Gaussian 09 GINC-KIMIK2065 CBGUSER 000232684 EM64L-G09RevD.01 19-Dec-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 290.55216099999984 0 1 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,1,7,5,3,6,4,2/CRV:14.1,19.4/rA:39ClP4OOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5027.inp" -scrdir="/scratch/" chk=000232684.chk nprocshared=4 mem=3GB #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 000232684 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 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 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 (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 1 2 2 2 3 3 4 5 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 2 4 6 7 8 16 9 10 19 12 9 11 12 10 20 14 21 13 22 23 24 25 15 26 27 17 28 29 16 30 31 32 33 18 34 35 19 36 37 38 39 2.0157 1.6428 1.6495 1.4594 1.4389 1.4471 1.4515 1.4528 1.4436 1.4421 1.5618 1.5338 1.5528 1.5458 1.1245 1.5315 1.1156 1.5324 1.1085 1.1098 1.1094 1.1076 1.5318 1.1075 1.1076 1.5325 1.1133 1.104 1.5261 1.1062 1.1086 1.103 1.1071 1.5343 1.1066 1.1064 1.5302 1.1047 1.109 1.1037 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 1 1 1 4 4 6 8 2 10 2 3 3 3 9 9 11 4 4 4 8 8 10 5 5 5 9 9 14 8 8 8 13 13 22 6 6 6 8 8 24 11 11 11 15 15 26 10 10 10 17 17 28 13 13 13 16 16 30 3 3 3 15 15 32 14 14 14 18 18 34 17 17 17 19 19 36 5 5 5 18 18 38 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 4 6 7 6 7 7 16 9 19 12 9 11 12 11 12 12 8 10 20 10 20 20 9 14 21 14 21 21 13 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 17 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 18 38 39 38 39 39 102.714 101.4781 115.4145 105.3735 115.0391 115.1109 116.7617 117.325 113.7582 116.3116 101.0206 112.9801 107.3967 113.9387 108.8301 111.9618 108.7627 105.912 109.785 114.1566 110.6469 107.4294 101.7586 110.5678 107.2391 114.2913 110.0654 112.2199 112.0777 109.9269 109.8235 109.312 110.0088 105.4803 111.9676 101.7798 110.3804 111.7717 112.103 108.3286 110.4531 109.6621 110.4032 110.1759 110.4403 105.5994 110.2187 109.1929 110.6483 109.8708 111.4148 105.3704 110.0678 110.7267 109.8333 110.2547 109.8577 106.0253 111.9927 108.3186 100.6971 112.4264 112.8619 109.8704 110.1543 109.8325 110.4371 110.0194 110.264 106.0575 110.4494 110.7528 109.4806 110.3296 109.4207 106.3132 111.4748 108.5456 101.4506 112.1711 112.6086 110.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 1 6 7 1 4 7 16 16 16 8 8 8 2 2 2 19 19 19 10 10 10 2 2 2 3 3 3 11 11 11 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 11 11 11 4 4 4 8 8 8 20 20 20 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 34 34 34 35 35 35 17 17 17 36 36 36 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 6 6 6 8 8 8 16 16 16 9 9 9 10 10 10 19 19 19 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 12 12 12 9 11 12 15 32 33 8 10 20 9 14 21 18 38 39 8 24 25 4 10 20 4 10 20 4 10 20 13 22 23 13 22 23 13 22 23 6 24 25 6 24 25 6 24 25 5 14 21 5 14 21 5 14 21 17 28 29 17 28 29 17 28 29 15 26 27 15 26 27 15 26 27 16 30 31 16 30 31 16 30 31 18 34 35 18 34 35 18 34 35 3 32 33 3 32 33 3 32 33 19 36 37 19 36 37 19 36 37 5 38 39 5 38 39 5 38 39 60.3263 -45.5522 -173.447 -64.1968 42.5856 170.4373 -170.769 -48.655 75.3017 52.6527 -71.8966 172.8317 57.8132 -179.0758 -63.3823 179.975 -58.2281 64.4108 57.4477 -66.5885 177.5264 -54.1372 -173.6535 71.502 -175.3858 66.5996 -54.72 63.1719 -54.8427 -176.1624 -62.5406 179.4448 58.1252 47.6474 -74.132 170.2433 162.1947 40.4153 -75.2094 -73.7637 164.4569 48.8323 170.6331 -75.9045 45.9445 62.061 175.5233 -62.6277 -64.7919 48.6704 170.5194 105.938 -13.2483 -140.5897 -134.43 106.3837 -20.9577 -11.347 -130.5333 102.1253 56.1504 -64.6295 179.833 170.2399 49.46 -66.0775 -63.5332 175.6869 60.1494 -51.9548 -173.5664 70.4841 70.176 -51.4357 -167.3851 -174.4456 63.9428 -52.0066 55.2929 177.4545 -65.7851 176.6002 -61.2381 55.5222 -67.1242 55.0374 171.7977 -54.7617 -176.096 67.2764 65.6112 -55.7231 -172.3507 -177.9984 60.6673 -55.9602 -54.8421 67.3924 -167.6435 -177.2827 -55.0482 69.9159 66.2214 -171.5441 -46.5801 53.6477 176.1821 -66.9038 174.8705 -62.5951 54.319 -68.4929 54.0415 170.9556 -54.3348 67.6294 -167.5957 -177.1166 -55.1524 69.6225 66.2525 -171.7833 -47.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11865 LenP2D= 37151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.64D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00563 0.00576 0.00621 0.00633 0.00693 0.01096 0.01175 0.01208 0.01842 0.02570 0.02650 0.02878 0.02886 0.03618 0.03921 0.04054 0.04094 0.04218 0.04516 0.04618 0.04648 0.04725 0.04876 0.04944 0.05056 0.05168 0.05300 0.05560 0.05686 0.05698 0.06104 0.06179 0.06503 0.07331 0.07518 0.07711 0.07875 0.07904 0.07917 0.07941 0.07964 0.08007 0.08268 0.08443 0.08742 0.09293 0.09854 0.10839 0.11413 0.11619 0.11708 0.11828 0.11920 0.12284 0.12599 0.13208 0.14272 0.14298 0.14897 0.16140 0.16526 0.16812 0.17598 0.17685 0.19171 0.20132 0.20544 0.21268 0.21873 0.23399 0.26941 0.27287 0.27675 0.28291 0.28425 0.28582 0.28702 0.28735 0.29176 0.29535 0.30291 0.31416 0.32058 0.32264 0.32612 0.32650 0.32724 0.32773 0.32849 0.32866 0.32881 0.32924 0.32972 0.32992 0.33004 0.33012 0.33131 0.33177 0.33290 0.33369 0.33589 0.35379 0.36574 0.37113 0.37847 0.38112 0.38842 0.40839 0.42097 0.74112 RFO step: Lambda=-8.81385268D-07. 