494065 0.264498 0.248789 0.264701 0.273783 0.286310 0.236788 0.285043 0.353181 0.256819 0.251954 0.252903 0.250895 0.255371 0.250936 0.248841 0.244131 0.242790 0.00000 -2.02534837e+00 2.24386235e+00 -2.22259406e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1479 5.7033 -5.6493 9.5364 -144.6208 -140.2432 -162.4104 10.3686 -9.9824 11.8500 4.4707 8.8483 -13.3189 10.3686 -9.9824 11.8500 57.2873 16.3662 -147.3874 -65.4629 95.5707 -147.8040 -12.0401 -15.5513 -66.8690 6.0587 -8438.0402 -3692.8731 -1481.2900 329.7900 -856.1825 30.3947 186.4052 -726.0514 -23.0888 -1684.7390 -1952.0630 -909.6841 57.7208 -190.0340 74.5691 0 -1383.2158769 7.966E-9 2.77E-5 3.32383,6.5784775,-9.9023074,7.7088329,-7.421663,8.8101826 C01[X(C14H17N3O9)] -2.0253484 2.2438624 -2.2225941 @ 0.000025309 -0.000052246 -0.000047799 -0.000065806 0.000041492 0.000041760 0.000004037 0.000009115 0.000000120 0.000037491 0.000005099 0.000020031 -0.000027418 -0.000017746 0.000012668 0.000011023 -0.000011863 -0.000001800 -0.000022711 0.000001583 -0.000006823 -0.000009468 -0.000035257 -0.000027986 0.000001772 -0.000012366 -0.000001792 -0.000012455 0.000000410 0.000000381 -0.000007642 0.000002772 -0.000000053 0.000005719 0.000052164 0.000037017 0.000037680 -0.000079039 -0.000027120 -0.000081287 0.000060921 0.000056522 -0.000011555 -0.000006500 0.000011572 0.000031638 0.000032684 0.000016309 0.000007833 -0.000002515 -0.000004591 0.000016237 0.000005202 -0.000000996 0.000000678 0.000002835 -0.000002054 0.000013364 -0.000004967 -0.000011470 0.000097734 0.000020440 -0.000051937 -0.000060029 0.000007327 -0.000005934 0.000018847 -0.000013726 0.000010275 0.000072978 0.000072822 0.000098792 0.000008804 0.000022728 -0.000010942 -0.000004176 -0.000023642 -0.000013875 -0.000002213 0.000015098 -0.000001356 0.000009671 -0.000012759 -0.000006749 0.000002518 -0.000001319 -0.000005377 0.000002949 0.000003511 -0.000005441 -0.000000795 -0.000012332 -0.000005079 -0.000003284 0.000001454 0.000000865 0.000000083 0.000008740 0.000005898 0.000001803 0.000001814 0.000010516 -0.000010748 -0.000026271 -0.000025261 -0.000027602 -0.000011626 -0.000052242 -0.000044718 -0.000017728 -0.000037820 -0.000004439 -0.000007342 0.000014327 -0.000005450 -0.000006667 0.000011840 -0.000012481 -0.000009406 0.000009362 0.000003034 -0.000003041 -0.000004304 0.000005324 -0.000002670 0.000002190 -0.000002247 0.000002816 -0.000001640 354.1644999999998 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000280437 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H17N3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.1644999999998 0 1 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27152.inp" -scrdir="/scratch/" chk=000280437-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 000280437 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 16 16 16 16 16 16 16 16 16 14 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000076 0.099069 0.026338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.899122e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.6276528556 294 692 294 97 97 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1644999999998 