Gaussian 09 GINC-KIMIK2027 CBGUSER 000208888 EM64L-G09RevD.01 12-Nov-2017 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 675.8145000000003 0 1 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26978.inp" -scrdir="/scratch/" chk=000208888.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 000208888 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 79 79 79 79 16 16 16 16 16 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 22 23 28 29 16 18 17 19 16 17 30 42 31 43 30 31 14 15 32 33 16 34 35 17 36 37 20 22 21 23 24 30 25 31 26 27 28 38 29 39 28 40 29 41 1.8984 1.8947 1.9015 1.8996 1.4139 1.383 1.4316 1.3743 1.1966 1.1935 1.3793 0.9973 1.3758 0.9988 1.2101 1.2116 1.5316 1.5316 1.1148 1.1102 1.4994 1.1126 1.1161 1.492 1.1174 1.1194 1.4082 1.4067 1.41 1.4079 1.407 1.4767 1.4062 1.4763 1.3943 1.394 1.3941 1.0987 1.3949 1.0991 1.4029 1.0965 1.4027 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 30 31 14 14 14 15 15 32 13 13 13 16 16 34 13 13 13 17 17 36 5 5 7 6 6 8 5 5 20 6 6 21 18 18 24 19 19 25 1 1 18 2 2 19 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 9 9 11 10 10 12 5 6 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 18 19 42 43 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 7 14 14 8 15 15 20 22 22 21 23 23 24 30 30 25 31 31 18 26 26 19 27 27 28 38 38 29 39 39 28 40 40 29 41 41 24 26 26 25 27 27 11 20 20 12 21 21 120.4857 121.3583 112.0254 112.1012 111.6245 109.1411 109.5882 109.877 110.2483 106.2095 110.8491 111.5033 110.0098 108.8908 109.4537 106.0021 110.9267 111.8718 111.28 107.867 110.1449 104.5204 121.1686 106.7967 131.9754 120.0364 105.5496 134.3863 120.5544 117.8597 121.4001 120.6009 118.4407 120.7254 118.6266 120.8049 120.5676 118.9116 120.4931 120.5945 120.594 119.9219 119.4729 119.664 120.2813 120.0539 119.6225 119.1317 121.2458 119.7189 119.112 121.1689 119.2022 120.3297 120.4679 119.0174 120.4673 120.5149 119.2985 119.0271 121.6744 119.3684 119.0618 121.5698 118.9985 110.7326 130.2681 119.289 110.9683 129.7423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 19 19 17 17 42 42 43 43 15 15 15 32 32 32 33 33 33 14 14 14 32 32 32 33 33 33 13 13 34 34 35 35 13 13 36 36 37 37 5 5 22 22 5 5 20 20 6 6 23 23 6 6 21 21 18 18 30 30 18 18 24 24 19 19 31 31 19 19 25 25 1 1 18 18 2 2 19 19 20 20 38 38 21 21 39 39 22 22 40 40 23 23 41 41 5 5 5 5 6 6 6 6 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 16 16 18 18 17 17 19 19 30 30 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 30 30 30 30 25 25 25 25 31 31 31 31 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 7 14 20 22 8 15 21 23 11 20 12 21 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 5 7 5 7 5 7 6 8 6 8 6 8 24 30 24 30 1 26 1 26 25 31 25 31 2 27 2 27 28 38 28 38 9 11 9 11 29 39 29 39 10 12 10 12 28 40 28 40 29 41 29 41 3 26 3 26 4 27 4 27 3 24 3 24 4 25 4 25 -1.2025 -178.7213 -81.2909 103.5942 -18.2482 163.4037 -76.005 109.5009 0.7243 -179.5616 -0.0189 -179.8218 60.8671 -60.6271 -177.937 -60.7836 177.7222 60.4123 -176.7057 61.8001 -55.5097 -175.1676 64.3379 -52.168 -53.9434 -174.438 69.0561 62.7844 -57.7102 -174.2161 65.7718 -111.3722 -171.211 11.645 -55.7514 127.1045 126.8365 -51.1623 -110.322 71.6792 3.1841 -174.8146 -175.3051 4.3546 -0.3654 179.2942 -3.3449 175.4368 -178.4163 0.3655 -173.7813 5.9015 0.5862 -179.7309 -6.4933 173.8279 179.0198 -0.659 0.0709 -179.9392 -179.5896 0.4003 -176.5506 3.1216 3.1025 -177.2253 -0.2352 179.6016 -179.9178 -0.081 -168.9431 11.2806 10.7344 -169.0419 178.7222 -1.4721 -0.0678 179.7378 -179.3072 0.4512 0.3696 -179.8719 -179.8564 0.2236 0.1539 -179.7661 -179.9984 -0.0444 0.1682 -179.8778 179.8541 -0.2257 0.0487 179.9689 179.9325 -0.0216 0.1742 -179.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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= 21321 NPrTT= 107580 LenC2= 17140 LenP2D= 51726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 4.41D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00183 0.00334 0.00454 0.00776 0.01014 0.01490 0.01514 0.01703 0.01743 0.01901 0.01965 0.01965 0.02010 0.02014 0.02042 0.02064 0.02069 0.02077 0.02086 0.02098 0.02101 0.02107 0.02111 0.02120 0.02134 0.02150 0.02222 0.03525 0.03914 0.04086 0.04336 0.04852 0.04921 0.05115 0.05172 0.05627 0.06320 0.06641 0.07107 0.08206 0.09534 0.09775 0.11906 0.13054 0.13313 0.15771 0.15927 0.15998 0.16000 0.16009 0.16017 0.17686 0.18188 0.18311 0.18436 0.18697 0.20969 0.22164 0.22625 0.23176 0.23506 0.23520 0.23544 0.23907 0.24580 0.24937 0.24951 0.24981 0.24995 0.24999 0.25000 0.25030 0.25052 0.25197 0.25324 0.25453 0.25822 0.26619 0.27410 0.28679 0.29313 0.30809 0.31305 0.31758 0.31939 0.32190 0.32297 0.32549 0.32769 0.33761 0.33818 0.34040 0.34073 0.34691 0.34992 0.35646 0.36139 0.38104 0.39893 0.41971 0.42232 0.42735 0.43649 0.44109 0.44953 0.45420 0.45719 0.46142 0.46320 0.47046 0.47657 0.48018 0.48371 0.48970 0.49069 0.50436 0.56245 0.57031 0.96729 0.98660 1.04549 1.05423 RFO step: Lambda=-2.85643811D-08. 1 2 0.00064128 0.00000026 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.67928 3.67807 3.69472 3.69482 2.73642 2.65175 2.73608 2.64923 2.33920 2.33882 2.64930 1.87927 2.64981 1.87928 2.36933 2.36924 2.92188 2.91218 2.08529 2.08779 2.85731 2.08636 2.09270 2.84711 2.09514 2.08800 2.69711 2.67667 2.69708 2.67590 2.68291 2.81909 2.68313 2.81902 2.66243 2.66174 2.65131 2.06192 2.65155 2.06202 2.66617 2.06472 2.66649 2.06465 2.08733 2.08868 1.89773 1.89777 1.95537 1.91274 1.89604 1.91600 1.91326 1.86827 2.01358 1.94408 1.90917 1.86799 1.84220 1.87996 1.96689 1.94132 1.94520 1.85160 1.89409 1.85910 2.12466 1.91495 2.24356 2.13006 1.89658 2.25636 2.13372 2.06769 2.07950 2.13817 2.06371 2.07895 2.08680 2.11661 2.07919 2.08680 2.11548 2.08043 2.09037 2.07420 2.11862 2.08992 2.07313 2.12011 2.09167 2.07258 2.11890 2.09147 2.07279 2.11891 2.07006 2.09940 2.11370 2.06891 2.10037 2.11388 2.08683 2.07671 2.11963 2.08757 2.07556 2.12006 2.11281 1.94891 2.22137 2.11283 1.94845 2.22183 -0.20924 2.92984 -1.18096 2.03370 -0.21176 2.94894 -1.18437 2.03163 0.01764 -3.13797 0.01540 -3.13896 1.08651 -1.04734 -3.12362 -1.04470 3.10463 1.02835 -3.08043 1.06890 -1.00738 3.07297 0.99614 -1.07573 -1.08086 3.12550 1.05362 0.96668 -1.11014 3.10117 0.74708 -2.39724 2.92113 -0.22319 -1.36273 1.77613 2.85052 -0.27015 -1.30431 1.85820 0.68754 -2.43314 -3.08074 0.02388 -0.01270 3.09192 -0.06808 3.07593 -3.13892 0.00509 -3.07720 0.03115 -0.01063 3.09771 -0.07601 3.07341 3.13740 0.00364 0.00907 -3.14016 -3.09635 0.03760 -3.12541 0.00109 -0.02063 3.10587 0.00842 -3.14018 -3.10060 0.03398 -3.12117 0.00667 -0.01270 3.11514 -3.13302 0.00198 0.00617 3.14118 -3.12826 0.00615 0.00558 3.13999 3.13903 0.00242 0.00528 -3.13133 3.13968 0.00096 0.00528 -3.13343 3.13654 -0.01002 0.00159 3.13822 3.13651 -0.00794 0.00216 3.14090 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00019 0.00023 -0.00027 -0.00033 -0.00036 -0.00014 0.00070 0.00066 0.00004 0.00002 -0.00001 -0.00010 -0.00026 -0.00010 -0.00025 -0.00022 -0.00006 -0.00020 -0.00027 -0.00011 -0.00025 0.00008 0.00004 0.00000 0.00001 -0.00003 -0.00007 0.00007 0.00003 -0.00001 0.00081 0.00086 0.00067 0.00072 0.00088 0.00093 -0.00035 -0.00011 -0.00031 -0.00007 -0.00029 -0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00008 0.00002 -0.00014 -0.00003 -0.00006 -0.00017 -0.00002 -0.00013 -0.00001 0.00002 -0.00005 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00012 0.00010 0.00013 0.00011 0.00003 0.00002 0.00014 0.00013 -0.00020 -0.00030 -0.00031 -0.00042 0.00012 0.00011 0.00002 0.00001 0.00008 0.00005 0.00005 0.00002 0.00000 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00001 3.67928 3.67813 3.69475 3.69485 2.73633 2.65182 2.73631 2.64914 2.33922 2.33876 2.64934 1.87927 2.64978 1.87927 2.36932 2.36929 2.92198 2.91223 2.08530 2.08776 2.85737 2.08634 2.09266 2.84709 2.09512 2.08801 2.69711 2.67664 2.69713 2.67590 2.68292 2.81908 2.68315 2.81899 2.66244 2.66173 2.65131 2.06192 2.65152 2.06202 2.66616 2.06471 2.66651 2.06464 2.08731 2.08869 1.89772 1.89778 1.95539 1.91268 1.89605 1.91599 1.91324 1.86834 2.01341 1.94408 1.90912 1.86796 1.84233 1.88010 1.96683 1.94136 1.94521 1.85164 1.89406 1.85911 2.12470 1.91499 2.24349 2.13002 1.89655 2.25642 2.13369 2.06768 2.07954 2.13827 2.06367 2.07889 2.08677 2.11662 2.07921 2.08682 2.11550 2.08039 2.09035 2.07422 2.11861 2.08991 2.07307 2.12017 2.09166 2.07260 2.11890 2.09147 2.07278 2.11892 2.07003 2.09941 2.11373 2.06889 2.10039 2.11388 2.08680 2.07671 2.11966 2.08758 2.07554 2.12006 2.11280 1.94889 2.22140 2.11280 1.94848 2.22183 -0.20906 2.93007 -1.18124 2.03337 -0.21212 2.94879 -1.18367 2.03229 0.01768 -3.13795 0.01540 -3.13906 1.08625 -1.04744 -3.12387 -1.04493 3.10457 1.02815 -3.08071 1.06879 -1.00763 3.07305 0.99618 -1.07573 -1.08085 3.12547 1.05355 0.96675 -1.11011 3.10116 0.74789 -2.39638 2.92180 -0.22247 -1.36185 1.77706 2.85018 -0.27026 -1.30462 1.85813 0.68724 -2.43319 -3.08079 0.02384 -0.01269 3.09194 -0.06816 3.07595 -3.13906 0.00506 -3.07726 0.03098 -0.01065 3.09758 -0.07602 3.07343 3.13735 0.00361 0.00909 -3.14012 -3.09634 0.03763 -3.12529 0.00119 -0.02050 3.10598 0.00846 -3.14016 -3.10046 0.03411 -3.12137 0.00637 -0.01301 3.11472 -3.13290 0.00209 0.00619 3.14118 -3.12818 0.00620 0.00562 3.14001 3.13903 0.00238 0.00527 -3.13138 3.13968 0.00096 0.00530 -3.13342 3.13651 -0.01000 0.00157 3.13825 3.13647 -0.00797 0.00214 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.003458 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.170316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 22 23 28 29 16 18 17 19 16 17 30 42 31 43 30 31 14 15 32 33 16 34 35 17 36 37 20 22 21 23 24 30 25 31 26 27 28 38 29 39 28 40 29 41 1.947 1.9464 1.9552 1.9552 1.4481 1.4032 1.4479 1.4019 1.2379 1.2377 1.4019 0.9945 1.4022 0.9945 1.2538 1.2537 1.5462 1.5411 1.1035 1.1048 1.512 1.1041 1.1074 1.5066 1.1087 1.1049 1.4272 1.4164 1.4272 1.416 1.4197 1.4918 1.4199 1.4918 1.4089 1.4085 1.403 1.0911 1.4031 1.0912 1.4109 1.0926 1.411 1.0926 -DE/DX = 0.0|-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 = -0.0001|-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 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 16 17 30 31 14 14 14 15 15 32 13 13 13 16 16 34 13 13 13 17 17 36 5 5 7 6 6 8 5 5 20 6 6 21 18 18 24 19 19 25 1 1 18 2 2 19 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 9 9 11 10 10 12 5 6 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 18 19 42 43 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 7 14 14 8 15 15 20 22 22 21 23 23 24 30 30 25 31 31 18 26 26 19 27 27 28 38 38 29 39 39 28 40 40 29 41 41 24 26 26 25 27 27 11 20 20 12 21 21 119.5954 119.6724 108.732 108.7343 112.0346 109.5919 108.6352 109.7789 109.6218 107.0443 115.3697 111.3876 109.3873 107.0277 105.5505 107.7139 112.6946 111.2295 111.4517 106.0888 108.5232 106.5186 121.7342 109.7188 128.5467 122.0433 108.6661 129.2797 122.2532 118.4698 119.1468 122.5079 118.2419 119.1153 119.5648 121.2731 119.1288 119.5651 121.208 119.1999 119.7692 118.8428 121.3879 119.7434 118.7815 121.4735 119.8439 118.7503 121.4042 119.8321 118.7621 121.4045 118.6056 120.2869 121.1064 118.54 120.3426 121.1161 119.5668 118.9868 121.4458 119.6089 118.9206 121.4703 121.055 111.6641 127.2753 121.0561 111.6377 127.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 19 19 17 17 42 42 43 43 15 15 15 32 32 32 33 33 33 14 14 14 32 32 32 33 33 33 13 13 34 34 35 35 13 13 36 36 37 37 5 5 22 22 5 5 20 20 6 6 23 23 6 6 21 21 18 18 30 30 18 18 24 24 19 19 31 31 19 19 25 25 1 1 18 18 2 2 19 19 20 20 38 38 21 21 39 39 22 22 40 40 23 23 41 5 5 5 5 6 6 6 6 9 9 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 16 16 18 18 17 17 19 19 30 30 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 30 30 30 30 25 25 25 25 31 31 31 31 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 7 14 20 22 8 15 21 23 11 20 12 21 16 34 35 16 34 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0.091 179.8069 179.709 -0.4547 0.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 675.8145000000003 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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4.408917 5.917370 7.209761 4.724114 7.427862 3.508770 7.774999 1.416027 9.197305 2.451295 7.250654 0.000000 4.764599 8.672758 2.915173 14.235880 3.759477 8.552329 4.408327 8.833760 2.701293 12.547184 3.696386 10.358862 6.589573 5.847945 7.065944 4.520506 8.143232 2.460140 9.805725 1.419737 11.023175 2.817674 10.013527 0.000000 7.844118 4.763085 13.632265 2.915920 8.919855 3.760106 9.608235 4.424265 13.240159 2.702303 11.332300 3.697375 7.010179 8.330450 5.847595 8.930870 4.526059 9.878595 2.460232 11.269202 1.419852 9.604028 2.816833 12.260091 0.000000 2.902127 6.706622 2.913212 12.428514 3.725130 7.199139 4.790807 7.931209 5.009479 11.453362 5.203893 9.441939 6.349747 6.076794 6.351330 4.755585 7.147150 2.463738 8.302199 2.845710 9.636135 1.408895 8.256364 2.454459 10.743244 0.000000 6.681617 2.900373 12.298800 2.912439 8.459971 3.721826 9.523205 4.798196 12.745430 5.010574 11.114336 5.204471 7.220684 8.556932 6.054315 8.828025 4.754095 9.150876 2.464103 10.571136 2.846246 8.575944 1.408534 11.353329 2.455012 9.517742 0.000000 4.220193 8.076556 1.955163 13.780532 4.223369 8.390445 5.040104 8.941876 4.103311 12.566215 4.894674 10.468821 7.038417 6.516971 7.263683 5.142027 8.196364 2.822275 9.555762 2.442663 10.855093 2.424657 9.587081 1.403014 12.011098 1.410875 10.870806 0.000000 7.794228 4.218381 13.508040 1.955213 9.277529 4.221643 10.173396 5.053111 13.605669 4.104475 11.830638 4.895385 7.673834 9.031464 6.505801 9.480722 5.144408 10.100225 2.822196 11.516019 2.442726 9.651127 2.423670 12.393640 1.403138 10.676808 1.411047 12.003866 0.000000 5.461057 9.052384 5.415918 14.137959 2.951991 8.157933 3.321915 7.938717 1.401947 11.660472 1.253795 9.402062 5.256233 4.205676 6.154018 3.233108 7.387949 2.544222 9.490391 1.491797 10.507721 3.829863 10.005902 2.510586 11.841771 4.336469 11.392511 3.799532 12.225049 0.000000 7.293874 5.459096 12.948113 5.417928 7.597467 2.955326 7.888402 3.332125 11.762508 1.402220 9.704328 1.253749 5.330853 6.474913 4.221277 7.270154 3.239033 8.732057 2.543367 10.027783 1.491761 8.768154 3.828767 11.173364 2.511569 10.052704 4.337158 11.170294 3.800300 10.369911 0.000000 4.167214 5.576866 8.480625 9.626423 2.536705 4.006987 4.057433 3.013896 6.347024 7.143183 4.317709 5.123097 1.103488 2.180055 2.177945 2.845209 2.807257 3.844845 5.142862 4.874342 5.978308 4.494134 5.860197 6.161762 7.254490 5.860910 7.156569 6.559053 7.750078 4.984906 5.889854 0.000000 5.608683 6.467989 10.021907 9.552914 3.865461 4.143546 4.557679 2.768817 