1 2 3 0.00145935 0.00000110 0.00000000 0.00000115 0.00000091 0.00000091 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 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 A78 A79 A80 A81 A82 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4.31843 3.25268 3.27207 2.96940 2.80274 2.80432 2.84167 2.80021 2.78606 2.82606 2.95569 2.92286 2.94437 2.90647 2.09346 2.91909 2.10491 2.92430 2.08928 2.08858 2.07851 2.09036 2.92136 2.08826 2.09372 2.92535 2.08598 2.08970 2.90453 2.09177 2.09265 2.09840 2.08282 2.92355 2.08932 2.09861 2.90956 2.09288 2.09152 2.10539 2.08345 1.80479 1.78473 2.02851 1.78872 2.01352 2.01013 2.01017 2.05128 1.94678 2.00832 1.78564 1.94786 1.86715 1.98720 1.89630 1.96759 1.90952 1.87692 1.89307 2.02999 1.88787 1.86233 1.82294 1.92101 1.88643 2.02945 1.87407 1.92305 1.96090 1.89403 1.91192 1.88815 1.93337 1.87280 1.96347 1.79451 1.91063 1.96318 1.91403 1.91465 1.91998 1.90803 1.93433 1.92671 1.91923 1.85466 1.91551 1.89426 1.92857 1.92538 1.93199 1.86731 1.92307 1.93788 1.91354 1.90451 1.90872 1.87533 1.95734 1.92053 1.80772 1.92742 1.95678 1.88983 1.92675 1.91962 1.91389 1.92802 1.90901 1.86554 1.91910 1.93618 1.91284 1.91188 1.90373 1.87944 1.94711 1.90598 1.82887 1.92062 1.95749 1.90105 1.05119 -0.79957 -2.99785 -1.09917 0.76704 2.96752 -3.01443 -0.88305 1.27675 0.93645 -1.21631 3.04991 1.01860 -3.04505 -1.03714 3.03636 -1.05626 1.04470 1.04066 -1.08624 -3.12055 -1.00415 -3.12029 1.12853 -3.07543 1.07762 -1.01644 1.10343 -1.02671 -3.12077 -1.10496 3.04809 0.95403 0.88564 -1.20134 3.04229 2.89636 0.80937 -1.23018 -1.21627 2.97992 0.94037 3.04692 -1.21955 0.91616 1.13099 -3.13547 -0.99976 -1.08866 0.92806 3.06377 1.73237 -0.38803 -2.55043 -2.40360 1.75919 -0.40321 -0.29586 -2.41626 1.70453 1.01531 -1.09003 -3.13246 3.08286 0.97752 -1.06490 -1.06341 3.11443 1.07201 -0.94521 -3.06359 1.18098 1.14520 -0.97318 -3.01179 -3.08984 1.07497 -0.96364 0.97275 3.08484 -1.12884 3.07992 -1.09117 0.97834 -1.16241 0.94969 3.01920 -0.96766 -3.09964 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2.08347 1.80500 1.78498 2.02798 1.78811 2.01386 2.01044 2.01004 2.05129 1.94686 2.00801 1.78514 1.94815 1.86750 1.98759 1.89620 1.96716 1.90939 1.87794 1.89258 2.03028 1.88705 1.86240 1.82301 1.92116 1.88581 2.03002 1.87423 1.92266 1.96089 1.89420 1.91146 1.88800 1.93351 1.87313 1.96312 1.79452 1.91074 1.96320 1.91394 1.91497 1.91994 1.90790 1.93448 1.92672 1.91914 1.85477 1.91561 1.89417 1.92848 1.92544 1.93197 1.86736 1.92289 1.93787 1.91365 1.90446 1.90868 1.87551 1.95742 1.92042 1.80768 1.92731 1.95687 1.88992 1.92670 1.91967 1.91396 1.92799 1.90892 1.86559 1.91902 1.93632 1.91283 1.91158 1.90386 1.87958 1.94727 1.90597 1.82887 1.92053 1.95744 1.90105 1.04973 -0.80117 -2.99961 -1.09742 0.76890 2.96955 -3.01430 -0.88261 1.27708 0.93649 -1.21610 3.05008 1.01932 -3.04335 -1.03508 3.03603 -1.05577 1.04442 1.04048 -1.08640 -3.12070 -1.00547 -3.12146 1.12694 -3.07519 1.07638 -1.01733 1.10344 -1.02817 -3.12189 -1.10459 3.04698 0.95327 0.88516 -1.20175 3.04166 2.89570 0.80879 -1.23100 -1.21711 2.97917 0.93938 3.04650 -1.22018 0.91590 1.13102 -3.13566 -0.99958 -1.08875 0.92776 3.06384 1.73198 -0.38901 -2.55143 -2.40314 1.75906 -0.40336 -0.29621 -2.41720 1.70357 1.01496 -1.09045 -3.13283 3.08310 0.97769 -1.06468 -1.06285 3.11493 1.07255 -0.94505 -3.06334 1.18110 1.14547 -0.97282 -3.01157 -3.08917 1.07572 -0.96303 0.97308 3.08497 -1.12841 3.08007 -1.09122 0.97858 -1.16217 0.94972 3.01952 -0.96757 -3.09952 1.13681 1.11880 -1.01314 -3.06000 -3.10090 1.05034 -0.99652 -0.96610 1.18261 -2.99137 -3.09787 -0.94916 1.16004 1.13837 -2.99610 -0.88689 0.94025 3.05749 -1.15235 3.06729 -1.09866 0.97469 -1.16715 0.95009 3.02344 -0.97267 1.14577 -3.01838 -3.10466 -0.98622 1.13281 1.12536 -3.03938 -0.92035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000037 0.007253 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422880e-06 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 1 2 2 2 3 3 4 5 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 2 4 6 7 8 16 9 10 19 12 9 11 12 10 20 14 21 13 22 23 24 25 15 26 27 17 28 29 16 30 31 32 33 18 34 35 19 36 37 38 39 2.2852 1.7212 1.7315 1.5713 1.4831 1.484 1.5037 1.4818 1.4743 1.4955 1.5641 1.5467 1.5581 1.538 1.1078 1.5447 1.1139 1.5475 1.1056 1.1052 1.0999 1.1062 1.5459 1.1051 1.1079 1.548 1.1039 1.1058 1.537 1.1069 1.1074 1.1104 1.1022 1.5471 1.1056 1.1105 1.5397 1.1075 1.1068 1.1141 1.1025 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 A78 A79 A80 A81 A82 1 1 1 4 4 6 8 2 10 2 3 3 3 9 9 11 4 4 4 8 8 10 5 5 5 9 9 14 8 8 8 13 13 22 6 6 6 8 8 24 11 11 11 15 15 26 10 10 10 17 17 28 13 13 13 16 16 30 3 3 3 15 15 32 14 14 14 18 18 34 17 17 17 19 19 36 5 5 5 18 18 38 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 4 6 7 6 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-0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 1 6 7 1 4 7 16 16 16 8 8 8 2 2 2 19 19 19 10 10 10 2 2 2 3 3 3 11 11 11 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 11 11 11 4 4 4 8 8 8 20 20 20 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 34 34 34 35 35 35 17 17 17 36 36 36 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 6 6 6 8 8 8 16 16 16 9 9 9 10 10 10 19 19 19 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 12 12 12 9 11 12 15 32 33 8 10 20 9 14 21 18 38 39 8 24 25 4 10 20 4 10 20 4 10 20 13 22 23 13 22 23 13 22 23 6 24 25 6 24 25 6 24 25 5 14 21 5 14 21 5 14 21 17 28 29 17 28 29 17 28 29 15 26 27 15 26 27 15 26 27 16 30 31 16 30 31 16 30 31 18 34 35 18 34 35 18 34 35 3 32 33 3 32 33 3 32 33 19 36 37 19 36 37 19 36 37 5 38 39 5 38 39 5 38 60.2288 -45.812 -171.764 -62.9778 43.948 170.0261 -172.7143 -50.5949 73.1526 53.6546 -69.6892 174.7469 58.3612 -174.4688 -59.4235 173.9706 -60.5194 59.8568 59.6254 -62.2367 -178.7942 -57.5338 -178.7794 64.66 -176.2091 61.7428 -58.2378 63.222 -58.8261 -178.8067 -63.3093 174.6425 54.6619 50.7437 -68.832 174.3103 165.9493 46.3737 -70.484 -69.6873 170.737 53.8793 174.5758 -69.8748 52.4924 64.8012 -179.6494 -57.2822 -62.3754 53.174 175.5411 99.2572 -22.2327 -146.129 -137.7162 100.7939 -23.1025 -16.9516 -138.4415 97.6621 58.173 -62.4543 -179.4766 176.6351 56.0078 -61.0145 -60.9289 178.4438 61.4215 -54.1568 -175.5309 67.6654 65.615 -55.7591 -172.5628 -177.0347 61.5911 -55.2125 55.7343 176.7484 -64.6775 176.4663 -62.5195 56.0546 -66.601 54.4131 172.9872 -55.4429 -177.5965 65.1349 64.0989 -58.0548 -175.3234 -177.6768 60.1696 -57.099 -55.3238 67.7978 -171.3596 -177.4746 -54.353 66.4896 65.2541 -171.6243 -50.7818 53.8658 175.1944 -66.0255 175.7358 -62.9356 55.8445 -66.8791 54.4495 173.2296 -55.7228 65.6533 -172.929 -177.8812 -56.5051 64.9125 64.485 -174.1389 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.55216099999984 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74385 1.22399 0.97444 1.01117 1.08856 0.91523 1.80162 1.80137 1.78604 0.22704 0.22704 0.22787 0.91266 0.90948 0.71784 0.95271 0.94668 0.63019 0.74223 1.22732 0.95341 1.02715 1.01011 0.32721 1.83052 1.83475 1.83154 0.16508 0.16356 0.16293 0.57491 0.62068 0.60642 0.31724 0.18675 0.31950 