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641388 0.000000 2.926027 4.678968 0.000000 5.796789 7.186663 8.509101 0.000000 4.754453 2.334290 4.481537 8.669195 0.000000 4.339518 5.303317 7.224657 2.335926 7.152655 0.000000 3.233157 5.976462 2.336403 7.610872 5.847152 6.949022 0.000000 6.682328 7.915996 8.774365 2.940441 8.673091 4.657051 7.446510 0.000000 6.733401 8.902805 8.593883 3.764300 9.602013 5.525793 6.825070 2.287319 0.000000 2.401314 4.684714 4.858081 3.676783 5.782095 2.983786 4.097071 4.300890 4.493950 0.000000 4.150498 6.450424 5.703022 4.262920 6.921695 4.720380 4.073270 3.424401 2.955478 2.270484 0.000000 6.019241 7.820008 8.038658 2.957394 8.575613 4.565228 6.520806 1.289073 1.285444 3.660891 2.461770 0.000000 2.430228 1.485451 3.876080 6.177777 2.773187 4.517166 4.722810 6.754756 7.542002 3.292149 4.996392 6.519982 0.000000 1.496159 2.520305 2.463138 6.768336 3.347957 5.154051 3.608506 7.413388 7.751702 3.395626 5.005410 6.917187 1.553586 0.000000 2.408534 2.434710 4.826257 4.855547 4.235107 3.006807 5.264159 5.941723 6.784593 2.544385 4.628242 5.734985 1.539131 2.442279 0.000000 1.457425 3.663982 4.323342 4.446872 5.161681 2.902414 4.296454 5.613733 5.942549 1.505594 3.723262 5.090596 2.439048 2.427987 1.543105 0.000000 2.474702 3.475049 1.483652 7.705024 3.218925 6.389755 2.776840 7.851033 8.015848 4.106272 5.087952 7.285582 2.589442 1.530465 3.751730 3.593831 0.000000 3.758949 5.601712 6.263613 2.347090 6.792854 2.427389 5.326936 3.107642 3.547650 1.412947 2.315701 2.585132 4.331627 4.718074 3.308743 2.598177 5.463916 0.000000 2.808783 5.340239 4.478688 4.563644 5.918374 4.320764 3.160902 4.402629 4.181701 1.388202 1.358030 3.564954 3.858484 3.686411 3.600868 2.585744 3.861566 2.260625 0.000000 4.554231 6.557983 6.626272 2.931084 7.370660 3.771050 5.246583 2.357363 2.352795 2.219915 1.377089 1.468056 5.196526 5.479649 4.459031 3.690117 5.889153 1.410306 2.167208 0.000000 4.642365 1.409430 4.911755 8.354041 1.250475 6.607640 6.389972 8.736701 9.774078 5.729315 7.211827 8.689808 2.469341 3.281329 3.723420 4.873298 3.687969 6.676001 6.149824 7.467400 0.000000 4.491783 5.875086 7.263911 1.383473 7.430232 1.263515 6.595558 3.485756 4.269508 2.533539 3.753710 3.313842 4.853178 5.422325 3.500825 3.098586 6.438190 1.466886 3.665300 2.636890 7.081393 0.000000 3.229358 5.772742 1.403822 8.354768 5.637624 7.385576 1.250928 8.470473 7.943943 4.754256 5.165390 7.580777 4.724462 3.354373 5.417100 4.558614 2.462255 6.094579 4.088801 6.232877 6.122284 7.229264 0.000000 5.916969 2.397826 6.192739 9.340409 2.472028 7.461294 7.837674 9.892480 11.079662 7.029229 8.625204 9.947938 3.781383 4.594742 4.777120 6.061702 5.095806 7.883474 7.574836 8.770315 1.509192 8.093263 7.476055 0.000000 4.326770 6.951940 2.393995 9.460103 6.861837 8.472140 2.465687 9.732465 8.982318 5.984349 6.376959 8.754300 6.024916 4.542736 6.648214 5.697242 3.776879 7.293710 5.361924 7.435853 7.294474 8.362347 1.509343 8.543442 0.000000 6.849655 7.888046 9.677444 1.482514 9.573679 2.758239 8.955403 4.049701 5.012473 4.949321 5.742290 4.302136 7.080947 7.771624 5.645963 5.439371 8.855181 3.721435 5.968475 4.411062 