7.339915 6.185707 5.088873 4.176750 1.104810 2.168647 2.176914 3.507879 2.754721 5.265199 5.178376 6.182906 5.610178 6.025206 6.223135 7.554238 6.918601 7.420526 7.424613 8.072367 7.704662 6.017071 5.106718 1.775663 0.000000 5.607459 7.568424 9.170803 11.133545 3.343867 5.170734 2.617871 4.828616 6.118951 7.396580 3.971200 5.131020 2.203340 1.104053 2.831047 2.117273 4.212788 4.557538 6.466034 5.210478 6.968418 5.536393 7.545024 6.572836 8.380403 6.833249 8.861941 7.257197 9.208893 4.884979 6.305494 3.106541 2.532940 0.000000 5.599425 7.833812 8.611198 11.760068 2.770197 5.875264 3.025641 5.043674 5.074741 8.429384 2.766814 6.238832 2.180332 1.107409 3.510787 2.100086 4.709261 3.989139 7.139750 4.426025 7.781629 5.185924 8.055444 5.844571 9.150790 6.437259 9.381634 6.692333 9.851102 3.854620 7.299685 2.503313 2.481449 1.785861 0.000000 4.849676 5.527444 9.800022 8.602108 4.106608 2.726309 4.032180 3.062338 8.020835 5.120349 5.998799 2.813699 2.200329 2.806347 1.108701 3.460305 2.103560 5.301197 3.960934 6.445953 4.429080 5.692810 5.141963 7.675941 5.848484 7.052877 6.403377 7.920967 6.678337 6.657238 3.886982 3.107385 2.558762 2.625864 3.815847 0.000000 3.082218 4.418493 8.246429 8.641551 2.921910 2.478956 3.511577 3.242809 7.158895 6.214244 5.392711 4.067172 2.200265 2.843951 1.104923 2.832165 2.132719 3.926673 3.875392 5.238613 4.849829 4.064444 4.656280 6.344244 6.202943 5.414049 6.049477 6.402225 6.689309 5.776146 4.840560 2.540782 3.105435 3.216346 3.852016 1.773892 0.000000 5.855678 9.756403 3.035426 15.309318 4.639634 9.583593 5.069677 9.774210 2.289110 13.507975 3.947063 11.290789 7.408323 6.544616 7.992398 5.267390 9.115488 3.441998 10.853463 2.167123 12.048557 3.908718 11.088414 1.091122 13.302418 3.448051 12.431627 2.180453 13.461029 2.693440 12.146726 6.998915 8.318824 7.224046 6.409739 8.563648 7.323099 0.000000 8.849713 5.854222 14.639121 3.036629 9.753874 4.641401 10.322839 5.087745 14.043139 2.291063 12.062834 3.948834 7.663666 8.956369 6.552030 9.662036 5.275032 10.773727 3.442207 12.144698 2.167397 10.570402 3.907933 13.182090 1.091174 11.741082 3.448576 12.986560 2.180611 12.641462 2.695189 7.990456 7.451395 8.912780 9.751932 6.428606 7.008486 14.210022 0.000000 2.997635 6.450790 3.023769 12.207267 4.596468 7.356798 5.655052 8.296157 6.069750 11.663658 6.280493 9.767049 7.034489 6.911030 6.852755 5.627799 7.495436 3.451245 8.342705 3.938303 9.718726 2.175190 8.129875 3.446264 10.732443 1.092600 9.310473 2.185665 10.538315 5.428955 10.270030 6.532644 8.110432 7.646448 7.355193 7.559449 5.856072 4.355650 11.762536 0.000000 6.961414 2.996360 12.374843 3.022510 9.004340 4.592441 10.190078 5.659925 13.212944 6.070927 11.703946 6.281066 8.008259 9.333776 6.883281 9.500070 5.624518 9.572871 3.451656 10.981793 3.938806 8.871458 2.175429 11.659668 3.446760 9.692428 1.092566 11.068925 2.185895 11.893211 5.429650 7.836983 8.274844 9.710659 10.139352 7.313368 6.773461 12.741695 4.356095 9.377116 0.000000 7.406833 10.996904 6.279263 16.009423 4.859946 10.011737 4.843233 9.618705 0.994469 13.293493 2.371855 11.027745 6.843312 5.657701 7.888575 4.916537 9.150530 4.485903 11.349125 3.253106 12.301437 5.697297 11.916813 3.693732 13.652655 5.966249 13.300608 5.096116 14.093786 1.962114 12.056525 6.625946 7.435469 6.175851 5.058227 8.300334 7.618453 3.244905 14.407828 7.036576 13.817911 0.000000 9.120288 7.405160 14.657595 6.282418 9.080022 4.863799 9.086837 4.857392 13.041744 0.994471 10.884876 2.372144 6.587474 7.568619 5.686710 8.541872 4.925639 10.294074 4.485292 11.507790 3.253018 10.474735 5.696421 12.724248 3.694759 11.792380 5.967336 12.838128 5.097307 11.678090 1.962381 7.289781 6.130859 7.184937 8.300134 5.118497 6.437488 13.645433 3.246846 12.075636 7.037755 13.225515 0.000000 0.1587727 0.0300010 0.0257968 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= 326 327 327 327 327 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 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= 21321 NPrTT= 107580 LenC2= 16454 LenP2D= 49479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 4.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1384.28439140204 -1384.12011216231 0.164279239725 -1384.65032901197 -0.530216849660 -1384.76699641365 -0.116667401676 -1384.87592041943 -0.108924005778 -1384.87936476541 -0.003444345977 -1384.87968851433 -0.000323748924 -1384.87983584078 -0.000147326448 -1384.87985299359 -0.000017152816 -1384.87985393226 -0.000000938664 -1384.87985422503 -0.000000292776 -1384.87985424106 -0.000000016026 -1384.87985424229 -0.000000001231 -1384.87985424243 -0.000000000133 -1384.87985424243 -0.000000000005 -1384.87985424253 -0.000000000103 -1384.87985424 16 1.344934448123e+03 -8.873368214908e+03 3.316711136359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365424 IEndB= 365424 NGot= 939524096 MDV= 939289895 LenX= 939289895 LenY= 939175210 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. 9.79086430e-02 -1.22456477e-01 1.55827993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 8 8 8 8 8 8 8 8 6 6 6 6 6 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 0.000725247 -0.000168762 0.001726648 0.000276510 0.011136202 -0.015557399 -0.008863294 0.016858274 0.008559894 0.017146541 0.012228611 0.001233443 0.003238900 0.003686973 -0.018690662 -0.009944104 0.006719037 0.012488660 -0.004732654 -0.011680919 0.069421287 0.036399709 -0.021273534 -0.057003739 -0.027552340 0.010564687 0.008849335 0.025669591 0.000818093 0.016795021 0.031593706 -0.056988906 -0.025570588 -0.051412082 -0.042587923 -0.013593086 0.001816084 0.001181527 -0.014664987 -0.006950940 -0.021869473 -0.004143243 -0.006532290 -0.010274847 0.011305459 0.002630286 0.000927233 -0.057119312 -0.031979605 0.014460165 0.053414163 0.001006654 0.000812120 -0.001597105 -0.000064864 0.003572401 -0.002883100 0.003481009 0.002665608 0.001786815 -0.000120521 0.003314481 -0.002763422 -0.012168397 -0.003457998 0.003493775 0.010395748 -0.004933831 0.005020920 -0.014347311 -0.000777803 0.003484274 0.011844621 -0.005126034 0.006804207 0.003484689 0.012359841 0.004118026 0.002724311 0.012749817 -0.004897615 0.003298369 -0.005439428 -0.002842005 -0.005672585 -0.004422873 -0.000076088 -0.020852422 0.036384650 0.016483699 0.033616148 0.027696518 0.008880898 0.000708562 -0.005051604 0.003653195 -0.000983922 0.000871539 0.002770243 0.001052674 0.005640934 0.000005621 0.003113657 0.004706851 0.005675517 -0.001249154 0.003340349 -0.005766182 0.006563446 -0.002630099 -0.010250658 0.004940434 -0.000118936 -0.001341592 -0.004290972 0.001616365 -0.002366998 -0.000912162 -0.001677752 -0.000530482 -0.000105301 -0.002225478 0.000836939 0.006361465 0.001983251 -0.000487898 -0.003353443 0.004410671 -0.004661879 0.069421287 0.017066393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1384.91967249342 -1384.91969338714 -0.000020893720 -1384.91969332693 0.000000060210 -1384.91969346515 -0.000000138221 -1384.91969351568 -0.000000050529 -1384.91969351923 -0.000000003552 -1384.91969351946 -0.000000000227 -1384.91969351954 -0.000000000082 -1384.91969351959 -0.000000000051 -1384.91969352 9 1.343335276636e+03 -8.680377715974e+03 3.221137194981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365424 IEndB= 365424 NGot= 939524096 MDV= 939289895 LenX= 939289895 LenY= 939175210 