Gaussian 09 GINC-KIMIK2020 CBGUSER 000021900 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32712.inp" -scrdir="/scratch/" chk=000021900.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000021900 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 5 11 5 13 14 34 5 6 7 15 12 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 14 26 27 28 29 30 31 32 33 1.4372 1.4303 1.4372 1.4284 1.4197 0.9724 1.5234 1.5347 1.5347 1.0993 1.5236 1.527 1.0947 1.0961 1.527 1.0961 1.0945 1.5256 1.0959 1.097 1.5255 1.097 1.0959 1.0958 1.0969 1.5093 1.5137 1.0971 1.0924 1.0929 1.0984 1.0957 1.0931 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 5 5 5 6 6 7 1 1 1 2 2 4 4 4 4 8 8 16 4 4 4 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 1 13 13 14 5 5 5 27 27 28 2 2 2 11 11 30 3 3 3 11 11 32 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 13 34 6 7 15 7 15 15 2 4 12 4 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 26 14 26 26 27 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 104.6351 104.6414 107.0963 110.6799 110.6799 108.7477 110.8622 107.9335 107.828 109.6555 109.3283 108.5829 108.6448 109.2989 111.3153 111.662 111.6209 110.6135 106.8462 108.8005 107.1028 111.6643 110.6762 111.6174 108.5761 107.0876 107.0189 111.6561 109.7027 109.392 109.6412 109.4327 106.8975 111.6579 109.3964 109.703 109.4326 109.6394 106.8926 111.5744 109.67 109.4334 109.6713 109.4329 106.946 103.0315 110.5742 106.7885 113.9537 111.2559 110.7525 113.6833 113.5342 108.7999 110.1969 105.0097 104.8661 103.1152 108.0487 110.4606 112.4827 113.2623 109.2219 109.015 107.5851 108.7193 111.031 111.019 109.3789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 13 13 13 5 5 5 34 34 34 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 1 1 1 2 2 2 4 4 4 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 14 14 14 26 26 26 1 1 1 13 13 13 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 4 12 13 14 26 1 4 12 11 30 31 11 32 33 1 2 12 1 2 12 1 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 -12.4464 106.5685 -131.8088 31.0076 153.1481 -86.2835 -12.6153 -132.0506 106.3064 31.1455 -88.122 152.4611 179.9435 -59.5647 58.7891 59.9503 179.59 -60.0078 -176.7276 -57.0879 63.3143 -58.453 61.1867 -178.4111 177.8298 58.3019 -60.8461 54.6131 -64.9148 175.9372 -63.2729 177.1992 58.0513 -177.8256 61.091 -57.9908 -54.6089 -175.6924 65.2258 63.3413 -57.7422 -176.824 177.4436 -55.5266 60.8246 57.8579 -175.1123 -58.7611 -62.1581 64.8717 -178.7771 -54.7834 -176.5415 66.4992 67.5269 -54.2312 -171.1905 -177.153 61.0888 -55.8704 54.7752 -66.5114 176.5326 177.0718 55.7852 -61.1708 -67.6925 171.0209 54.0649 54.46 176.1794 -66.7976 176.2537 -62.0268 54.9961 -66.799 54.9205 171.9434 -54.4555 -176.1742 66.8023 66.8101 -54.9086 -171.9321 -176.2495 62.0317 -54.9917 -39.2054 76.9441 -158.6015 -159.0419 -42.8924 81.5621 74.8832 -168.9673 -44.5129 64.0421 -54.3086 -176.2175 179.529 61.1783 -60.7306 -54.1321 -172.4828 65.6083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7266 LenP2D= 24385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.31D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00090 0.00276 0.00482 0.00495 0.00569 0.00589 0.00664 0.00777 0.01927 0.01950 0.03618 0.03798 0.03993 0.04198 0.04379 0.04541 0.04641 0.04798 0.04873 0.04895 0.04932 0.05074 0.05501 0.05584 0.05591 0.05665 0.05803 0.05975 0.06152 0.06288 0.06450 0.07982 0.07988 0.08083 0.08142 