9.104894 2.434668 9.614880 9.917091 10.679912 0.000000 3.031662 2.117232 4.089886 6.247939 2.482483 4.919832 4.637483 6.333114 7.214785 3.370091 4.633969 6.170489 1.105174 2.207673 2.222288 2.998539 2.641372 4.312866 3.657737 4.932996 2.593218 5.024613 4.831861 4.013960 6.253307 7.255450 0.000000 2.106373 2.552591 2.676279 7.462303 3.599001 5.628358 4.304416 8.375980 8.708236 4.273091 6.025434 7.883388 2.190414 1.106770 2.960033 3.059780 2.176296 5.561102 4.685609 6.438374 3.300599 6.088012 3.759480 4.366695 4.670800 8.341675 3.052540 0.000000 2.920773 2.454645 5.315956 5.269280 4.636172 3.104010 6.032867 6.753968 7.616954 3.419715 5.613761 6.581746 2.164829 2.905100 1.102767 2.168861 4.375902 4.074403 4.570831 5.346429 3.859986 3.934890 6.017050 4.630475 7.109291 5.817927 3.069671 3.022394 0.000000 3.328406 2.970247 5.716218 4.252335 4.607392 2.613866 5.906818 5.206214 6.362664 2.655222 4.509401 5.207771 2.219115 3.395912 1.098060 2.213732 4.531104 2.975860 3.750554 4.105158 4.126112 3.007965 6.227612 5.101423 7.532895 4.997396 2.474994 4.006965 1.778759 0.000000 2.095622 4.365331 5.004704 4.220307 6.098960 2.520589 4.964292 5.914580 6.113662 2.108632 4.282937 5.352807 3.350756 3.238172 2.209582 1.100203 4.489960 2.826525 3.282671 4.045770 5.674643 2.926743 5.157320 6.727088 6.099510 5.040210 4.036074 3.602120 2.371636 2.798856 0.000000 2.735292 3.992713 2.126531 7.300685 3.559734 6.290477 2.343771 7.092009 7.214134 3.711576 4.264119 6.516160 2.865173 2.190637 3.893424 3.622128 1.103972 4.989576 3.177031 5.186669 4.193087 6.130701 2.538813 5.680846 4.019923 8.551770 2.542667 3.103449 4.728959 4.471240 4.613943 0.000000 3.432142 3.325094 2.076159 8.515713 2.456343 7.116490 3.683553 8.568885 8.902832 5.017845 5.978278 8.111129 2.862900 2.169148 4.274962 4.443198 1.100477 6.320797 4.813494 6.755678 3.119031 7.237011 3.256519 4.450833 4.422648 9.619001 2.807310 2.521782 4.811721 4.998187 5.356095 1.805552 0.000000 2.545342 5.276127 3.540642 5.619817 5.585733 5.164073 2.083414 5.426316 5.063780 2.188212 2.172803 4.566061 3.812421 3.277704 3.921787 2.904694 3.111261 3.305346 1.089828 3.223228 5.948184 4.652163 3.044975 7.419942 4.355241 7.000220 3.621718 4.259736 4.858072 4.297726 3.670862 2.398290 4.104965 0.000000 6.466113 2.832563 7.037894 9.190250 3.044070 7.393159 8.490942 9.687468 11.074290 7.244660 8.802280 9.885213 4.164882 5.248490 4.959208 6.381004 5.824711 7.928325 7.862805 8.816071 2.146015 8.027346 8.255304 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6.594832 4.797836 10.058223 3.303231 10.384329 10.893891 11.445699 1.097944 8.118827 9.339271 6.876972 5.948516 6.016718 9.336087 10.500828 7.657375 10.614768 11.930312 10.905815 12.365493 11.173620 11.713538 0.000000 6.985986 7.490982 9.806700 2.130655 9.209649 2.728084 9.286671 4.365863 5.719134 5.195681 6.172890 4.834467 6.849932 7.726454 5.431899 5.532880 8.864023 4.054034 6.300243 4.864898 8.667379 2.710814 9.892444 9.359434 11.028419 1.102578 7.015297 8.262658 5.528902 4.665472 5.222214 8.605138 9.528755 7.314409 9.017877 10.418735 9.333115 11.847939 10.756821 11.454195 1.816266 0.000000 6.816332 8.044080 9.706371 