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. (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 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-18.829941 -18.828010 -18.788541 -18.788147 -18.783516 -18.782565 -10.064996 -10.064516 -10.051497 -10.050070 -10.015129 -10.014166 -9.994831 -9.994760 -9.992268 -9.992064 -9.969832 -9.969368 -9.959212 -9.959084 -9.951810 -9.951545 -9.925238 -9.921094 -9.913275 -1.040705 -1.040000 -1.031910 -1.030519 -0.965674 -0.964866 -0.957005 -0.956550 -0.840722 -0.840426 -0.790064 -0.789573 -0.773270 -0.772208 -0.752856 -0.724751 -0.724396 -0.713732 -0.697930 -0.678400 -0.645631 -0.642079 -0.611475 -0.587954 -0.584985 -0.583403 -0.558382 -0.537798 -0.532019 -0.488549 -0.488120 -0.476325 -0.474408 -0.466440 -0.458770 -0.456467 -0.454075 -0.441622 -0.438948 -0.433155 -0.427563 -0.424942 -0.419824 -0.416711 -0.413275 -0.411096 -0.405810 -0.391733 -0.384286 -0.380496 -0.378074 -0.377118 -0.369747 -0.367360 -0.361370 -0.358829 -0.351869 -0.349319 -0.345914 -0.335772 -0.320644 -0.314201 -0.313707 -0.310097 -0.302107 -0.301265 -0.291771 -0.291453 -0.284676 -0.284093 -0.274295 -0.273946 -0.272260 -0.270169 -0.254751 -0.254424 -0.254120 -0.252840 -0.252267 -0.250330 -0.234212 -0.233476 -0.119585 -0.119094 -0.086155 -0.079548 -0.078355 -0.076926 -0.062348 -0.058117 -0.053964 -0.045123 -0.029562 -0.029198 0.015031 0.020603 0.022578 0.028247 0.030678 0.037986 0.040848 0.042442 0.048480 0.050797 0.050863 0.054650 0.056205 0.068057 0.071261 0.071731 0.079475 0.083372 0.096506 0.109623 0.117419 0.119608 0.131345 0.133789 0.141479 0.145374 0.147430 0.152478 0.153772 0.158760 0.165984 0.166825 0.171224 0.177403 0.179173 0.180107 0.182159 0.193196 0.203512 0.211306 0.220087 0.223051 0.228608 0.234691 0.237673 0.243335 0.247638 0.253508 0.259809 0.262293 0.269209 0.274977 0.284551 0.288978 0.295097 0.299453 0.310445 0.314946 0.317113 0.325082 0.327007 0.333692 0.335688 0.338166 0.341361 0.343951 0.347858 0.349495 0.351096 0.356104 0.357572 0.365885 0.370157 0.373142 0.379397 0.382455 0.388603 0.389342 0.390522 0.394461 0.401602 0.405926 0.410007 0.414485 0.417575 0.422346 0.424764 0.432784 0.435278 0.439384 0.443343 0.445828 0.451394 0.458205 0.459660 0.460746 0.466144 0.474674 0.480046 0.480188 0.487667 0.497137 0.498911 0.506361 0.512208 0.520135 0.527208 0.532243 0.545217 0.551221 0.553787 0.570470 0.578099 0.581673 0.592563 0.600335 0.610234 0.612852 0.629628 0.637309 0.646655 0.654272 0.671058 0.681997 0.690678 0.711858 0.713779 0.729946 0.734379 0.744674 0.753016 0.758337 0.772369 0.777906 0.784036 0.802531 0.809225 0.812803 0.818491 0.824556 0.840895 0.855598 0.873530 0.885809 0.894606 0.906492 0.910953 0.927164 0.932992 0.939106 0.955274 0.955670 0.963410 0.977391 0.995562 1.005167 1.016931 1.018922 1.067188 1.068717 1.069844 1.092532 1.100747 1.102438 1.115090 1.128505 1.134493 1.144344 1.167268 1.185809 1.241056 1.252614 1.255461 1.302427 1.340837 1.387017 1.389855 1.463379 1.577633 1.583802 1.690153 1.713158 1.720311 1.729996 1.792621 1.809257 7.264126 7.382571 8.175900 8.321457 22.230497 22.249594 22.370084 22.427488 22.457234 22.458954 22.502264 22.507158 22.561203 22.565807 22.568341 22.634675 22.637156 22.645996 22.651023 22.655749 22.669667 22.744880 22.745527 41.439653 41.440005 41.521175 41.521758 41.530345 41.542271 41.560509 41.569015 29.116052 29.116058 29.114474 29.114471 29.116555 29.116552 29.116054 29.116099 15.956648 15.956626 15.957311 15.957090 15.955505 15.955390 15.955861 15.955886 15.956698 15.956694 15.953416 15.953403 15.953922 15.953933 15.953233 15.953253 15.955559 15.954853 15.957912 2.474679 2.477534 2.523580 2.521922 2.791005 2.788173 2.860264 2.860415 1.441045 1.440751 0.873381 0.872219 1.114724 1.101109 1.386076 1.304214 1.309276 1.549774 1.560136 1.583649 1.731880 1.714715 1.748248 1.664783 1.595494 1.725383 1.637462 1.663988 1.614405 1.552304 1.561779 1.437379 1.460803 1.522812 1.589685 1.483965 1.325268 1.851813 1.926433 1.839572 1.771638 1.492709 1.914862 1.389348 1.334839 1.667026 1.733634 1.495665 1.455774 1.482167 1.416635 1.529800 1.480147 1.431881 2.012112 1.965959 1.621427 1.684189 1.605940 1.501300 1.495655 1.121858 1.133914 1.203778 2.021421 1.990122 2.092034 2.050884 1.512901 1.489983 0.907750 0.916510 0.890016 0.924458 2.161580 2.097188 1.378609 1.270237 2.227413 2.284218 1.474157 1.474297 1.837696 1.835902 1.469880 1.666114 1.636320 1.524953 2.146517 2.150211 1.496333 1.587649 1.978488 1.983721 0.390802 1.227095 1.470568 0.815831 0.549030 0.584548 0.797556 0.601910 0.563510 0.416563 0.750125 0.815247 0.969655 1.129108 0.866799 1.487812 1.525744 1.532750 1.660853 1.241259 1.530755 2.294588 1.585259 2.123851 1.997184 1.593161 1.780256 1.498038 1.550241 1.748366 1.636823 1.405990 1.376262 1.437774 1.387407 1.661317 1.716928 1.568448 2.006840 1.856388 1.597816 1.557088 1.474781 1.389285 1.352108 1.498856 1.663168 1.799639 1.369577 1.402394 1.521095 1.781084 1.405039 1.420827 1.380912 1.535274 1.630652 1.664762 1.633926 1.462644 1.426537 1.685933 1.422197 1.673878 1.939333 2.315890 1.789304 1.723437 1.997646 1.988798 1.779743 1.815595 2.078309 2.022725 1.566454 1.808346 1.907685 1.966390 1.807478 2.010450 1.727852 1.799908 1.799038 1.628497 1.667008 1.633716 1.737419 1.871378 1.380434 1.614362 1.764722 2.167081 1.913115 1.678492 1.873156 1.731779 1.749094 1.742496 2.178425 1.747678 1.444882 1.822135 2.152406 2.421878 2.289242 1.918440 2.414641 1.861994 2.594947 2.488784 2.453637 2.595338 3.055266 2.897371 2.304930 2.202262 2.191234 2.329247 2.255444 2.451116 2.454014 2.426951 2.458877 2.388483 2.401766 2.330187 2.356748 2.348836 2.260025 2.269258 2.247833 2.313552 2.462628 2.491174 2.689323 2.789401 2.842241 2.467058 2.710937 2.523308 2.366133 2.598954 2.731978 2.771445 2.753586 2.800523 2.769688 2.797385 2.896285 2.899260 2.998960 2.990777 2.952450 2.964396 2.922922 2.910213 2.886178 2.898769 2.869019 3.005451 2.988644 3.004637 2.975469 2.970807 3.023680 2.891206 2.822738 3.003635 2.989185 2.967589 2.779801 2.737144 2.706897 3.094206 2.908223 2.923872 2.896122 3.055974 4.851571 4.811598 5.186687 5.166216 5.290178 5.310380 5.411701 5.439528 3.336506 3.352499 3.546413 3.606098 57.398129 57.401357 57.406829 57.403263 57.399027 57.399336 57.394542 57.396011 57.406291 57.404713 57.404745 57.390185 57.391783 57.391788 57.390540 57.390363 57.382031 57.382332 57.382002 105.853353 105.853311 105.842767 105.843065 105.840449 105.839726 105.841455 105.840681 1.343335276636D+03 PT20848.400S 2017-11-12T23:48:51.000+01:00 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 Br Br Br Br O O O O O O O O C C C C C 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 0.094167 0.130424 0.048523 0.056459 -0.282561 -0.310132 -0.151332 -0.142477 -0.448551 -0.442374 -0.210995 -0.215610 -0.391262 -0.515601 -0.507336 0.221268 0.244214 0.428270 0.426651 0.143621 0.153979 -0.415319 -0.388074 -0.233161 -0.235809 -0.132290 -0.144813 -0.263419 -0.257142 0.136849 0.142827 0.251872 0.243076 0.225996 0.266350 0.262149 0.283925 0.299321 0.297466 0.269971 0.274953 0.391889 0.394036 0.00000 -18.78815 -18.78352 -18.78256 -10.06500 -10.06452 -10.05150 -10.05007 -10.01513 -10.01417 -9.99483 -9.99476 -9.99227 -9.99206 -9.96983 -9.96937 -9.95921 -9.95908 -9.95181 -9.95155 -9.92524 -9.92109 -9.91328 -1.04070 -1.04000 -1.03191 -1.03052 -0.96567 -0.96487 -0.95701 -0.95655 -0.84072 -0.84043 -0.79006 -0.78957 -0.77327 -0.77221 -0.75286 -0.72475 -0.72440 -0.71373 -0.69793 -0.67840 -0.64563 -0.64208 -0.61147 -0.58795 -0.58498 -0.58340 -0.55838 -0.53780 -0.53202 -0.48855 -0.48812 -0.47632 -0.47441 -0.46644 -0.45877 -0.45647 -0.45407 -0.44162 -0.43895 -0.43316 -0.42756 -0.42494 -0.41982 -0.41671 -0.41328 -0.41110 -0.40581 -0.39173 -0.38429 -0.38050 -0.37807 -0.37712 -0.36975 -0.36736 -0.36137 -0.35883 -0.35187 -0.34932 -0.34591 -0.33577 -0.32064 -0.31420 -0.31371 -0.31010 -0.30211 -0.30126 -0.29177 -0.29145 -0.28468 -0.28409 -0.27429 -0.27395 -0.27226 -0.27017 -0.25475 -0.25442 -0.25412 -0.25284 -0.25227 -0.25033 -0.23421 -0.23348 -0.11958 -0.11909 -0.08616 -0.07955 -0.07835 -0.07693 -0.06235 -0.05812 -0.05396 -0.04512 -0.02956 -0.02920 0.01503 0.02060 0.02258 0.02825 0.03068 0.03799 0.04085 0.04244 0.04848 0.05080 0.05086 0.05465 0.05620 0.06806 0.07126 0.07173 0.07947 0.08337 0.09651 0.10962 0.11742 0.11961 0.13134 0.13379 0.14148 0.14537 0.14743 0.15248 0.15377 0.15876 0.16598 0.16683 0.17122 0.17740 0.17917 0.18011 0.18216 0.19320 0.20351 0.21131 0.22009 0.22305 0.22861 0.23469 0.23767 0.24334 0.24764 0.25351 0.25981 0.26229 0.26921 0.27498 0.28455 0.28898 0.29510 0.29945 0.31044 0.31495 0.31711 0.32508 0.32701 0.33369 0.33569 0.33817 0.34136 0.34395 0.34786 0.34950 0.35110 0.35610 0.35757 0.36588 0.37016 0.37314 0.37940 0.38246 0.38860 0.38934 0.39052 0.39446 0.40160 0.40593 0.41001 0.41449 0.41757 0.42235 0.42476 0.43278 0.43528 0.43938 0.44334 0.44583 0.45139 0.45820 0.45966 0.46075 0.46614 0.47467 0.48005 0.48019 0.48767 0.49714 0.49891 0.50636 0.51221 0.52014 0.52721 0.53224 0.54522 0.55122 0.55379 0.57047 0.57810 0.58167 0.59256 0.60033 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0.02171 0.19698 0.07509 -0.03421 0.00353 -0.04606 0.02157 -0.17353 -0.14892 0.05456 0.12453 0.08466 -0.04887 0.07650 0.08951 0.12629 -0.19666 -0.23781 -0.20478 -0.12579 0.20588 0.04746 0.07090 0.12612 -0.13064 -0.03560 0.01259 -0.13761 -0.21007 -0.05892 0.00211 -0.21936 -0.00195 0.10578 -0.23587 0.18878 0.27403 -0.00074 -0.08337 0.18647 0.20860 -0.04903 0.00273 -0.13354 0.02626 -0.17727 0.06083 0.14528 -0.00460 0.05586 -0.04302 -0.03856 -0.04601 -0.07559 -0.07773 -0.07371 0.18419 0.06243 0.02168 0.17011 0.01002 -0.02780 0.07677 -0.21183 -0.12345 -0.03634 -0.18140 -0.00936 -0.07272 0.08662 0.15143 -0.11808 -0.32178 0.03547 -0.01418 -0.32667 -0.18007 -1.42526 -0.45817 0.30623 0.64204 -0.55124 -0.02940 0.14550 0.16802 -0.36962 -0.20567 -0.25191 0.13619 0.00651 -0.37106 0.20427 -0.40836 -0.32207 0.16693 -0.54788 -0.27541 0.49223 0.47163 -0.18571 -0.14169 -0.21975 -0.14887 -0.42830 0.14748 0.08050 -0.09067 -0.17571 -0.58103 0.00154 0.01797 0.05054 -0.06660 -0.06093 0.04860 0.00848 0.20529 -0.03861 0.01310 -0.13489 -0.04975 0.01653 0.15371 0.26770 0.04155 -0.06251 -0.07313 -0.12783 -0.12152 -0.02127 -0.00857 -0.01943 0.01624 0.00326 0.00218 0.03498 0.05836 -0.02044 -0.03258 -0.00673 0.03994 -0.03149 0.01549 -0.03108 -0.00925 -0.00439 0.00066 0.00193 -0.01150 -0.01494 0.00368 -0.01104 -0.00164 -0.00184 -0.00089 -0.00319 -0.00192 -0.00226 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21650 0.79038 0.93861 1.34945 1.36157 0.17438 0.50208 0.53882 0.00548 0.02832 0.01865 1.21518 0.79036 1.08481 1.20837 1.36053 0.28979 0.38917 0.53943 0.00358 0.02327 0.01740 1.21532 0.78919 1.15932 1.15220 1.34451 0.35276 0.35346 0.53467 0.01852 0.01651 0.01769 1.21531 0.78937 0.99978 1.30645 1.34993 0.22554 0.47609 0.53956 0.01308 0.02187 0.01781 1.13234 0.85930 0.94372 0.91535 1.16328 1.07210 1.20033 0.36225 0.23525 0.40504 1.13235 0.85928 0.94520 0.91393 1.05194 1.18641 1.19522 0.25475 0.34322 0.40446 1.13254 0.85910 0.97943 0.85741 1.08965 1.23135 1.05489 0.33978 0.40570 0.23083 1.13254 0.85910 0.97964 0.85581 1.19409 1.12523 1.05738 0.36416 0.38303 0.23129 1.13235 0.85939 0.95201 0.89392 1.05973 1.13030 1.25835 0.29411 0.35657 0.50303 1.13235 0.85939 0.95199 0.89393 1.13543 1.05264 1.26021 0.36863 0.28002 0.50547 1.13253 0.85914 0.97414 0.86776 1.22400 1.12231 1.03045 0.38030 0.28225 0.36854 1.13253 0.85914 0.97429 0.86735 1.12652 1.22046 1.02950 0.28692 0.37293 0.37171 1.17426 0.81429 0.72276 0.63468 0.85979 0.91893 0.88906 0.07258 0.15546 0.12113 1.17423 0.81416 0.72509 0.67219 0.88387 0.88545 0.92453 0.11118 0.14549 0.17433 1.17420 0.81414 0.72478 0.67109 0.86569 0.93086 0.90651 0.08715 0.17850 0.15272 1.17477 0.81378 0.81605 0.27138 0.79103 0.78007 0.81921 0.12039 0.10011 0.07308 1.17477 0.81376 0.81396 0.27423 0.84789 0.72954 0.81463 0.10044 0.10798 0.07113 1.17439 0.81385 0.76793 0.31756 0.85631 0.85756 0.82548 -0.09235 -0.08785 0.13986 1.17438 0.81384 0.76833 0.31755 0.80036 0.91457 0.82512 -0.02839 -0.14438 0.14115 1.17430 0.81390 0.75258 0.44599 0.90789 0.88561 0.82745 -0.17063 -0.01442 0.22156 1.17430 0.81390 0.75271 0.44711 0.91588 0.87881 0.82628 -0.18879 -0.00425 0.22662 1.17448 0.81392 0.74026 0.73370 0.79120 0.91806 0.83329 0.01667 0.08848 0.27311 1.17448 0.81391 0.74076 0.73744 0.83802 0.87120 0.83316 0.06658 0.02881 0.27432 1.17437 0.81393 0.75473 0.57735 0.96870 0.88939 0.75810 0.17935 -0.05845 0.17919 1.17437 0.81393 0.75486 0.57521 0.94315 0.91705 0.75601 0.12240 -0.00596 0.18415 1.17439 0.81400 0.75923 0.51510 0.89380 0.94509 0.77505 -0.09000 0.16698 0.18989 1.17439 0.81400 0.75946 0.51082 0.88558 0.95584 0.77275 -0.09711 0.17308 0.19076 1.17449 0.81399 0.74321 0.69794 0.85551 0.85734 0.82305 0.00544 0.01336 0.25223 1.17449 0.81399 0.74284 0.70076 0.79620 0.91601 0.82368 -0.01551 0.03060 0.25691 1.17461 0.81383 0.80324 0.23405 0.79195 0.90362 0.74839 0.07671 0.14256 0.16537 1.17461 0.81383 0.80322 0.23566 0.80070 0.89864 0.74462 0.07332 0.14503 0.16574 0.51066 0.24409 0.51125 0.25108 0.50790 0.25821 0.50186 0.22560 0.50169 0.22542 0.50580 0.22158 0.50576 0.19080 0.50576 0.19122 0.50748 0.21366 0.50747 0.21312 0.46958 0.13573 0.46967 0.13603 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 Br Br Br Br O O O O O O O O C C C C C 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 0.075770 0.078119 0.045853 0.045223 -0.288955 -0.286756 -0.180657 -0.182275 -0.439744 -0.440058 -0.241430 -0.241345 -0.362935 -0.510505 -0.505650 0.240139 0.251681 0.427252 0.417472 0.155785 0.157432 -0.383174 -0.378687 -0.236647 -0.235172 -0.143531 -0.139564 -0.236557 -0.239974 0.145679 0.144636 0.245250 0.237670 0.233887 0.272531 0.272890 0.272619 0.303443 0.303020 0.278865 0.279407 0.394695 0.394298 0.00000 -7.92450890e-02 -4.34003315e-01 -1.00513010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2014 -1.1031 -0.2555 1.1501 -187.4842 -197.3724 -225.5888 -1.4631 12.7199 0.9836 15.9976 6.1094 -22.1070 -1.4631 12.7199 0.9836 -145.9870 -337.2198 -7.9353 7.1117 -225.9554 -18.3651 -22.5266 -99.2002 -3.6987 -43.2341 -26950.5148 -5560.7699 -847.0963 167.6273 1147.5257 -220.0545 -94.2195 912.7106 -91.8260 -5124.0165 -5069.5935 -1146.7070 -24.9242 312.7394 -49.7517 0 -1384.9196935 4.503E-9 1.888E-5 11.8938288,4.5421925,-16.4360213,-1.0878039,9.4569365,0.7312756 C01 [X(C19H12Br4O8)] -0.0792451 -0.4340033 -0.100513 @ 0.000002966 -0.000005017 0.000004051 -0.000010818 0.000008756 -0.000000284 -0.000008512 -0.000006587 0.000006158 0.000000024 0.000014802 -0.000000930 0.000014419 -0.000027088 0.000020847 0.000036207 