1.13230 0.85938 0.93544 0.93049 1.24233 0.95447 1.24705 0.41708 0.13151 0.42070 1.13232 0.85939 0.92665 0.97579 1.09257 1.10461 1.25428 0.33964 0.34502 0.45926 1.13234 0.85936 0.94251 0.91318 0.98481 1.34368 1.10385 0.18250 0.47055 0.33609 1.13232 0.85939 0.93217 0.93911 1.18315 0.98575 1.28239 0.42374 0.21769 0.47106 1.13257 0.85908 0.96686 0.97787 1.17536 1.07370 1.14482 0.44145 0.34619 0.41255 1.17442 0.81389 0.74156 0.47676 0.87063 0.77967 0.88040 -0.00560 -0.01813 -0.04854 1.17448 0.81372 0.74074 0.67121 0.89236 0.69975 0.94370 0.07002 -0.01462 0.21108 1.17442 0.81395 0.74250 0.56984 0.82198 0.94512 0.79118 0.01698 0.14997 0.00668 1.17421 0.81418 0.71880 0.64197 0.92815 0.89942 0.86161 0.19727 0.11557 0.08726 1.17438 0.81402 0.74078 0.66618 0.91506 0.73518 0.94952 0.13919 0.09018 0.23702 1.17425 0.81424 0.72034 0.63346 0.90177 0.85565 0.91394 0.16122 0.05017 0.22861 1.17424 0.81420 0.72265 0.61878 0.87926 0.90972 0.89179 0.06914 0.16176 0.17220 1.17425 0.81428 0.72512 0.60494 0.91658 0.89917 0.86253 0.17523 0.14915 0.04979 1.17439 0.81414 0.74707 0.61249 0.93564 0.74630 0.91634 0.20755 0.08271 0.10662 1.17427 0.81423 0.72110 0.62776 0.86416 0.91899 0.88474 0.07249 0.21943 0.13928 1.17426 0.81428 0.72591 0.60357 0.90614 0.90172 0.86663 0.16362 0.16246 0.05978 1.17439 0.81415 0.74810 0.59567 0.71436 0.93737 0.94692 0.06148 0.16172 0.16780 0.49804 0.18292 0.51298 0.26498 0.51369 0.25686 0.50899 0.25131 0.51268 0.24796 0.50810 0.22227 0.51331 0.25323 0.51465 0.27202 0.50471 0.24498 0.51523 0.27237 0.51163 0.27601 0.51136 0.27982 0.51967 0.28707 0.51478 0.25730 0.51458 0.26049 0.51500 0.28848 0.51315 0.28632 0.51097 0.27571 0.51812 0.30292 0.51608 0.26529 -2.3595 6.4355 -1.7805 7.0819 -125.7444 -135.0311 -129.7799 15.9250 3.5155 -2.3022 4.4407 -4.8460 0.4053 15.9250 3.5155 -2.3022 -96.9481 162.5071 -123.6003 -39.4970 57.9670 -31.3138 -8.2475 31.7787 -38.1589 -2.3951 -3637.4717 -2881.6846 -1265.1370 77.4627 -184.2125 127.6106 310.2623 -178.4566 328.6897 -1142.6657 -824.0197 -682.6240 106.1197 -45.2993 2.1528 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 0 290.55216099999984 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,7,5,3,6,4,2;1/CRV:13.1;/rA:39Cl0POOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285217 0.000000 4.956021 4.480716 0.000000 3.163694 1.721245 3.725174 0.000000 4.753642 4.676551 3.731869 3.217259 0.000000 3.146497 1.731507 3.794047 2.692497 5.365498 0.000000 3.296197 1.571338 5.949144 2.783727 5.855709 2.789571 0.000000 4.182948 3.176591 1.483147 2.504136 3.710357 2.539175 4.555180 0.000000 3.529271 2.759826 2.373860 1.503749 2.387151 3.046524 4.133577 1.564086 0.000000 4.800434 4.070593 2.944936 2.453732 1.481809 4.508665 5.233275 2.635217 1.538037 0.000000 5.393254 3.824911 2.506252 3.072039 4.570156 3.091724 4.842341 1.546709 2.606850 3.182382 0.000000 3.492463 2.725601 2.444810 2.978915 4.787662 1.495489 4.105373 1.558093 2.536265 3.957639 2.585086 0.000000 6.500101 5.050029 2.939624 4.559134 5.843334 3.890394 6.033201 2.570486 3.965771 4.508714 1.547473 3.190382 0.000000 5.604754 4.437929 4.238703 2.730183 2.480442 5.109277 5.202087 3.620752 2.618291 1.544715 3.597286 4.919497 5.001639 0.000000 7.025769 5.976399 2.506865 5.315697 5.779614 4.856242 7.172097 2.970313 4.317318 4.630118 2.534057 3.748566 1.545915 5.404670 0.000000 6.114056 5.543053 1.483982 4.985277 5.146198 4.469687 6.937543 2.504877 3.768604 4.283664 2.936482 3.076714 2.528228 5.427150 1.537013 0.000000 6.923759 5.951142 5.205632 4.237197 2.925443 6.629455 6.676505 4.911153 3.948676 2.529564 4.830219 6.313752 6.062240 1.548030 6.221125 6.305585 0.000000 6.893249 6.410513 5.670452 4.753700 2.492509 7.260981 7.220597 5.568349 4.357616 2.938116 5.863394 6.869294 7.128301 2.541464 7.116149 6.902793 1.547077 0.000000 6.182563 6.075360 4.731442 4.518680 1.474321 6.765910 7.154293 4.914346 3.735543 2.444128 5.549214 6.140444 6.728831 2.923356 6.500936 6.000616 2.527841 1.539672 0.000000 2.934435 2.970806 2.560385 2.131606 2.286431 3.336870 4.451121 2.180384 1.107810 2.138284 3.537337 2.699440 4.735143 3.420101 4.886069 4.006365 4.584058 4.643610 3.734691 0.000000 5.572728 4.847144 2.475157 3.334273 2.112150 4.937864 6.082464 2.632052 2.151632 1.113870 3.022745 4.117680 4.068832 2.194110 3.888057 3.616941 2.783611 3.303322 2.674928 2.710875 0.000000 5.966946 4.423746 2.815938 3.277107 4.190604 4.024404 5.379596 2.168181 2.734852 2.727042 1.105600 3.519662 2.164442 2.893078 2.795820 3.350314 3.928975 5.085152 4.932829 3.754480 2.428826 0.000000 5.250249 3.332865 3.450910 2.829929 5.035670 2.705431 4.060616 2.181199 2.938262 3.656210 1.105227 2.780049 2.197593 3.753952 3.502719 3.935610 5.117186 6.217445 6.081396 3.909595 3.775610 1.780664 0.000000 4.411963 3.618014 2.805319 3.980717 5.742336 2.043558 4.825655 2.224428 3.519376 4.828322 2.822752 1.099902 2.861931 5.756280 3.413422 2.871568 7.112194 7.765909 7.030789 3.728035 4.806272 3.867465 3.053213 0.000000 2.934666 2.982653 2.623728 3.330075 4.674487 2.136101 4.463124 2.193472 2.742258 4.173997 3.531895 1.106172 4.136065 5.336051 4.405111 3.383396 6.663450 6.980095 6.066343 2.436044 4.382449 4.342892 3.813459 1.803809 0.000000 7.395964 5.738781 3.940438 5.189969 6.527773 4.665506 6.525762 3.516355 4.760468 5.113026 2.178867 4.187769 1.105060 5.321775 2.191242 3.492120 6.270507 7.496072 7.288661 5.638790 4.654737 2.461144 2.538402 3.851201 5.184964 0.000000 6.357854 4.961598 3.367553 4.854266 6.493929 3.524464 5.890025 2.896866 4.396892 5.227512 2.200345 2.934367 1.107947 5.795596 2.187922 2.827913 6.979998 7.989200 7.518067 5.042780 4.907221 3.092028 2.522711 2.282106 3.894597 1.770456 0.000000 5.167270 4.015727 4.880026 2.412723 2.732117 5.028876 4.565448 4.056562 2.832286 2.165319 4.158752 5.111588 5.662502 1.103853 6.227909 6.159453 2.191230 2.822403 3.323038 3.509648 3.094164 3.654820 4.071849 6.040815 5.466611 6.008731 6.326505 0.000000 5.979186 4.442400 4.260397 2.869682 3.442212 4.880139 5.086145 3.476927 2.901315 2.192113 2.996504 4.779674 4.335987 1.105822 4.940750 5.245613 2.197530 3.508682 3.930744 3.906614 2.548514 2.210190 3.030882 5.477175 5.406839 4.485978 5.157705 1.776138 0.000000 7.901648 6.885431 3.449944 6.356916 