0.08165 0.08166 0.08308 0.08612 0.08770 0.10272 0.10684 0.11134 0.11450 0.12068 0.12071 0.13492 0.14210 0.14380 0.14935 0.15834 0.15982 0.16033 0.16195 0.16891 0.17667 0.19416 0.20326 0.21171 0.22179 0.27756 0.27873 0.28372 0.29188 0.29471 0.29549 0.30015 0.30250 0.30875 0.32355 0.32740 0.33836 0.33987 0.34012 0.34022 0.34057 0.34085 0.34134 0.34141 0.34149 0.34163 0.34171 0.34193 0.34307 0.34358 0.34405 0.34500 0.34532 0.34681 0.35372 0.36923 0.39865 0.40635 0.44081 0.52896 RFO step: Lambda=-3.02456202D-08. 1 2 3 0.00080826 0.00000146 0.00000000 0.00000132 0.00000035 0.00000035 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 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 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 2.80295 2.80050 2.84522 2.78435 2.77551 1.86930 2.92703 2.92999 2.92917 2.10165 2.88652 2.92379 2.09736 2.08970 2.92541 2.08899 2.09691 2.92518 2.09285 2.09752 2.92598 2.09770 2.09312 2.09305 2.09796 2.91710 2.87502 2.09504 2.08334 2.08459 2.08288 2.09838 2.08418 2.09608 2.10232 1.86671 1.88253 1.91560 1.96445 1.97347 1.84303 1.92863 1.87639 1.87071 1.83768 1.92567 1.87209 1.87503 1.90999 2.03381 1.93028 1.91399 1.91436 1.89770 1.93259 1.87394 1.93128 1.91447 1.91307 1.93302 1.89751 1.87345 1.94332 1.92001 1.90500 1.92360 1.90690 1.86314 1.94550 1.90507 1.91938 1.90556 1.92337 1.86299 1.94234 1.92513 1.90293 1.92376 1.90323 1.86456 1.77731 1.90816 1.92667 1.99994 1.94114 1.90681 1.93018 1.93075 1.90899 1.90210 1.89617 1.89497 1.81957 1.92495 1.88136 1.93784 1.98011 1.91681 1.87404 1.95804 1.92351 1.89476 1.90724 1.90534 -0.40003 1.61803 -2.43331 0.62591 2.74826 -1.43688 -0.00443 -2.05706 2.00279 0.38491 -1.69646 2.49414 -2.85514 -0.77475 1.35228 1.06391 3.05840 -1.07579 -3.01849 -1.02400 1.12500 -0.97834 1.01615 -3.11803 -3.05282 1.13761 -0.91629 1.00560 -1.08715 -3.14105 -1.03052 -3.12327 1.10601 3.06210 0.92429 -1.12853 -1.00130 -3.13911 1.09126 1.03833 -1.09947 3.13089 3.11283 -1.06127 1.02521 1.12779 -3.04631 -0.95982 -1.00299 1.10609 -3.09061 -0.98352 -3.12130 1.12307 1.11899 -1.01880 -3.05761 -3.10936 1.03604 -1.00277 0.97583 -1.13051 3.11437 3.10278 0.99644 -1.04187 -1.12603 3.05081 1.01251 0.95541 3.09630 -1.14463 3.09113 -1.05117 0.99109 -1.15006 0.99082 3.03308 -0.95178 -3.09346 1.14808 1.15427 -0.98741 -3.02905 -3.08803 1.05347 -0.98816 -0.61492 1.45769 -2.65686 -2.67248 -0.59988 1.56876 1.43748 -2.77310 -0.60446 1.44348 -0.67706 -2.75350 -2.85797 1.30468 -0.77176 -0.66670 -2.78724 1.41951 -0.00002 0.00006 0.00008 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00016 0.00004 0.00003 -0.00005 0.00003 0.00005 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00011 -0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00008 0.00001 0.00003 0.00015 -0.00004 -0.00007 -0.00009 -0.00005 0.00016 0.00003 -0.00003 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00026 -0.00004 -0.00011 0.00019 -0.00009 0.00026 0.00003 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00009 -0.00007 -0.00008 0.00010 0.00011 0.00000 -0.00014 0.00009 0.00002 0.00004 0.00000 -0.00091 -0.00090 -0.00083 0.00096 0.00103 0.00125 0.00052 0.00038 0.00049 0.00012 0.00025 0.00021 -0.00432 -0.00438 -0.00442 -0.00010 -0.00010 -0.00024 -0.00012 -0.00012 -0.00025 -0.00011 -0.00011 -0.00025 0.00014 0.00016 0.00013 0.00013 0.00015 0.00011 0.00029 0.00031 0.00028 -0.00012 -0.00011 -0.00015 -0.00012 -0.00010 -0.00015 -0.00027 -0.00025 -0.00030 -0.00019 -0.00024 -0.00023 -0.00011 -0.00016 -0.00015 0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00012 -0.00004 -0.00005 -0.00007 0.00006 0.00007 0.00006 0.00002 0.00003 0.00001 0.00008 0.00009 0.00008 0.00003 0.00008 0.00008 0.00007 0.00012 0.00012 0.00006 0.00011 0.00011 -0.00003 -0.00007 -0.00008 -0.00005 -0.00009 -0.00010 -0.00004 -0.00008 -0.00009 -0.00065 -0.00078 -0.00062 -0.00052 -0.00066 -0.00050 -0.00096 -0.00110 -0.00093 -0.00004 0.00012 0.00009 -0.00028 -0.00012 -0.00015 -0.00003 0.00013 0.00010 2.80284 2.80080 2.84552 2.78452 2.77555 1.86933 2.92698 2.93002 2.92921 2.10164 2.88645 2.92378 2.09734 2.08970 2.92542 2.08897 2.09690 2.92518 2.09284 2.09752 2.92598 2.09770 2.09311 2.09304 2.09796 2.91702 2.87491 2.09499 2.08334 2.08459 2.08286 2.09835 2.08416 2.09608 2.10232 1.86653 1.88235 1.91552 1.96446 1.97350 1.84318 1.92859 1.87632 1.87063 1.83763 1.92582 1.87212 1.87500 1.90993 2.03377 1.93023 1.91400 1.91436 1.89771 1.93260 1.87397 1.93123 1.91445 1.91309 1.93304 1.89751 1.87350 1.94330 1.92006 1.90499 1.92359 1.90689 1.86315 1.94547 1.90505 1.91940 1.90557 1.92337 1.86300 1.94235 1.92515 1.90291 1.92378 1.90319 1.86457 1.77705 1.90812 1.92655 2.00013 1.94106 1.90707 1.93021 1.93073 1.90903 1.90206 1.89617 1.89496 1.81958 1.92486 1.88129 1.93776 1.98022 1.91693 1.87403 1.95790 1.92361 1.89477 1.90728 1.90534 -0.40094 1.61713 -2.43413 0.62688 2.74929 -1.43563 -0.00391 -2.05668 2.00328 0.38503 -1.69621 2.49435 -2.85946 -0.77913 1.34786 1.06381 3.05830 -1.07602 -3.01861 -1.02412 1.12474 -0.97846 1.01604 -3.11828 -3.05268 1.13777 -0.91616 1.00573 -1.08701 -3.14094 -1.03023 -3.12296 1.10629 3.06197 0.92418 -1.12869 -1.00142 -3.13921 1.09111 1.03806 -1.09973 3.13059 3.11264 -1.06151 1.02498 1.12769 -3.04647 -0.95998 -1.00297 1.10606 -3.09064 -0.98358 -3.12137 1.12298 1.11890 -1.01889 -3.05772 -3.10940 1.03599 -1.00284 0.97589 -1.13044 3.11443 3.10280 0.99646 -1.04185 -1.12595 3.05090 1.01258 0.95544 3.09638 -1.14455 3.09120 -1.05105 0.99121 -1.15000 0.99094 3.03320 -0.95181 -3.09354 1.14801 1.15422 -0.98751 -3.02915 -3.08807 1.05339 -0.98825 -0.61556 1.45690 -2.65748 -2.67301 -0.60054 1.56826 1.43652 -2.77420 -0.60539 1.44344 -0.67694 -2.75341 -2.85825 1.30456 -0.77191 -0.66673 -2.78711 1.41961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.006954 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.065021e-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 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 5 11 5 13 14 34 5 6 7 15 12 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 14 26 27 28 29 30 31 32 33 1.4833 1.482 1.5056 1.4734 1.4687 0.9892 1.5489 1.5505 1.55 1.1121 1.5275 1.5472 1.1099 1.1058 1.5481 1.1054 1.1096 1.5479 1.1075 1.11 1.5484 1.1101 1.1076 1.1076 1.1102 1.5437 1.5214 1.1086 1.1025 1.1031 1.1022 1.1104 1.1029 1.1092 1.1125 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 5 5 5 6 6 7 1 1 1 2 2 4 4 4 4 8 8 16 4 4 4 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 1 1 1 13 13 14 5 5 5 27 27 28 2 2 2 11 11 30 3 3 3 11 11 32 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 13 34 6 7 15 7 15 15 2 4 12 4 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 26 14 26 26 27 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 106.9547 107.8608 109.7557 112.5549 113.0715 105.5976 110.5023 107.5092 107.1841 105.2912 110.3326 107.2629 107.4311 