2.129843 9.886197 2.767537 9.074742 4.963826 5.604686 5.168789 6.190827 5.008962 7.275276 7.827932 5.773626 5.452958 9.001060 4.104114 6.267474 4.940545 9.340966 2.754100 9.640529 10.115335 10.594029 1.102763 7.601753 8.283860 5.788251 5.294145 4.847042 8.803172 9.802370 7.235170 9.942417 11.181323 9.966343 11.481863 10.184043 10.960969 1.817315 1.801385 0.000000 C14H17N3O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1644999999998 AuxInfo=1/0/N:25,24,26,15,17,19,23,21,13,14,16,18,20,22,11,10,12,7,5,6,8,9,4,3,2,1/E:(21,22)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s9;s2;s1s13;s13;s1s10s15;s3s14;s10;s10s11;s11s12s18;s2s5;s4s6s18;s3s7;s21;s23;s4;s13;s14;s15;s15;s16;s17;s17;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2549343 0.1224508 0.0958292 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= 18145 NPrTT= 94125 LenC2= 14807 LenP2D= 45397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.40D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 279 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1382.57511453111 -1382.61682031318 -0.041705782075 -1376.44738765925 6.169432653932 -1382.61774483787 -6.170357178614 -1382.99449016611 -0.376745328247 -1382.76788304928 0.226607116836 -1382.99451766879 -0.226634619512 -1383.18202130806 -0.187503639271 -1383.20651801812 -0.024496710058 -1383.21565016155 -0.009132143430 -1383.21586495110 -0.000214789557 -1383.21591790630 -0.000052955201 -1383.21592848450 -0.000010578200 -1383.21581995919 0.000108525319 -1383.21581784631 0.000002112878 -1383.21581742621 0.000000420100 -1383.21581896315 -0.000001536947 -1383.21582277283 -0.000003809670 -1383.21582282099 -0.000000048165 -1383.21582282488 -0.000000003885 -1383.21582282503 -0.000000000158 -1383.21582282512 -0.000000000086 -1383.21582283 22 1.377349503919e+03 -8.140899693221e+03 2.929706713621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.45D+02 8.81D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.09D+03 1.13D+01. 129 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.90D+00 9.49D-02. 129 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.83D-03 2.96D-03. 109 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.43D-07 4.69D-05. 18 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.34D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.27D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 646 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.577 -1.147 217.205 -6.145 14.557 154.339 396.093 -17.702 438.053 -28.315 53.592 309.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6410.700S 2018-03-24T23:36:52.000+01:00 -18.83608 -18.82749 -18.82054 -18.80779 -18.80143 -18.80079 -18.79064 -18.78239 -18.77572 -14.21118 -14.09667 -14.02361 -10.05998 -10.05972 -10.04624 -10.03104 -10.00105 -9.99701 -9.99144 -9.98708 -9.97990 -9.97353 -9.96406 -9.93838 -9.93083 -9.91735 -1.11035 -1.03777 -1.03201 -1.02262 -0.99820 -0.97009 -0.96044 -0.95478 -0.95209 -0.94592 -0.85148 -0.76648 -0.75680 -0.74345 -0.71234 -0.70189 -0.69307 -0.66607 -0.65070 -0.60208 -0.59192 -0.58705 -0.55535 -0.54269 -0.52681 -0.52143 -0.50736 -0.48776 -0.47828 -0.47258 -0.46926 -0.46496 -0.45847 -0.44763 -0.44511 -0.43943 -0.43751 -0.43505 -0.43124 -0.42588 -0.42102 -0.41897 -0.40743 -0.40117 -0.39348 -0.39260 -0.38779 -0.37777 -0.37661 -0.37072 -0.36775 -0.36353 -0.35578 -0.34138 -0.32867 -0.32420 -0.32125 -0.31413 -0.28854 -0.28501 -0.27820 -0.27468 -0.26958 -0.26229 -0.25668 -0.25546 -0.25345 -0.24902 -0.24393 -0.24145 -0.22730 -0.13212 -0.09580 -0.07599 -0.05942 -0.03176 -0.01064 0.01568 0.02787 0.03151 0.04803 0.05437 0.06435 0.07268 0.07696 0.08222 0.08785 0.09518 0.10094 0.10147 0.10947 0.11671 0.12013 0.12332 0.12614 0.13344 0.13634 0.14103 0.14425 0.15020 0.15377 0.15643 0.16183 0.16525 0.16855 0.17080 0.17491 0.17514 0.18256 0.19337 0.20104 0.20402 0.21571 0.22306 0.22871 0.23101 0.23415 0.23735 0.23806 0.24141 0.24327 0.24905 0.25295 0.25621 0.26515 0.27037 0.27817 0.28308 0.28971 0.29535 0.29992 0.30885 0.31383 0.31932 0.32251 0.33226 0.34789 0.34992 0.35252 0.36151 0.36633 0.37430 0.38293 0.38435 0.39101 0.39761 0.40609 0.42179 0.42304 0.43611 0.44178 0.45493 0.46438 0.47530 0.47686 0.47960 0.48508 0.50456 0.51026 0.51602 0.52086 0.52700 0.54690 0.55482 0.56239 0.56865 0.59524 0.59863 0.60687 0.62191 0.62609 0.63568 0.65796 0.66731 0.67272 0.68967 0.70309 0.70886 0.71859 0.72743 0.74855 0.75750 0.76823 0.78499 0.79276 0.79743 0.80565 0.81520 0.82189 0.83720 0.83949 0.84894 0.85953 0.86020 0.86773 0.88336 0.88463 0.90533 0.91025 0.91631 0.94150 0.94753 0.96830 0.99194 0.99722 1.00595 1.01682 1.03120 1.03780 1.04079 1.05243 1.06126 1.06396 1.07459 1.08537 1.09112 1.11254 1.12284 1.13961 1.16138 1.16618 1.18553 1.20728 1.21730 1.25472 1.26973 1.28128 1.31876 1.32548 1.41221 1.42353 1.47125 1.51082 1.59553 1.61972 1.65260 1.67344 1.71031 1.72172 1.73105 1.76524 1.78306 22.29001 22.34188 22.35071 22.40991 22.45251 22.49587 22.49916 22.54606 22.57193 22.58493 22.59641 22.59921 22.63418 22.65418 31.32037 31.46020 31.53385 41.46018 41.47842 41.48726 41.49137 41.49932 41.51894 41.53113 41.53627 41.55258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O O O N N N C C 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 H -0.277653 -0.257759 -0.247010 -0.256075 -0.245203 -0.270729 -0.261149 -0.187510 -0.161959 -0.200330 -0.044759 0.064029 -0.065626 -0.036571 -0.501084 -0.046083 -0.355412 0.155092 -0.198880 0.077157 0.300536 0.221227 0.328527 -0.754928 -0.751649 -0.494106 0.264546 0.248792 0.264728 0.273862 0.286377 0.236768 0.285027 0.353156 0.256811 0.251950 0.252888 0.250895 0.255373 0.250933 0.248847 0.244149 0.242806 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 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O N N N C C C C C C C C C C C C C C -0.277653 -0.257759 -0.247010 -0.256075 -0.245203 -0.270729 -0.261149 -0.187510 -0.161959 -0.200330 -0.044759 0.064029 0.198921 0.212220 0.037506 0.240294 0.166383 0.155092 0.154276 0.077157 0.300536 0.221227 0.328527 0.006721 0.005552 0.241696 0.00000 2.37699545e+00 -2.19849103e+00 -1.89550382e+00 2.49576955e+02 -1.14744663e+00 2.17204564e+02 -6.14469916e+00 1.45568434e+01 1.54338514e+02 -9.0954 -6.2333 -2.9187 -0.0008 -0.0004 0.0001 15.7184 19.6795 34.7865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0056 