6.847816 5.609104 8.042756 3.978292 5.386772 5.730588 3.506487 4.517237 2.200773 6.489970 1.106915 2.168465 7.257360 8.164186 7.530876 5.901116 4.954926 3.814138 4.364093 3.956816 5.142948 2.563862 2.507765 7.320907 5.981860 0.000000 7.507141 6.425552 2.801396 5.487002 5.504239 5.537484 7.604639 3.361256 4.428624 4.360060 2.809833 4.466553 2.183304 5.011452 1.107383 2.171930 5.588715 6.518016 5.996986 5.066704 3.461374 2.617139 3.827732 4.330097 5.090043 2.501722 3.098632 5.956648 4.563710 1.785119 0.000000 5.952762 5.510257 2.136468 5.298036 5.845880 4.209539 6.884472 2.853890 4.225174 5.036094 3.401258 2.822123 2.844146 6.202809 2.187952 1.110423 7.216963 7.786862 6.841768 4.335371 4.527222 4.076873 4.222416 2.314061 3.043099 3.855747 2.694741 6.816867 6.002469 2.477826 3.094788 0.000000 6.750396 6.424165 2.045679 5.759341 5.332438 5.457792 7.875435 3.383422 4.403266 4.683727 3.899268 4.010950 3.500638 5.917208 2.202894 1.102182 6.587759 7.032491 6.002912 4.488384 3.877024 4.114927 4.947651 3.862413 4.107060 4.354636 3.865746 6.718280 5.858350 2.577102 2.482594 1.793205 0.000000 7.605144 6.457487 6.164292 4.800106 3.921325 7.229016 6.954334 5.723371 4.786266 3.493440 5.446779 7.084097 6.674780 2.188327 6.980663 7.216261 1.105620 2.193644 3.493531 5.491121 3.804962 4.519249 5.568802 7.868019 7.513630 6.737353 7.593514 2.518993 2.539199 7.991345 6.329740 8.114454 7.558168 0.000000 7.530297 6.531371 5.011357 4.823152 3.358120 6.955555 7.368937 4.947783 4.269955 2.810693 4.735962 6.456239 5.751662 2.187767 5.715904 5.921972 1.110536 2.183312 2.821338 4.937843 2.605078 3.725841 5.199822 7.134947 6.850068 5.893775 6.757101 3.104156 2.517088 6.685359 4.939634 6.921420 6.098955 1.780182 0.000000 7.958655 7.516194 6.495447 5.851646 3.441168 8.331707 8.310612 6.528069 5.397406 3.927790 6.754984 7.880064 7.926814 3.511160 7.799261 7.638091 2.201011 1.107506 2.176689 5.660759 4.096654 5.897133 7.161482 8.739766 7.984160 8.231029 8.845640 3.851264 4.365764 8.801039 7.091557 8.581048 7.656790 2.567890 2.499873 0.000000 6.626823 6.224376 6.240643 4.671768 2.776291 7.308343 6.873676 5.951111 4.574303 3.370710 6.314315 7.105740 7.695758 2.829082 7.837613 7.568843 2.183358 1.106783 2.170119 4.787207 4.012254 5.634064 6.511022 8.078399 7.172772 8.084967 8.478396 2.661364 3.840662 8.916790 7.336357 8.368212 7.783885 2.501996 3.095715 1.787804 0.000000 6.799915 6.631488 4.462835 5.066828 2.120263 7.069549 7.809868 4.926016 4.040917 2.709882 5.479635 6.252890 6.460767 3.344128 6.010091 5.552432 2.820538 2.188084 1.114124 4.094920 2.458436 4.799813 6.175132 7.023754 6.214374 6.996491 7.314475 4.016922 4.171800 6.972269 5.397367 6.481681 5.401561 3.840574 2.658687 2.496464 3.095307 0.000000 6.354439 6.602749 5.430389 5.178596 2.053982 7.393466 7.680905 5.687018 4.437639 3.356050 6.487745 6.768483 7.666209 3.903510 7.381215 6.722018 3.503161 2.206014 1.102514 4.189943 3.646681 5.953680 7.007938 7.694700 6.533612 8.291020 8.396286 4.110457 4.956046 8.391591 6.925820 7.496997 6.640258 4.359665 3.854067 2.576474 2.492442 1.803738 0.000000 0.3311203 0.2712340 0.1890238 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11782 LenP2D= 36737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.67D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1644.84451254147 -1644.51295470637 0.331557835092 -1645.17450913717 -0.661554430793 -1645.33420659113 -0.159697453967 -1645.39641638076 -0.062209789625 -1645.40711847163 -0.010702090873 -1645.40784197929 -0.000723507656 -1645.40793957577 -0.000097596478 -1645.40795552178 -0.000015946011 -1645.40795969235 -0.000004170568 -1645.40809452167 -0.000134829326 -1645.40809495690 -0.000000435229 -1645.40809450060 0.000000456302 -1645.40809631700 -0.000001816403 -1645.40809637501 -0.000000058011 -1645.40809637725 -0.000000002237 -1645.40809637735 -0.000000000102 -1645.40809637733 0.000000000024 -1645.40809638 18 1.640562880905e+03 -7.886540733942e+03 2.596124281565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. -9.28281946e-01 2.53191619e+00 -7.00514626e-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 17 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003641348 -0.008639467 0.085362708 -0.018840978 0.053999042 0.003204184 -0.015640482 -0.001666264 0.009289300 -0.021139624 -0.004160318 -0.014821555 0.006501905 -0.005770163 0.012538173 0.026399878 0.010494496 -0.015256042 0.042045686 -0.109366774 -0.063847452 0.000592338 -0.010589490 0.009462808 -0.010781889 0.015754978 -0.003689118 0.007689371 0.003881988 0.005571307 -0.001704728 -0.010452740 -0.009508602 0.011500368 0.025651326 -0.001067003 0.005198626 0.001613689 -0.008127694 0.004030412 -0.008420470 -0.004475686 -0.001438316 0.009214145 -0.003683008 -0.005942062 0.011222100 0.006691283 -0.003163089 -0.001742040 -0.007654277 -0.007977474 -0.004230946 0.001105546 -0.006045251 -0.004786523 0.010528145 0.001595408 0.003760975 -0.010858832 0.002335784 -0.001917348 -0.002819543 0.001276055 0.002338155 0.002368027 -0.000654761 0.001191547 0.001936659 -0.005477120 0.001092874 0.003609617 -0.004795474 0.000304251 -0.000609310 -0.000097896 -0.000754476 0.001200864 0.000334749 0.001048478 0.001037187 -0.002074989 0.006453868 -0.000033903 0.000083305 0.001348139 -0.001349264 0.001196629 0.000463318 0.001526424 -0.000137400 -0.001630186 0.001361757 0.005188725 0.005784769 -0.001026998 0.006791971 0.005014850 -0.003096018 0.000208234 0.000114499 0.000167222 -0.000518531 0.002961892 0.000531437 -0.001886055 0.001722950 0.000237867 0.001563073 0.001362073 0.000447834 -0.005361215 0.004797811 -0.002914399 -0.007213837 0.002534992 -0.003339645 0.109366774 0.017011213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.45660540787 -1645.45672682538 -0.000121417512 -1645.45668292036 0.000043905018 -1645.45673094269 -0.000048022324 -1645.45700001550 -0.000269072810 -1645.45700038625 -0.000000370750 -1645.45700059128 -0.000000205039 -1645.45700131732 -0.000000726038 -1645.45700149553 -0.000000178205 -1645.45700149972 -0.000000004196 -1645.45700149997 -0.000000000243 -1645.45700150000 -0.000000000034 -1645.45700149999 0.000000000010 -1645.45700150 13 1.639007619964e+03 -7.767060108942e+03 