0.000071375 0.000021873 0.000013187 -0.000019139 0.000004021 -0.000022537 0.000023960 0.000045416 0.000003243 -0.000013241 -0.000001237 -0.000004044 -0.000000283 -0.000001633 -0.000005395 -0.000002586 -0.000000103 -0.000008699 -0.000003683 0.000003005 0.000020827 0.000009139 -0.000036335 -0.000028485 -0.000058728 0.000015938 0.000016384 -0.000005069 0.000026669 -0.000004402 0.000052463 -0.000031343 0.000002493 -0.000078795 -0.000089152 -0.000010664 0.000017096 0.000003138 -0.000035468 -0.000001326 0.000010459 -0.000005553 -0.000027616 0.000001508 0.000004940 -0.000006984 -0.000005253 -0.000001005 -0.000009467 -0.000004363 0.000011700 -0.000018345 0.000009199 -0.000004700 0.000001573 0.000003491 0.000009155 0.000017908 -0.000001206 -0.000005052 -0.000003030 0.000006874 -0.000014359 0.000023149 -0.000001391 0.000004101 -0.000015946 -0.000001134 -0.000004263 -0.000011763 0.000004418 0.000005744 0.000000147 -0.000003317 0.000021427 0.000025335 -0.000011635 -0.000003115 0.000004881 0.000000099 -0.000002628 0.000003620 0.000011535 0.000003848 0.000006258 0.000002254 0.000017522 0.000010599 -0.000008284 -0.000000952 0.000011619 -0.000008754 -0.000004634 0.000005861 0.000001760 -0.000000306 -0.000007818 0.000004295 -0.000002285 0.000006818 -0.000002693 -0.000004636 -0.000005987 0.000001320 -0.000002647 0.000004984 0.000003545 0.000002472 -0.000003605 0.000001002 0.000004498 0.000011760 -0.000003827 675.8145000000003 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000208888 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H12Br4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 675.8145000000003 0 1 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14388.inp" -scrdir="/scratch/" chk=000208888-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208888 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 79 79 79 79 16 16 16 16 16 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 3 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 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| 0.000197 0.000043 0.117283 0.026381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.695040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2730.9855544315 338 772 338 109 109 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 0 675.8145000000003 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.982535 0.000000 5.790690 9.434296 0.000000 9.582858 5.788100 15.204236 0.000000 3.087563 6.241535 6.178159 11.194828 0.000000 4.373454 3.080773 10.108145 6.176411 5.225660 0.000000 4.444250 7.575206 6.846756 12.125159 2.348348 5.957583 0.000000 5.392752 4.432382 10.780707 6.861127 5.207645 2.351509 6.312269 0.000000 6.631442 10.333292 5.314865 15.512328 4.335097 9.548464 4.479677 9.322278 0.000000 8.690344 6.629817 14.346689 5.317821 8.940410 4.338299 9.137405 4.496307 13.045741 0.000000 5.732920 8.998691 6.610665 13.753403 2.790595 7.744921 3.051097 7.280023 2.313217 10.936884 0.000000 6.831266 5.730922 12.297464 6.612570 6.741909 2.795181 6.831376 3.048738 10.778866 2.313432 8.685977 0.000000 4.567534 5.889732 8.986071 9.582523 2.847373 3.770471 3.681975 2.938653 6.628307 6.551763 4.472749 4.403792 0.000000 4.898851 7.032167 8.460544 10.964675 2.420859 4.950597 2.480154 4.456671 5.522455 7.658810 3.322747 5.401793 1.546192 0.000000 4.071600 4.852579 9.155149 8.450982 3.403539 2.400537 3.949427 2.482495 7.549873 5.544433 5.558999 3.344492 1.541059 2.559969 0.000000 4.017762 6.907331 7.063302 11.432214 1.448050 5.279197 1.237852 5.309634 4.575118 8.545415 2.733667 6.253143 2.584626 1.512025 3.126479 0.000000 4.537558 4.004393 10.030448 7.066388 4.539428 1.447870 5.419577 1.237652 8.789293 4.584261 6.815860 2.735004 2.537001 3.906959 1.506625 4.543195 0.000000 2.921568 6.653690 4.777428 11.984071 1.403246 6.157721 2.807170 6.405846 3.732020 10.104232 3.000300 7.930325 4.237809 3.733595 4.622498 2.464348 5.687083 0.000000 5.411285 2.920291 11.201516 4.777394 6.545434 1.401912 7.359197 2.813783 10.879841 3.731460 9.076962 2.999402 4.982344 6.265555 3.717508 6.666544 2.464009 7.440674 0.000000 4.254311 8.050167 4.248287 13.401427 2.478658 7.543606 3.258400 7.649183 2.394801 11.379506 2.462330 9.160263 5.247974 4.453229 5.846509 3.190913 6.989533 1.427248 8.842923 0.000000 6.765416 4.252910 12.542815 4.248868 7.606434 2.480512 8.215200 3.272330 11.907892 2.394619 9.974678 2.462533 5.656908 6.935182 4.454087 7.543543 3.196425 8.613019 1.427235 9.984624 0.000000 1.946988 5.883690 4.228979 11.470526 2.422879 5.970792 3.752365 6.594486 4.842426 10.167521 4.409954 8.114547 4.948526 4.751507 4.963274 3.512862 5.804907 1.416433 7.145413 2.452052 8.434935 0.000000 5.381404 1.946352 11.088473 4.227672 7.067508 2.418515 8.123452 3.755326 11.362958 4.841566 9.732541 4.408917 5.917371 7.209761 4.724114 7.427862 3.508770 7.774999 1.416027 9.197305 2.451295 7.250654 0.000000 4.764599 8.672759 2.915173 14.235880 3.759478 8.552330 4.408327 8.833760 2.701293 12.547185 3.696386 10.358862 6.589573 5.847945 7.065944 4.520507 8.143232 2.460140 9.805726 1.419737 11.023175 2.817675 10.013528 0.000000 7.844119 4.763085 13.632265 2.915920 8.919855 3.760106 9.608235 4.424265 13.240160 2.702304 11.332300 3.697375 7.010180 8.330450 5.847595 8.930870 4.526060 9.878595 2.460232 11.269203 1.419853 9.604027 2.816833 12.260091 0.000000 2.902127 6.706623 2.913211 12.428514 3.725130 7.199140 4.790806 7.931209 5.009479 11.453363 5.203893 9.441939 6.349747 6.076794 6.351330 4.755585 7.147149 2.463738 8.302199 2.845709 9.636135 1.408896 8.256365 2.454459 10.743244 0.000000 6.681617 2.900372 12.298799 2.912439 8.459971 3.721825 9.523205 4.798196 12.745430 5.010574 11.114336 5.204471 7.220684 8.556932 6.054315 8.828025 4.754095 9.150876 2.464102 10.571136 2.846246 8.575943 1.408534 11.353330 2.455013 9.517742 0.000000 4.220193 8.076557 1.955163 13.780532 4.223369 8.390445 5.040103 8.941876 4.103311 12.566215 4.894674 10.468821 7.038417 6.516971 7.263682 5.142027 8.196363 2.822274 9.555763 2.442663 10.855093 2.424657 9.587081 1.403014 12.011098 1.410875 10.870806 0.000000 7.794229 4.218380 13.508040 1.955213 9.277528 4.221642 10.173395 5.053110 13.605669 4.104475 11.830638 4.895385 7.673834 9.031463 6.505801 9.480721 5.144408 10.100225 2.822196 11.516019 2.442726 9.651127 2.423669 12.393640 1.403138 10.676808 1.411048 12.003866 0.000000 5.461056 9.052383 5.415918 14.137958 2.951991 8.157932 3.321914 7.938716 1.401948 11.660472 1.253796 9.402062 5.256232 4.205676 6.154017 3.233108 7.387948 2.544222 9.490391 1.491796 10.507720 3.829862 10.005902 2.510585 11.841771 4.336468 11.392511 3.799531 12.225049 0.000000 7.293875 5.459096 12.948113 5.417928 7.597467 2.955326 7.888401 3.332125 11.762508 1.402220 9.704327 1.253749 5.330853 6.474913 4.221277 7.270154 3.239034 8.732057 2.543367 10.027783 1.491761 8.768153 3.828767 11.173364 2.511569 10.052704 4.337159 11.170294 3.800301 10.369910 0.000000 4.167215 5.576867 8.480625 9.626422 2.536705 4.006987 4.057433 3.013897 6.347024 7.143183 4.317708 5.123097 1.103488 2.180055 2.177945 2.845208 2.807258 3.844845 5.142863 4.874342 5.978309 4.494133 5.860198 6.161762 7.254491 5.860910 7.156570 6.559053 7.750078 4.984906 5.889854 0.000000 5.608684 6.467990 10.021907 9.552914 3.865461 4.143547 4.557679 2.768817 7.339915 6.185708 5.088873 4.176750 1.104811 2.168647 