19.5882 34.7129 36.4227 47.9129 53.0240 57.1982 62.0926 65.5691 69.0051 79.0127 80.3771 92.0721 99.6886 106.2706 122.1088 138.2094 150.0090 179.7368 200.0184 211.7553 236.9522 242.2174 251.6476 280.7510 297.8144 321.7080 336.6642 374.0951 387.4036 398.4589 436.7727 468.6723 477.4607 505.7857 547.5772 566.8642 569.5244 578.7504 616.4746 622.8155 641.1056 661.3421 681.6169 707.6308 740.6532 747.7482 755.8179 762.8314 782.4464 807.6946 834.2990 900.7887 907.0348 911.5416 930.3585 950.6587 973.8936 984.3150 1003.8768 1009.3905 1015.3237 1039.7967 1043.9918 1045.7901 1060.4635 1078.2364 1095.4165 1113.6551 1116.0695 1151.9223 1168.1452 1185.5735 1195.4458 1202.2233 1203.4448 1226.6158 1240.2495 1248.5687 1263.1411 1280.9318 1286.2450 1299.1520 1303.2026 1326.8402 1334.5953 1353.6610 1372.9837 1379.3859 1386.7909 1387.9447 1388.2269 1416.6126 1425.9356 1452.2800 1452.5000 1453.4373 1454.2415 1454.2682 1455.4003 1457.5536 1460.3970 1497.0061 1606.5546 1652.1180 1655.8061 3007.6668 3008.6896 3008.8895 3019.2311 3037.5679 3042.2236 3054.2282 3087.4239 3100.0645 3101.5379 3112.4024 3122.8753 3136.5041 3144.4415 3145.2135 3160.4710 3194.6491 7.5388 5.6336 3.6204 1.4325 4.2426 5.4482 3.9819 3.6006 2.9762 1.4007 1.4509 3.8336 3.1035 4.7108 6.5646 5.4046 7.1617 5.3803 4.6967 6.1132 6.5929 7.7686 6.2655 7.5016 4.0897 5.1351 5.2751 5.4736 4.8780 3.1955 5.2219 4.3050 4.3650 5.7213 2.9984 4.2448 3.3423 5.3077 4.0391 4.4860 5.8706 4.4453 6.3873 6.6684 10.5551 6.2055 8.7501 10.4630 7.8564 4.3524 3.8933 5.5294 2.4543 1.3508 5.8770 3.9774 4.2359 4.9520 2.2565 2.2032 3.2557 2.5853 2.9115 1.6694 1.7429 3.8693 4.6778 4.1349 1.2611 2.1794 1.4630 1.7271 2.2533 2.5873 5.0248 3.6206 2.0517 1.4116 1.2115 2.0115 1.6157 4.3038 1.6793 2.1420 5.3894 1.2996 1.3022 1.4119 1.7178 1.2756 6.7299 1.3345 1.6691 1.7164 1.0572 1.0799 1.0690 1.0537 1.0507 1.0588 1.0941 1.0539 7.3922 10.0709 9.7815 9.1655 1.0388 1.0382 1.0297 1.0849 1.0690 1.0779 1.0650 1.0883 1.0939 1.0947 1.1049 1.1046 1.1013 1.1023 1.1022 1.1048 1.1050 0.0010 0.0013 0.0026 0.0011 0.0057 0.0090 0.0077 0.0082 0.0075 0.0039 0.0053 0.0146 0.0155 0.0276 0.0437 0.0475 0.0806 0.0713 0.0894 0.1441 0.1742 0.2570 0.2166 0.2799 0.1899 0.2683 0.3217 0.3655 0.4022 0.2826 0.4885 0.4839 0.5649 0.7685 0.4519 0.7499 0.6328 1.0143 0.7971 1.0045 1.3417 1.0765 1.6460 1.8254 3.1141 2.0057 2.8825 3.5216 2.6936 1.5700 1.4965 2.2676 1.1733 0.6548 2.8771 2.0284 2.2555 2.7673 1.2881 1.3082 1.9544 1.5703 1.8547 1.0720 1.1231 2.5637 3.2042 2.9233 0.9215 1.5994 1.1438 1.3885 1.8660 2.1785 4.2790 3.0894 1.8188 1.2793 1.1127 1.8909 1.5620 4.1952 1.6699 2.1433 5.5902 1.3638 1.4058 1.5682 1.9257 1.4454 7.6384 1.5153 1.9735 2.0562 1.3137 1.3424 1.3305 1.3129 1.3092 1.3214 1.3695 1.3243 9.7605 15.3147 15.7303 14.8056 5.5364 5.5370 5.4927 5.8266 5.8116 5.8778 5.8534 6.1119 6.1942 6.2042 6.3064 6.3467 6.3835 6.4215 6.4239 6.5016 6.6442 0.8195 0.9181 0.6056 1.6034 0.8472 0.5609 2.0381 0.2554 1.8429 0.5415 0.8318 0.7845 0.7591 4.2001 7.1176 1.5864 2.2826 6.2901 1.9034 5.3302 0.7450 2.9824 6.8798 1.4871 10.2097 22.5085 5.6567 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