2.537567688636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 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 -100.706703 -76.533699 -18.825811 -18.823448 -18.787853 -18.784373 -18.761496 -9.991288 -9.983114 -9.980804 -9.963099 -9.959735 -9.941707 -9.918120 -9.917121 -9.917035 -9.902040 -9.898471 -9.898118 -9.184779 -7.009812 -6.997540 -6.997278 -6.503594 -4.719913 -4.719617 -4.719581 -1.003753 -0.957168 -0.955982 -0.932504 -0.918533 -0.761112 -0.748208 -0.743479 -0.726508 -0.708058 -0.667355 -0.645912 -0.603943 -0.597583 -0.580064 -0.566385 -0.544492 -0.514665 -0.498879 -0.482148 -0.470403 -0.456843 -0.446090 -0.441973 -0.431879 -0.420393 -0.414454 -0.405839 -0.403679 -0.401719 -0.391113 -0.382927 -0.371533 -0.368474 -0.358038 -0.354118 -0.346190 -0.342367 -0.329690 -0.318301 -0.315066 -0.311826 -0.308928 -0.297038 -0.294061 -0.291335 -0.285803 -0.282606 -0.278801 -0.274312 -0.269525 -0.261456 -0.258279 -0.229520 -0.204104 -0.133141 -0.034224 -0.021703 0.017452 0.033147 0.049475 0.062889 0.069432 0.072404 0.083391 0.091138 0.096357 0.097528 0.099604 0.103972 0.110096 0.112242 0.116619 0.127131 0.135119 0.139419 0.141757 0.146146 0.152011 0.160537 0.165720 0.169574 0.176901 0.186082 0.186337 0.190256 0.193429 0.199636 0.205727 0.208924 0.214426 0.219252 0.225265 0.231116 0.245127 0.248239 0.258132 0.272489 0.274457 0.290189 0.293576 0.303893 0.310590 0.318044 0.323396 0.325465 0.331048 0.341483 0.346011 0.355767 0.367985 0.376445 0.380973 0.385206 0.402115 0.409074 0.409691 0.418674 0.425800 0.434846 0.438362 0.444433 0.460404 0.471355 0.479431 0.493522 0.496570 0.507374 0.521986 0.532096 0.552014 0.579763 0.598372 0.611690 0.619522 0.632626 0.650937 0.660238 0.679049 0.705165 0.719911 0.739883 0.752938 0.778459 0.787044 0.801141 0.844773 0.851711 0.862937 0.881986 0.888354 0.897417 0.912623 0.925740 0.936467 0.940783 0.947610 0.963946 0.973097 0.992594 1.003457 1.020314 1.040386 1.059286 1.065206 1.067359 1.081997 1.094135 1.098843 1.107956 1.111361 1.137458 1.143911 1.155798 1.167759 1.183921 1.208564 1.212231 1.257516 1.282662 1.300950 1.307938 1.361309 1.384867 1.418975 1.435954 1.489619 1.525079 1.620711 1.689702 1.778359 1.799323 4.583256 4.618373 4.710428 5.883047 5.885799 5.914537 6.208816 8.614839 22.416922 22.469882 22.517429 22.555272 22.565241 22.584090 22.609940 22.642552 22.650863 22.659517 22.666552 22.680740 41.441543 41.443494 41.493601 41.558904 41.568192 166.561041 217.479920 137.017142 106.132941 29.117217 29.117037 29.117160 29.118340 29.117470 15.959567 15.957035 15.957189 15.959061 15.958424 15.959032 15.958070 15.956114 15.957613 15.958203 15.957672 15.956748 21.398971 20.480856 20.497659 20.498131 15.608384 14.677035 14.677271 14.670417 2.437075 2.472045 2.636138 2.458084 2.833025 1.969930 2.727813 1.529649 1.468791 1.562985 1.673714 1.626141 1.517829 1.921226 1.520256 1.889712 1.615188 1.317073 1.396375 1.638857 1.352980 1.367714 1.518905 1.392164 1.457122 1.347997 1.304747 1.183167 1.425255 1.231822 1.234141 1.670239 1.801304 1.811296 1.768508 1.511324 1.501703 1.532188 1.581201 1.323278 1.489721 1.289851 1.786909 1.617987 1.497577 2.143693 1.881737 2.101870 2.190219 2.288141 2.382576 2.065190 2.011934 2.260190 2.226499 3.371833 2.706019 2.712307 2.657361 2.119757 1.983148 1.439347 1.734753 1.418390 1.524710 1.251866 1.334976 1.491483 1.420646 1.659467 1.240449 1.515196 1.245578 1.360629 1.294235 1.673075 1.648443 1.502436 1.122771 1.321410 1.626908 1.665844 1.421560 1.435668 1.458501 1.602136 1.417430 1.368669 1.491122 1.380443 1.584009 1.481788 1.352937 1.708872 1.750614 1.429931 1.406252 1.379703 1.437185 1.629740 1.817724 1.838129 1.578864 1.691232 2.054278 2.022110 1.759986 1.845522 2.055725 1.698730 2.023796 1.812315 2.229803 1.931598 2.201670 2.301855 2.417437 2.339592 2.447038 2.176693 2.220118 2.238393 2.372362 2.202236 2.010593 2.238813 2.035378 2.224721 2.340117 2.028096 2.552895 2.310691 2.028410 2.106458 2.042475 2.415283 2.263035 2.365603 2.315319 2.877854 2.964052 2.442039 2.754247 2.609744 3.120778 2.820301 2.730967 2.926601 2.874246 2.910940 3.020243 2.873911 2.943934 2.903465 2.960670 2.873189 2.944429 2.904648 3.079884 3.044140 3.011829 3.066715 3.019790 2.942172 2.968500 2.885199 2.626341 2.893793 2.843516 2.713451 2.785925 2.824759 2.770459 2.803768 2.880390 2.802970 2.806746 3.036176 2.855012 3.060436 3.072834 3.005616 2.838800 2.776361 2.966426 3.683657 3.166989 4.711198 4.762929 5.180232 5.363737 5.373884 11.429809 11.441312 11.563254 16.517779 16.545474 16.600604 25.327795 34.734781 57.417795 57.414593 57.412147 57.409114 57.409223 57.398847 57.394042 57.383921 57.391405 57.377791 57.378300 57.384581 105.849928 105.847589 105.845641 105.843671 105.840595 431.430238 561.671930 1.639007619964D+03 PT4245.200S 2017-12-19T23:57:15.000+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 Cl P O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.097779 1.098668 -0.270752 -0.489528 -0.268879 -0.426768 -0.530449 0.334945 -0.202452 -0.032599 -0.438436 -0.461515 -0.453654 -0.413738 -0.371031 -0.343264 -0.436435 -0.378361 -0.321948 0.319040 0.222041 0.229458 0.239700 0.239354 0.269628 0.233465 0.213325 0.250316 0.212395 0.212358 0.208819 0.193260 0.227921 0.224932 0.196518 0.200526 0.213316 0.178967 0.218635 0.00000 -18.78437 -18.76150 -9.99129 -9.98311 -9.98080 -9.96310 -9.95974 -9.94171 -9.91812 -9.91712 -9.91704 -9.90204 -9.89847 -9.89812 -9.18478 -7.00981 -6.99754 -6.99728 -6.50359 -4.71991 -4.71962 -4.71958 -1.00375 -0.95717 -0.95598 -0.93250 -0.91853 -0.76111 -0.74821 -0.74348 -0.72651 -0.70806 -0.66736 -0.64591 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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0.23005 0.90002 0.89641 0.65735 0.99786 0.99591 0.68847 0.74235 1.22716 0.95594 1.02573 1.03067 0.42171 1.82775 1.83091 1.82849 0.16615 0.16450 0.16557 0.52830 0.57626 0.53736 0.27536 0.16509 0.37021 1.13240 0.85931 0.94158 0.94379 1.21396 0.93610 1.25243 0.41716 0.15666 0.43358 1.13250 0.85925 0.94208 0.98185 1.06144 1.09053 1.22707 0.36879 0.36826 0.46494 1.13242 0.85931 0.94627 0.92796 0.97233 1.32206 1.10705 0.20148 0.45956 0.34868 1.13252 0.85924 0.94839 0.95081 1.16393 0.94905 1.26132 0.44181 0.26038 0.47754 1.13280 0.85893 0.98063 