2.176914 3.507879 2.754721 5.265199 5.178376 6.182907 5.610178 6.025206 6.223135 7.554238 6.918601 7.420527 7.424613 8.072368 7.704661 6.017072 5.106718 1.775664 0.000000 5.607459 7.568425 9.170804 11.133544 3.343867 5.170734 2.617871 4.828616 6.118951 7.396580 3.971200 5.131020 2.203340 1.104054 2.831048 2.117273 4.212788 4.557539 6.466035 5.210479 6.968418 5.536393 7.545025 6.572836 8.380404 6.833249 8.861941 7.257197 9.208893 4.884979 6.305494 3.106542 2.532941 0.000000 5.599426 7.833813 8.611198 11.760067 2.770196 5.875265 3.025641 5.043674 5.074741 8.429385 2.766813 6.238832 2.180332 1.107409 3.510787 2.100086 4.709261 3.989140 7.139750 4.426025 7.781629 5.185924 8.055444 5.844571 9.150790 6.437258 9.381634 6.692333 9.851102 3.854620 7.299685 2.503313 2.481450 1.785861 0.000000 4.849676 5.527445 9.800022 8.602108 4.106607 2.726309 4.032180 3.062338 8.020835 5.120350 5.998799 2.813699 2.200329 2.806347 1.108702 3.460304 2.103560 5.301197 3.960934 6.445953 4.429080 5.692809 5.141963 7.675941 5.848484 7.052876 6.403377 7.920966 6.678337 6.657238 3.886982 3.107386 2.558763 2.625864 3.815847 0.000000 3.082218 4.418493 8.246429 8.641551 2.921910 2.478956 3.511577 3.242809 7.158896 6.214245 5.392711 4.067172 2.200266 2.843951 1.104923 2.832165 2.132719 3.926673 3.875393 5.238613 4.849829 4.064443 4.656280 6.344244 6.202943 5.414049 6.049476 6.402225 6.689309 5.776146 4.840560 2.540782 3.105436 3.216346 3.852017 1.773892 0.000000 5.855678 9.756404 3.035426 15.309318 4.639634 9.583593 5.069677 9.774210 2.289110 13.507975 3.947064 11.290789 7.408323 6.544616 7.992398 5.267390 9.115487 3.441997 10.853463 2.167123 12.048556 3.908718 11.088415 1.091122 13.302418 3.448050 12.431627 2.180452 13.461028 2.693440 12.146726 6.998915 8.318824 7.224046 6.409739 8.563648 7.323099 0.000000 8.849713 5.854222 14.639121 3.036629 9.753874 4.641401 10.322838 5.087745 14.043139 2.291063 12.062834 3.948834 7.663667 8.956369 6.552030 9.662036 5.275032 10.773728 3.442207 12.144698 2.167398 10.570402 3.907933 13.182090 1.091174 11.741083 3.448576 12.986560 2.180612 12.641461 2.695189 7.990456 7.451395 8.912780 9.751932 6.428606 7.008486 14.210022 0.000000 2.997635 6.450790 3.023768 12.207267 4.596469 7.356799 5.655052 8.296157 6.069751 11.663659 6.280494 9.767049 7.034489 6.911031 6.852755 5.627800 7.495435 3.451245 8.342705 3.938303 9.718726 2.175191 8.129875 3.446264 10.732444 1.092601 9.310473 2.185666 10.538315 5.428955 10.270030 6.532644 8.110432 7.646449 7.355193 7.559449 5.856073 4.355649 11.762536 0.000000 6.961414 2.996360 12.374843 3.022509 9.004340 4.592440 10.190078 5.659924 13.212944 6.070926 11.703946 6.281066 8.008259 9.333776 6.883281 9.500070 5.624517 9.572871 3.451655 10.981793 3.938806 8.871458 2.175429 11.659669 3.446759 9.692428 1.092565 11.068926 2.185895 11.893210 5.429650 7.836984 8.274844 9.710659 10.139352 7.313368 6.773461 12.741695 4.356095 9.377117 0.000000 7.406832 10.996905 6.279264 16.009422 4.859946 10.011737 4.843233 9.618705 0.994469 13.293493 2.371855 11.027744 6.843311 5.657701 7.888575 4.916537 9.150530 4.485903 11.349125 3.253105 12.301437 5.697297 11.916813 3.693731 13.652654 5.966249 13.300608 5.096115 14.093786 1.962115 12.056524 6.625945 7.435469 6.175850 5.058226 8.300333 7.618452 3.244905 14.407827 7.036576 13.817911 0.000000 9.120288 7.405160 14.657594 6.282418 9.080021 4.863799 9.086836 4.857392 13.041744 0.994471 10.884875 2.372144 6.587474 7.568618 5.686710 8.541871 4.925639 10.294074 4.485292 11.507790 3.253018 10.474734 5.696421 12.724247 3.694759 11.792380 5.967336 12.838127 5.097307 11.678090 1.962381 7.289781 6.130859 7.184937 8.300134 5.118497 6.437488 13.645433 3.246846 12.075636 7.037754 13.225514 0.000000 C19H12Br4O8 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 0 675.8145000000003 AuxInfo=1/0/N:13,14,15,24,25,26,27,28,29,20,21,22,23,16,17,18,19,30,31,3,4,1,2,7,8,9,11,10,12,5,6/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,28)(27,29)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,27.1,29.1/rA:43BrBrBrBrOOO1O1OOO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13;s5s7s14;s6s8s15;s5;s6;s18;s19;s1s18;s2s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s9s11s20;s10s12s21;s13;s13;s14;s14;s15;s15;s24;s25;s26;s27;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1587727 0.0300010 0.0257968 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= 21321 NPrTT= 107580 LenC2= 16454 LenP2D= 49479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 4.85D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 319 319 319 319 319 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1384.32264125794 -1383.98735273656 0.335288521382 -1384.65999076792 -0.672638031357 -1384.76534309348 -0.105352325564 -1384.90624622456 -0.140903131075 -1384.91851570873 -0.012269484174 -1384.91934125684 -0.000825548110 -1384.91962428950 -0.000283032666 -1384.91966718691 -0.000042897408 -1384.91966927956 -0.000002092647 -1384.91966991624 -0.000000636682 -1384.91966995545 -0.000000039207 -1384.91966996138 -0.000000005927 -1384.91966996255 -0.000000001171 -1384.91966996257 -0.000000000021 -1384.91966996267 -0.000000000103 -1384.91966996 16 1.343335381019e+03 -8.680378076516e+03 3.221137471103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365968 IEndB= 365968 NGot= 402653184 MDV= 402418439 LenX= 402418439 LenY= 402303754 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. 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= 402652412 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= 640000000 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. 130 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 8.19D+02 8.83D+00. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 3.45D+02 2.70D+00. 129 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 2.11D+00 2.10D-01. 129 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 3.39D-03 4.44D-03. 121 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 9.66D-07 4.92D-05. 33 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 9.69D-11 6.79D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.00D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-14 Solved reduced A of dimension 674 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.905 -7.784 340.426 -2.406 1.657 145.829 754.979 -19.744 634.599 17.752 0.484 273.