0.99952 1.16371 1.02823 1.10010 0.46466 0.37519 0.42841 1.17449 0.81388 0.74113 0.49927 0.85849 0.76454 0.87789 0.00077 -0.01904 -0.01439 1.17450 0.81372 0.74107 0.68389 0.88296 0.69059 0.95222 0.06242 -0.01464 0.18170 1.17443 0.81396 0.74022 0.58025 0.82293 0.93831 0.78774 0.00324 0.14262 0.01545 1.17424 0.81418 0.71987 0.64332 0.92471 0.89889 0.85505 0.17911 0.12456 0.08835 1.17444 0.81400 0.74332 0.67196 0.89479 0.73816 0.94344 0.13138 0.10410 0.21074 1.17428 0.81425 0.72027 0.64165 0.89773 0.84871 0.91444 0.15754 0.04954 0.22589 1.17426 0.81421 0.72305 0.62462 0.87338 0.91789 0.87983 0.07932 0.17929 0.15172 1.17428 0.81428 0.72515 0.60995 0.91577 0.89446 0.85707 0.18467 0.14581 0.05273 1.17443 0.81415 0.74530 0.62450 0.92456 0.74628 0.90745 0.19791 0.09146 0.10610 1.17430 0.81424 0.72143 0.63366 0.85636 0.91330 0.88514 0.07427 0.19840 0.15363 1.17428 0.81429 0.72595 0.60727 0.90019 0.90663 0.85783 0.15610 0.17802 0.05477 1.17443 0.81415 0.74624 0.60994 0.70922 0.93158 0.93852 0.06314 0.16425 0.15967 0.50454 0.18665 0.51113 0.26836 0.51462 0.26746 0.51001 0.25069 0.51425 0.24153 0.50762 0.22303 0.51397 0.25461 0.51451 0.27213 0.50885 0.24212 0.51472 0.27713 0.51130 0.27717 0.51196 0.27798 0.51611 0.29451 0.51587 0.25324 0.51473 0.26096 0.51322 0.29570 0.51182 0.29037 0.51155 0.27203 0.51368 0.31151 0.51661 0.26083 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 Cl P O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.180909 1.160511 -0.286967 -0.496716 -0.277119 -0.444983 -0.532182 0.302974 -0.168435 -0.019159 -0.422281 -0.426340 -0.444282 -0.417583 -0.374153 -0.332119 -0.424723 -0.375328 -0.311138 0.308814 0.220512 0.217920 0.239302 0.244219 0.269343 0.231424 0.213361 0.249031 0.208150 0.211527 0.210064 0.189384 0.230889 0.224308 0.191074 0.197811 0.216426 0.174812 0.222560 0.00000 -1.07987031e+00 2.74379499e+00 -1.02247417e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7448 6.9740 -2.5989 7.9325 -125.9882 -134.9333 -132.5376 16.7264 1.9244 0.4276 5.1648 -3.7803 -1.3846 16.7264 1.9244 0.4276 -124.0469 180.6406 -144.4514 -43.1109 65.7482 -37.4253 -17.6123 41.7341 -48.0246 0.6801 -3820.3502 -2966.3685 -1449.6273 132.8199 -234.7434 183.1738 390.6605 -222.9014 408.0866 -1204.0116 -891.6426 -743.0782 135.7594 -63.2310 24.0667 0 -1645.4570015 5.581E-9 5.177E-5 3.8399333,-2.8105299,-1.0294034,12.4356451,1.4307768,0.3178876 C01 [X(C12H20Cl1O5P1)] -1.0798703 2.743795 -1.0224742 @ 0.000014009 -0.000063445 0.000113601 -0.000098749 0.000050507 -0.000114978 -0.000020706 -0.000040991 0.000013100 0.000227767 0.000159909 0.000055208 -0.000014740 0.000077972 -0.000050060 -0.000074344 0.000069889 -0.000113935 0.000010750 -0.000018013 0.000094732 -0.000069345 0.000049477 -0.000007999 0.000021641 -0.000134534 -0.000052962 -0.000016697 -0.000035816 0.000073514 -0.000022147 0.000010758 -0.000096331 0.000138829 -0.000078402 0.000093435 0.000029910 0.000020538 0.000030866 -0.000067345 -0.000045520 -0.000059437 -0.000033384 0.000011978 -0.000061279 -0.000001047 -0.000041584 -0.000022861 -0.000019888 0.000003281 -0.000041755 -0.000015450 -0.000053297 -0.000002827 0.000023060 0.000009401 -0.000032890 0.000083622 0.000015401 0.000030852 -0.000102415 0.000010897 0.000015074 0.000046857 0.000033419 0.000017951 0.000024446 -0.000022083 0.000051259 0.000009327 0.000003562 -0.000026942 -0.000032783 0.000001520 -0.000016954 -0.000017915 -0.000012316 -0.000010628 -0.000020678 0.000016531 0.000007796 -0.000011803 0.000051584 0.000000567 -0.000009638 -0.000003495 0.000012336 0.000003933 0.000000208 0.000006367 0.000020678 -0.000019762 0.000020623 0.000003801 -0.000029513 -0.000015539 -0.000022449 -0.000010958 0.000015181 -0.000002977 0.000001721 0.000025205 -0.000009413 -0.000013021 0.000017027 0.000003858 0.000017527 0.000037494 0.000012258 0.000020110 -0.000012207 0.000005131 -0.000002303 -0.000004548 0.000004038 -0.000011140 0.000011943 290.55216099999984 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,7,5,3,6,4,2;1/CRV:13.1;/rA:39Cl0POOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232684 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20ClO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.55216099999984 0 1 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,7,5,3,6,4,2;1/CRV:13.1;/rA:39Cl0POOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5657.inp" -scrdir="/scratch/" chk=000232684-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 000232684 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 35 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 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 (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| 0.000510 0.000107 0.056492 0.017655 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.537911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.0278556507 246 560 246 82 82 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 39 39 39 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 0 290.55216099999984 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,7,5,3,6,4,2;1/CRV:13.1;/rA:39Cl0POOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285217 0.000000 4.956021 4.480715 0.000000 3.163694 1.721245 3.725174 0.000000 4.753642 4.676550 3.731869 3.217258 0.000000 3.146497 1.731507 3.794047 2.692497 5.365497 0.000000 3.296197 1.571339 5.949144 2.783727 5.855709 2.789570 0.000000 4.182948 3.176591 1.483146 2.504136 3.710357 2.539175 4.555180 0.000000 3.529271 2.759825 2.373859 1.503749 2.387150 3.046523 4.133577 1.564086 0.000000 4.800435 4.070593 2.944936 2.453732 1.481809 4.508665 5.233276 2.635217 1.538037 0.000000 5.393255 3.824911 2.506252 3.072040 4.570155 3.091724 4.842341 1.546709 2.606850 3.182382 0.000000 3.492463 2.725601 2.444809 2.978915 4.787661 1.495489 4.105373 1.558093 2.536265 3.957639 2.585086 0.000000 6.500101 5.050028 2.939624 4.559134 5.843333 3.890394 6.033200 2.570487 3.965771 4.508713 1.547472 3.190382 0.000000 5.604753 4.437929 4.238703 2.730182 2.480441 5.109276 5.202087 3.620751 2.618291 1.544714 3.597285 4.919496 5.001639 0.000000 7.025769 5.976398 2.506865 5.315697 5.779614 4.856242 7.172097 2.970312 4.317318 4.630118 2.534057 3.748565 1.545915 5.404670 0.000000 6.114056 5.543053 1.483982 4.985276 5.146198 4.469687 6.937542 2.504876 3.768603 4.283664 2.936482 3.076713 2.528228 5.427149 1.537013 0.000000 6.923759 5.951142 5.205632 4.237197 2.925443 6.629455 6.676505 4.911153 3.948677 2.529564 4.830219 6.313752 6.062240 1.548030 6.221125 6.305585 0.000000 6.893248 6.410512 5.670452 4.753699 2.492509 7.260981 7.220597 5.568349 4.357617 2.938116 5.863394 6.869294 7.128301 2.541465 7.116150 6.902793 1.547077 0.000000 6.182563 6.075359 4.731443 4.518680 1.474321 6.765910 7.154293 4.914346 3.735543 2.444128 5.549214 6.140444 6.728831 2.923356 6.500936 6.000616 2.527841 1.539671 0.000000 2.934435 2.970805 2.560385 2.131606 2.286430 3.336870 4.451121 2.180383 1.107809 2.138284 3.537337 2.699439 4.735142 3.420100 4.886068 4.006364 4.584058 4.643610 3.734691 0.000000 5.572728 4.847143 2.475156 3.334272 2.112150 4.937864 6.082464 2.632052 2.151632 1.113870 3.022745 4.117680 4.068832 2.194110 3.888056 3.616940 2.783612 3.303322 2.674928 2.710875 0.000000 5.966947 4.423746 2.815938 3.277107 4.190604 4.024404 5.379596 2.168181 2.734852 2.727042 1.105600 3.519661 2.164441 2.893078 2.795820 3.350314 3.928975 5.085153 4.932829 3.754480 2.428826 0.000000 5.250250 3.332865 3.450909 2.829929 5.035669 2.705431 4.060616 2.181199 2.938262 3.656210 1.105227 2.780049 2.197593 3.753951 3.502718 3.935609 5.117186 6.217445 6.081396 3.909594 3.775609 1.780664 0.000000 4.411964 3.618014 2.805319 3.980718 5.742336 2.043559 4.825655 2.224428 3.519376 4.828323 2.822753 1.099903 2.861931 5.756280 3.413421 2.871567 7.112194 7.765909 7.030789 3.728035 4.806271 3.867465 3.053213 0.000000 2.934666 2.982652 2.623728 3.330074 4.674486 2.136100 4.463123 2.193471 2.742257 4.173997 3.531895 1.106172 4.136065 5.336050 4.405111 3.383396 6.663450 6.980095 6.066343 2.436044 4.382448 4.342892 3.813459 1.803810 0.000000 7.395965 5.738782 3.940438 5.189969 6.527773 4.665506 6.525762 3.516356 4.760468 5.113026 2.178867 4.187769 1.105060 5.321775 2.191242 3.492120 6.270508 7.496073 7.288662 5.638789 4.654737 2.461145 2.538403 3.851201 5.184964 0.000000 6.357854 4.961597 3.367553 4.854266 6.493928 3.524464 5.890025 2.896866 4.396892 5.227512 2.200345 2.934367 1.107947 5.795595 2.187921 2.827913 6.979997 7.989200 7.518066 5.042779 4.907220 3.092027 2.522711 2.282107 3.894597 1.770456 0.000000 5.167270 4.015727 4.880026 2.412723 2.732117 5.028876 4.565448 4.056562 2.832287 2.165319 4.158752 5.111588 5.662502 1.103853 6.227909 6.159453 2.191230 2.822404 3.323038 3.509648 3.094164 3.654820 4.071849 6.040815 5.466611 6.008732 6.326504 0.000000 5.979187 4.442401 4.260397 2.869683 3.442212 4.880139 5.086146 3.476928 2.901316 2.192113 2.996504 4.779674 4.335987 1.105823 4.940750 5.245613 2.197529 3.508682 3.930744 3.906615 2.548515 2.210190 3.030882 5.477176 5.406839 4.485979 5.157705 1.776139 0.000000 7.901648 6.885431 3.449944 6.356916 6.847816 5.609105 8.042756 3.978292 5.386772 5.730588 3.506487 4.517237 2.200774 6.489970 1.106916 2.168465 7.257361 8.164187 7.530876 5.901116 4.954926 3.814138 4.364093 3.956816 5.142948 2.563862 2.507766 7.320907 5.981860 0.000000 7.507140 6.425551 2.801395 5.487002 5.504239 5.537483 7.604638 3.361255 4.428623 4.360060 2.809833 4.466552 2.183304 5.011451 1.107383 2.171929 5.588715 6.518016 5.996986 5.066703 3.461374 2.617138 3.827732 4.330096 5.090042 2.501722 3.098631 5.956648 4.563710 1.785120 0.000000 5.952763 5.510258 2.136468 5.298036 5.845880 4.209540 6.884472 2.853891 4.225174 5.036094 3.401258 2.822123 2.844146 6.202809 2.187951 1.110423 7.216964 7.786863 6.841769 4.335371 4.527222 4.076873 4.222416 2.314061 3.043100 3.855747 2.694741 6.816867 6.002469 2.477825 3.094787 0.000000 6.750395 6.424164 2.045679 5.759341 5.332438 5.457791 7.875434 3.383422 4.403265 4.683727 3.899268 4.010949 3.500638 5.917207 2.202894 1.102182 6.587760 7.032491 6.002912 4.488383 3.877024 4.114927 4.947650 3.862412 4.107060 4.354636 3.865746 6.718280 5.858350 2.577102 2.482593 1.793204 0.000000 7.605144 6.457486 6.164291 4.800106 3.921324 7.229015 6.954334 5.723371 4.786266 3.493439 5.446779 7.084096 6.674779 2.188328 6.980662 7.216260 1.105619 2.193644 3.493530 5.491120 3.804961 4.519249 5.568802 7.868019 7.513629 6.737353 7.593513 2.518993 2.539198 7.991345 6.329740 8.114453 7.558167 0.000000 7.530297 6.531371 5.011356 4.823152 3.358119 6.955555 7.368938 4.947783 4.269955 2.810692 4.735962 6.456239 5.751662 2.187767 5.715904 5.921971 1.110537 2.183312 2.821338 4.937843 2.605079 3.725842 5.199822 7.134948 6.850067 5.893775 6.757100 3.104156 2.517088 6.685360 4.939633 6.921420 6.098955 1.780182 0.000000 7.958655 7.516194 6.495446 5.851645 3.441168 8.331706 8.310612 6.528068 5.397405 3.927789 6.754983 7.880064 7.926813 3.511160 7.799261 7.638090 2.201011 1.107505 2.176688 5.660758 4.096654 5.897132 7.161481 8.739766 7.984159 8.231029 8.845639 3.851264 4.365763 8.801038 7.091556 8.581048 7.656790 2.567890 2.499872 0.000000 6.626823 6.224376 6.240643 4.671767 2.776292 7.308342 6.873676 5.951111 4.574304 3.370710 6.314315 7.105740 7.695758 2.829082 7.837613 7.568843 2.183358 1.106782 2.170118 4.787207 4.012254 5.634064 6.511022 8.078399 7.172771 8.084968 8.478396 2.661364 3.840662 8.916790 7.336356 8.368213 7.783885 2.501996 3.095715 1.787804 0.000000 6.799915 6.631488 4.462834 5.066828 2.120264 7.069549 7.809868 4.926016 4.040917 2.709882 5.479635 6.252890 6.460767 3.344128 6.010091 5.552431 2.820538 2.188084 1.114125 4.094920 2.458436 4.799813 6.175132 7.023754 6.214374 6.996491 7.314475 4.016922 4.171800 6.972269 5.397366 6.481681 5.401561 3.840573 2.658686 2.496464 3.095307 0.000000 6.354439 6.602748 5.430389 5.178596 2.053982 7.393466 7.680905 5.687018 4.437639 3.356050 6.487745 6.768482 7.666208 3.903510 7.381214 6.722017 3.503161 2.206013 1.102514 4.189943 3.646680 5.953680 7.007937 7.694700 6.533612 8.291020 8.396285 4.110457 4.956046 8.391590 6.925819 7.496997 6.640258 4.359664 3.854066 2.576474 2.492442 1.803737 0.000000 C12H20ClO5P 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 0 290.55216099999984 AuxInfo=1/0/N:17,13,18,15,14,11,19,16,12,10,9,8,7,5,3,6,4,2;1/CRV:13.1;/rA:39Cl0POOOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s2;s3;s4s8;s5s9;s8;s6s8;s11;s10;s13;s3s15;s14;s17;s5s18;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3311204 