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10410.400S 2017-11-13T00:32:33.000+01:00 -18.83066 -18.83026 -18.82994 -18.82801 -18.78854 -18.78816 -18.78350 -18.78256 -10.06500 -10.06452 -10.05149 -10.05006 -10.01513 -10.01417 -9.99483 -9.99476 -9.99227 -9.99206 -9.96983 -9.96937 -9.95921 -9.95909 -9.95181 -9.95155 -9.92522 -9.92108 -9.91326 -1.04070 -1.04000 -1.03191 -1.03052 -0.96567 -0.96486 -0.95701 -0.95655 -0.84072 -0.84043 -0.79006 -0.78957 -0.77327 -0.77221 -0.75285 -0.72475 -0.72440 -0.71373 -0.69793 -0.67840 -0.64563 -0.64208 -0.61147 -0.58795 -0.58499 -0.58340 -0.55838 -0.53780 -0.53202 -0.48855 -0.48812 -0.47632 -0.47441 -0.46643 -0.45877 -0.45646 -0.45407 -0.44162 -0.43895 -0.43315 -0.42756 -0.42494 -0.41982 -0.41671 -0.41327 -0.41110 -0.40581 -0.39173 -0.38429 -0.38049 -0.37807 -0.37712 -0.36975 -0.36736 -0.36137 -0.35883 -0.35187 -0.34932 -0.34591 -0.33577 -0.32064 -0.31420 -0.31370 -0.31009 -0.30211 -0.30127 -0.29177 -0.29146 -0.28468 -0.28409 -0.27430 -0.27394 -0.27226 -0.27017 -0.25475 -0.25443 -0.25412 -0.25284 -0.25226 -0.25032 -0.23421 -0.23347 -0.11958 -0.11909 -0.08616 -0.07955 -0.07835 -0.07693 -0.06234 -0.05811 -0.05396 -0.04512 -0.02956 -0.02920 0.01504 0.02061 0.02257 0.02825 0.03068 0.03798 0.04084 0.04243 0.04847 0.05079 0.05087 0.05465 0.05620 0.06805 0.07128 0.07172 0.07947 0.08341 0.09651 0.10962 0.11743 0.11961 0.13134 0.13380 0.14149 0.14539 0.14744 0.15248 0.15377 0.15875 0.16599 0.16683 0.17121 0.17741 0.17918 0.18011 0.18216 0.19320 0.20352 0.21132 0.22008 0.22306 0.22859 0.23468 0.23766 0.24331 0.24763 0.25350 0.25980 0.26228 0.26920 0.27498 0.28451 0.28896 0.29508 0.29945 0.31045 0.31492 0.31708 0.32505 0.32701 0.33370 0.33569 0.33817 0.34136 0.34396 0.34786 0.34950 0.35108 0.35609 0.35758 0.36589 0.37016 0.37315 0.37940 0.38244 0.38860 0.38934 0.39050 0.39446 0.40161 0.40592 0.41000 0.41450 0.41758 0.42235 0.42473 0.43278 0.43525 0.43939 0.44333 0.44582 0.45140 0.45820 0.45966 0.46074 0.46616 0.47469 0.48006 0.48020 0.48766 0.49714 0.49892 0.50639 0.51221 0.52014 0.52723 0.53228 0.54521 0.55124 0.55379 0.57047 0.57810 0.58168 0.59256 0.60034 0.61023 0.61285 0.62963 0.63731 0.64667 0.65428 0.67106 0.68199 0.69070 0.71185 0.71379 0.72998 0.73440 0.74469 0.75302 0.75833 0.77238 0.77792 0.78404 0.80253 0.80923 0.81281 0.81849 0.82455 0.84091 0.85559 0.87354 0.88581 0.89461 0.90649 0.91095 0.92715 0.93300 0.93911 0.95527 0.95566 0.96340 0.97739 0.99557 1.00515 1.01694 1.01893 1.06718 1.06870 1.06984 1.09254 1.10074 1.10244 1.11510 1.12853 1.13450 1.14436 1.16725 1.18581 1.24106 1.25261 1.25546 1.30243 1.34086 1.38701 1.38984 1.46338 1.57763 1.58380 1.69016 1.71315 1.72030 1.72999 1.79263 1.80927 7.26413 7.38257 8.17590 8.32143 22.23050 22.24959 22.37009 22.42750 22.45723 22.45895 22.50226 22.50716 22.56121 22.56581 22.56835 22.63468 22.63715 22.64600 22.65103 22.65575 22.66968 22.74488 22.74553 41.43965 41.44000 41.52117 41.52176 41.53035 41.54228 41.56051 41.56901 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 Br Br Br Br O O O O O O O O C C C C C 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 0.075843 0.078148 0.045858 0.045205 -0.288953 -0.286783 -0.180688 -0.182351 -0.439732 -0.440070 -0.241430 -0.241317 -0.362645 -0.510454 -0.505714 0.240199 0.251879 0.426958 0.417539 0.155820 0.157371 -0.382986 -0.378699 -0.236695 -0.235217 -0.143556 -0.139665 -0.236545 -0.239881 0.145655 0.144554 0.245160 0.237596 0.233847 0.272497 0.272854 0.272592 0.303465 0.303037 0.278859 0.279435 0.394701 0.394308 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 27 28 29 30 31 Br Br Br Br O O O O O O O O C C C C C C C C C C C C C C C C C C C 0.075843 0.078148 0.045858 0.045205 -0.288953 -0.286783 -0.180688 -0.182351 -0.045031 -0.045763 -0.241430 -0.241317 0.120111 -0.004110 0.039732 0.240199 0.251879 0.426958 0.417539 0.155820 0.157371 -0.382986 -0.378699 0.066770 0.067820 0.135304 0.139770 -0.236545 -0.239881 0.145655 0.144554 0.00000 6.98303193e-02 4.37929773e-01 -8.88496560e-02 4.60905428e+02 -7.78425535e+00 3.40425937e+02 -2.40637450e+00 1.65741733e+00 1.45828624e+02 -4.4710 -1.8812 -0.0003 0.0002 0.0004 2.7460 4.1255 7.5363 11.9076 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 3.6482 7.4858 11.8542 22.2899 27.3080 34.7671 39.7649 41.7677 51.7868 69.1854 77.8435 102.6207 109.8074 115.5777 116.7568 119.0154 122.2288 133.1025 138.9760 146.2553 167.7103 171.0168 178.7472 178.8147 224.3117 237.7386 248.5314 275.2960 285.0122 286.8869 320.9593 338.1181 343.1950 354.2843 375.0882 379.8472 404.5521 424.9181 436.2917 461.6249 462.1787 506.1570 529.8578 535.6200 546.6773 566.8152 573.5597 590.8910 593.3707 594.3193 613.2902 616.2237 654.4158 663.7908 673.4942 704.7480 708.3008 731.1607 762.2981 767.3952 777.2359 792.0416 807.0702 819.0538 850.8942 856.8220 886.4004 887.3828 895.0772 924.6453 925.4847 957.7500 1005.7510 1013.4526 1024.3114 1057.8704 1083.0769 1097.3092 1098.4030 1118.4636 1130.5871 1131.2400 1182.3097 1201.9165 1204.0694 1205.5112 1212.5611 1217.5413 1275.9039 1309.1482 1310.8326 1314.9321 1334.5425 1362.7949 1363.2905 1374.8197 1374.9964 1375.4256 1421.8736 1423.0253 1435.0003 1446.2822 1466.8445 1543.1388 1543.8796 1578.3618 1578.7704 1638.4958 1640.0694 1693.1828 1701.2506 2993.4597 3005.7598 3023.4666 3052.4195 3074.2539 3091.4649 3181.4825 3182.6995 3198.6906 3200.0721 3534.8959 3536.6808 17.8899 18.8276 24.7871 17.1136 16.1472 8.9348 14.3474 13.4541 11.2805 10.3897 9.6905 4.3690 12.3352 10.0373 12.8156 9.5474 5.2183 7.1284 9.2045 9.4783 4.4974 6.4008 4.6462 4.6590 8.9864 13.8226 12.1978 5.9637 11.1552 7.0265 5.8228 6.7533 8.7446 6.8333 6.9134 6.6700 8.2858 7.6681 4.4938 3.8085 3.7804 2.9789 5.8208 5.4468 5.2505 4.6799 4.1204 3.0188 1.3258 1.3891 5.1311 5.4338 4.5791 7.8084 5.0796 5.2713 7.9893 7.8604 3.3974 4.2007 6.7753 3.1648 7.7032 8.3862 3.5614 4.6537 1.4558 1.4511 3.5255 1.4311 1.4289 2.2704 4.8384 4.7547 3.8377 2.9442 2.3272 1.9851 1.9575 2.8316 3.4209 3.2694 1.5486 1.7726 1.5526 1.8842 2.3472 1.6913 1.1983 2.0534 2.1423 1.4022 1.3242 8.5869 8.1768 3.1605 4.1255 1.8849 3.5621 3.6297 1.0875 1.0810 1.0865 8.3667 8.3101 8.3467 8.4201 9.1009 9.1071 11.9309 11.0654 1.0625 1.0610 1.0615 1.0959 1.1004 1.1019 1.0935 1.0934 1.0929 1.0928 1.0643 1.0643 0.0001 0.0006 0.0021 0.0050 0.0071 0.0064 0.0134 0.0138 0.0178 0.0293 0.0346 0.0271 0.0876 0.0790 0.1029 0.0797 0.0459 0.0744 0.1047 0.1195 0.0745 0.1103 0.0875 0.0878 0.2664 0.4603 0.4439 0.2663 0.5339 0.3407 0.3534 0.4549 0.6068 0.5053 0.5731 0.5670 0.7990 0.8157 0.5040 0.4782 0.4758 0.4496 0.9628 0.9207 0.9245 0.8859 0.7986 0.6210 0.2750 0.2891 1.1371 1.2157 1.1554 2.0271 1.3575 1.5425 2.3615 2.4758 1.1632 1.4575 2.4115 1.1697 2.9563 3.3147 1.5192 2.0130 0.6739 0.6733 1.6641 0.7209 0.7211 1.2270 2.8836 2.8772 2.3724 1.9412 1.6084 1.4083 1.3915 2.0870 2.5763 2.4650 1.2754 1.5087 1.3262 1.6133 2.0334 1.4772 1.1494 2.0735 2.1688 1.4285 1.3895 9.3961 8.9538 3.5196 4.5954 2.1009 4.2431 4.3306 1.3195 1.3323 1.3774 11.7386 11.6704 12.2512 12.3653 14.3955 14.4329 20.1526 18.8692 5.6095 5.6479 5.7173 6.0159 6.1276 6.2045 6.5215 6.5256 6.5883 6.5936 7.8356 7.8436 0.0978 0.0679 0.0444 0.0480 0.1584 0.2880 0.0224 1.0637 1.8547 1.1100 1.5475 1.8675 0.0301 0.7210 0.4541 0.9657 1.3284 0.6203 2.3383 1.9761 0.8961 0.2179 0.0037 0.0525 11.8120 0.5105 3.3699 1.3418 0.4215 0.1447 3.5634 0.2268 2.9277 1.0699 6.1671 4.7101 7.8075 3.0672 3.9937 1.0395 1.2044 9.8351 9.8410 13.0316 45.8665 52.0450 17.6989 38.2717 8.2344 251.4338 32.1181 31.8309 3.8818 87.1510 9.8460 83.6949 2.8873 61.4053 20.7075 61.5983 4.3968 55.2186 53.4378 75.0955 0.3023 32.0492 16.2490 17.3877 117.4075 7.4840 7.4766 220.9194 624.9473 54.9678 27.3614 239.2818 73.1468 38.1527 94.8202 118.3943 321.8707 102.4694 94.0929 15.5435 0.3390 49.3130 32.6563 17.6608 19.7557 96.5879 138.6576 45.2439 0.3075 19.1695 19.3589 32.8924 4.1616 14.1063 313.2241 30.3484 26.6653 17.7570 13.4426 125.1833 21.0872 30.8027 27.1631 252.7786 302.1751 181.4573 137.1850 9.6373 8.5192 14.7915 0.9841 2.8127 25.8808 0.3847 0.4218 5.1034 5.2516 65.7744 70.2851 35 35 35 35 8 8 8 8 8 8 8 8 6 6 6 6 6 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 0.01 0.00 0.04 0.00 -0.04 0.30 0.01 -0.01 -0.18 0.00 0.01 -0.14 -0.01 0.02 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