0.2712340 0.1890238 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= 13203 NPrTT= 64718 LenC2= 11782 LenP2D= 36737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.67D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1644.89502985692 -1644.25784500992 0.637184847000 -1645.00959429556 -0.751749285639 -1645.33666121074 -0.327066915177 -1645.42768873754 -0.091027526798 -1645.45391781863 -0.026229081091 -1645.45624605053 -0.002328231899 -1645.45676605162 -0.000520001091 -1645.45683242443 -0.000066372809 -1645.45683892587 -0.000006501440 -1645.45692505173 -0.000086125862 -1645.45691638249 0.000008669241 -1645.45692731334 -0.000010930854 -1645.45692697213 0.000000341211 -1645.45692743828 -0.000000466151 -1645.45692747271 -0.000000034429 -1645.45692747304 -0.000000000329 -1645.45692747307 -0.000000000026 -1645.45692747308 -0.000000000016 -1645.45692747 19 1.639008055490e+03 -7.767060758818e+03 2.537567920204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 810000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.74D+02 6.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.88D+02 3.33D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D+00 1.38D-01. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.62D-04 2.24D-03. 74 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.32D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.68D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.74D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.546 5.300 182.131 -2.748 0.786 161.321 283.348 15.501 296.169 -13.681 0.698 337.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4929.800S 2017-12-20T00:18:09.000+01:00 -100.70669 -76.53369 -18.82580 -18.82346 -18.78786 -18.78437 -18.76149 -9.99129 -9.98312 -9.98080 -9.96310 -9.95973 -9.94170 -9.91812 -9.91713 -9.91704 -9.90204 -9.89847 -9.89811 -9.18477 -7.00980 -6.99753 -6.99727 -6.50358 -4.71990 -4.71961 -4.71957 -1.00375 -0.95717 -0.95598 -0.93250 -0.91853 -0.76112 -0.74820 -0.74348 -0.72650 -0.70806 -0.66736 -0.64591 -0.60395 -0.59758 -0.58006 -0.56638 -0.54449 -0.51467 -0.49888 -0.48215 -0.47040 -0.45685 -0.44609 -0.44197 -0.43188 -0.42039 -0.41446 -0.40584 -0.40368 -0.40172 -0.39111 -0.38293 -0.37153 -0.36847 -0.35804 -0.35412 -0.34620 -0.34237 -0.32969 -0.31830 -0.31507 -0.31183 -0.30893 -0.29704 -0.29406 -0.29133 -0.28580 -0.28260 -0.27880 -0.27431 -0.26952 -0.26146 -0.25828 -0.22952 -0.20410 -0.13314 -0.03422 -0.02172 0.01745 0.03316 0.04948 0.06289 0.06943 0.07240 0.08339 0.09113 0.09635 0.09752 0.09960 0.10396 0.11010 0.11224 0.11662 0.12713 0.13512 0.13943 0.14176 0.14614 0.15201 0.16054 0.16572 0.16958 0.17690 0.18608 0.18633 0.19026 0.19342 0.19964 0.20573 0.20893 0.21442 0.21924 0.22527 0.23111 0.24513 0.24822 0.25814 0.27249 0.27445 0.29019 0.29357 0.30389 0.31059 0.31804 0.32340 0.32548 0.33105 0.34148 0.34601 0.35574 0.36798 0.37645 0.38098 0.38518 0.40212 0.40906 0.40969 0.41867 0.42582 0.43486 0.43836 0.44444 0.46038 0.47134 0.47943 0.49354 0.49656 0.50737 0.52200 0.53209 0.55203 0.57977 0.59837 0.61169 0.61951 0.63263 0.65095 0.66023 0.67905 0.70515 0.71993 0.73990 0.75295 0.77848 0.78706 0.80117 0.84477 0.85171 0.86294 0.88198 0.88835 0.89743 0.91263 0.92573 0.93647 0.94078 0.94762 0.96395 0.97309 0.99259 1.00344 1.02031 1.04038 1.05928 1.06521 1.06735 1.08199 1.09413 1.09884 1.10796 1.11137 1.13745 1.14392 1.15580 1.16776 1.18392 1.20856 1.21223 1.25750 1.28266 1.30095 1.30794 1.36131 1.38486 1.41896 1.43595 1.48961 1.52505 1.62070 1.68971 1.77836 1.79933 4.58327 4.61837 4.71044 5.88311 5.88579 5.91456 6.20883 8.61486 22.41692 22.46989 22.51743 22.55527 22.56524 22.58409 22.60994 22.64255 22.65086 22.65951 22.66656 22.68075 41.44154 41.44350 41.49360 41.55891 41.56818 166.56105 217.47993 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 Cl P O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.180969 1.160616 -0.286932 -0.496733 -0.277087 -0.445036 -0.532170 0.302895 -0.168488 -0.019025 -0.422285 -0.426229 -0.444358 -0.417569 -0.374119 -0.332159 -0.424745 -0.375312 -0.311155 0.308774 0.220538 0.217928 0.239315 0.244212 0.269260 0.231428 0.213378 0.249005 0.208149 0.211529 0.210058 0.189393 0.230915 0.224304 0.191079 0.197809 0.216428 0.174810 0.222551 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 Cl P O O O O O C C C C C C C C C C C C -0.180969 1.160616 -0.286932 -0.496733 -0.277087 -0.445036 -0.532170 0.302895 0.140286 0.201513 0.034958 0.087244 0.000447 0.039584 0.047469 0.088149 -0.009362 0.038924 0.086206 0.00000 1.52707058e+00 2.71778039e+00 -1.49564938e-01 1.79546064e+02 5.29976344e+00 1.82131305e+02 -2.74770434e+00 7.86164982e-01 1.61320687e+02 -15.7034 -9.8039 -1.9026 -0.0017 -0.0013 0.0017 36.1589 42.2049 57.1180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0630 42.0976 57.0804 63.7717 88.6657 118.2326 127.7477 163.7214 181.7119 205.1216 216.3217 225.9944 243.6714 253.4481 259.3718 282.8061 289.6660 317.7482 330.4413 360.9301 399.4473 409.9185 426.6765 431.9878 435.6862 453.1988 506.7578 518.6341 538.3578 607.3204 621.3352 656.3404 720.6232 751.2390 789.0062 801.3575 823.8348 833.6067 843.9977 860.3652 864.0986 882.4736 889.2622 922.2661 932.5834 945.4374 958.2718 975.5458 1008.1128 1010.2338 1025.9883 1038.2050 1064.3269 1083.7499 1090.1951 1093.3819 1096.7734 1127.2467 1134.6773 1160.6966 1174.8094 1182.2369 1189.9771 1198.2410 1225.6892 1250.6572 1253.4403 1264.8511 1274.0634 1275.5071 1296.9469 1305.6181 1331.3261 1332.0255 1337.8665 1341.3466 1345.7119 1346.6272 1351.6076 1353.1883 1360.1160 1368.7896 1448.2238 1450.1222 1454.8060 1456.7785 1458.4657 1459.4519 1472.1941 1473.2563 1483.5161 2927.0137 2934.5643 2961.4842 2966.5048 2986.4374 2988.5607 2988.7075 3003.5570 3008.0528 3015.3155 3021.1517 3040.7560 3046.1794 3053.0003 3054.3643 3068.5398 3076.3293 3077.6450 3081.2536 3114.3823 4.2238 6.4607 6.6622 3.8784 4.4829 3.6494 5.6051 3.7138 4.1965 6.6264 6.2612 2.6372 3.4297 3.7330 7.2236 5.7161 5.3988 1.9326 1.9612 3.0456 6.0635 3.9187 7.5777 4.4008 3.2363 3.6457 2.3027 2.1551 4.6728 2.8801 3.1542 6.9423 5.1540 4.5391 2.6414 1.9777 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