109.4343 116.5287 110.5966 109.6638 109.6849 108.7305 110.7291 107.3691 110.6542 109.691 109.611 110.7537 108.7194 107.341 111.3441 110.0083 109.1486 110.214 109.2571 106.7503 111.4687 109.1522 109.9724 109.1803 110.201 106.7415 111.2879 110.3019 109.0301 110.2231 109.0468 106.8315 101.8323 109.3295 110.39 114.5882 111.2192 109.252 110.5912 110.6238 109.3769 108.9824 108.6426 108.5737 104.2539 110.2913 107.7942 111.0299 113.4522 109.8254 107.3744 112.1874 110.2093 108.5615 109.2766 109.1682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 13 13 13 5 5 5 34 34 34 6 6 6 7 7 7 15 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 1 1 1 2 2 2 4 4 4 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 14 14 14 26 26 26 1 1 1 13 13 13 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 4 12 13 14 26 1 4 12 11 30 31 11 32 33 1 2 12 1 2 12 1 2 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 -22.92 92.7064 -139.4182 35.8622 157.4637 -82.327 -0.2539 -117.8607 114.7513 22.0537 -97.2002 142.9036 -163.5875 -44.39 77.4798 60.9573 175.2334 -61.6381 -172.9469 -58.6709 64.4577 -56.0548 58.2213 -178.6502 -174.9138 65.1802 -52.4996 57.6167 -62.2893 -179.9691 -59.0443 -178.9503 63.3698 175.4451 52.9578 -64.6602 -57.3703 -179.8577 62.5244 59.4922 -62.9952 179.3868 178.352 -60.8065 58.7403 64.6178 -174.5407 -54.9939 -57.467 63.3745 -177.0787 -56.3514 -178.8374 64.3473 64.1134 -58.3727 -175.188 -178.153 59.3609 -57.4544 55.911 -64.7734 178.4403 177.7761 57.0917 -59.6946 -64.5169 174.7987 58.0124 54.741 177.405 -65.5823 177.1085 -60.2275 56.7852 -65.8939 56.7701 173.7828 -54.5332 -177.2424 65.7803 66.1347 -56.5745 -173.5518 -176.9312 60.3596 -56.6177 -35.2322 83.5192 -152.2268 -153.1221 -34.3707 89.8833 82.3617 -158.8868 -34.6328 82.7052 -38.7929 -157.7639 -163.7495 74.7525 -44.2186 -38.1989 -159.6969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85929 0.94174 0.93849 1.05941 1.17637 1.20481 0.23716 0.36549 0.33027 1.13232 0.85932 0.94115 0.92272 1.01540 1.15866 1.26936 0.20113 0.34793 0.39965 1.13230 0.85952 0.94436 0.90371 1.10462 1.00480 1.35455 0.33457 0.26053 0.52098 1.17428 0.81399 0.72676 0.54930 0.87046 0.87651 0.89963 -0.05329 0.02972 0.14273 1.17453 0.81367 0.75967 0.46288 0.85273 0.72508 0.89695 -0.02063 -0.02319 0.04579 1.17423 0.81419 0.72115 0.63116 0.89715 0.89377 0.89642 0.12248 0.15562 0.16287 1.17423 0.81418 0.72144 0.62758 0.87175 0.89532 0.91974 0.07390 0.16241 0.21018 1.17425 0.81421 0.72311 0.61239 0.87130 0.89298 0.91384 0.07335 0.14422 0.20186 1.17425 0.81421 0.72296 0.61228 0.88757 0.89122 0.89892 0.11894 0.11792 0.18318 1.17426 0.81425 0.72514 0.60172 0.89522 0.87559 0.90691 0.14402 0.07697 0.18029 1.17434 0.81399 0.75124 0.49977 0.84755 0.89380 0.85807 0.05166 0.04647 0.09888 1.17417 0.81418 0.72647 0.69567 0.93163 0.93368 0.87978 0.23971 0.25347 0.16517 1.17430 0.81411 0.74815 0.59426 0.74501 0.91331 0.97992 0.07623 0.10882 0.22657 1.17432 0.81418 0.74716 0.60306 0.92767 0.73370 0.96740 0.17588 0.02865 0.21167 0.51977 0.25015 0.52135 0.27613 0.51717 0.23852 0.51796 0.24560 0.52133 0.27815 0.52026 0.27891 0.51929 0.28179 0.51933 0.28235 0.52039 0.27942 0.52061 0.27892 0.51902 0.28833 0.51939 0.24345 0.51389 0.24650 0.51365 0.24240 0.51349 0.26290 0.52022 0.28211 0.51890 0.24422 0.51992 0.27798 0.52251 0.28833 0.50035 0.15336 2.7708 0.8926 -0.1271 2.9138 -66.0805 -91.6646 -84.5043 1.5482 -1.7298 0.4352 14.6693 -10.9147 -3.7545 1.5482 -1.7298 0.4352 128.8602 -3.5236 -5.2503 8.8003 -12.8438 -0.9842 5.6755 2.5712 2.4658 -5.0201 -2708.5577 -834.5820 -417.5069 -167.8526 -1.5365 -26.2259 -13.4585 -8.2311 -7.9297 -607.7203 -602.4188 -204.3641 -17.8984 3.3899 8.5566 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 0 180.11589999999995 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375895 0.000000 3.070442 4.782888 0.000000 2.489132 2.462370 5.037519 0.000000 1.483255 1.505627 4.454148 1.548920 0.000000 3.020186 3.865958 5.304041 1.550485 2.577886 0.000000 3.878546 2.960624 6.498530 1.550049 2.585253 2.547579 0.000000 4.395641 5.001545 6.254475 2.546692 3.937131 1.547200 2.985030 0.000000 5.028525 4.340142 7.302025 2.547925 3.943493 2.983926 1.548059 2.556140 0.000000 5.315353 5.271513 7.477786 2.986769 4.459954 2.556038 2.558995 1.547938 1.548362 0.000000 1.481959 2.381994 2.409637 3.214591 2.382910 4.065303 4.474923 5.197510 5.528524 6.058486 0.000000 2.424446 2.475991 5.454590 2.616455 1.527483 3.169299 3.205989 4.623561 4.648568 5.003871 3.590091 0.000000 2.348884 1.473417 3.805919 3.457081 2.408043 4.702515 4.271990 5.847415 5.509496 6.365696 1.543665 3.437032 0.000000 2.450187 3.731844 1.468737 4.633790 3.699155 5.240545 5.964824 6.391722 7.003495 7.413989 1.521393 4.619904 2.579137 0.000000 2.646389 2.622117 4.580368 1.112148 2.135973 2.162975 2.158272 2.746647 2.746557 3.303425 2.880110 3.513429 3.270411 4.307965 0.000000 3.470457 4.240720 6.020635 2.189509 2.867768 1.109873 2.806136 2.174509 3.373272 2.818924 4.728178 2.884047 5.221960 5.848448 3.087875 0.000000 2.621243 4.127642 4.488152 2.186765 2.766348 1.105824 3.506553 2.197235 3.992882 3.519814 3.692724 3.416477 4.648939 4.626875 2.513105 1.785341 0.000000 4.120863 2.549687 6.648101 2.186178 2.779477 3.506349 1.105446 3.991981 2.198022 3.521933 4.428156 3.476747 3.876625 5.938109 2.505070 3.811082 4.346390 0.000000 4.252626 3.410762 7.116919 2.188266 2.871673 2.807093 1.109636 3.378691 2.174941 2.825401 5.090168 2.922099 4.825083 6.517418 3.083798 2.608571 3.810944 1.784523 0.000000 5.053690 5.954431 6.733351 3.509732 4.756300 2.189276 3.988858 1.107486 3.517133 2.192562 5.967779 5.261276 6.751971 7.023847 3.764086 2.500104 2.535070 5.038322 4.201648 0.000000 4.478683 5.104367 5.865380 2.814927 4.215801 2.180019 3.400834 1.109962 2.841808 2.182074 4.993996 5.191361 5.749151 6.142295 2.553054 3.089197 2.510917 4.232444 4.066126 1.779633 0.000000 5.133377 4.429742 7.024001 2.820195 4.226383 3.404487 2.180889 2.842842 1.110056 2.181518 5.358018 5.218532 5.392867 6.809792 2.557410 4.065511 4.239507 2.509695 3.089421 3.852611 2.678530 0.000000 5.975021 4.990720 8.340100 3.510346 4.763949 3.985983 2.189679 3.517003 1.107631 2.192877 6.454829 5.296613 6.247902 7.956438 3.764003 4.192700 5.037491 2.537689 2.497785 4.359340 3.852933 1.779723 0.000000 6.285392 6.239518 8.214683 3.985735 5.500585 3.517603 3.519349 2.193766 2.193132 1.107593 6.929460 6.108036 7.278669 8.263422 4.111265 3.831744 4.364793 4.365224 3.837237 2.538856 2.503261 2.500043 2.538777 0.000000 5.653105 5.609821 8.067145 3.412787 4.698221 2.836162 2.841311 2.179297 2.179885 1.110193 6.586169 4.897519 6.820433 7.924596 4.011546 2.645929 3.843646 3.849343 2.655806 2.498526 3.092937 3.092624 2.497978 1.780842 0.000000 2.137790 2.835598 2.482430 3.113570 2.827125 3.929233 4.359628 4.778261 5.143537 5.662251 1.108646 4.248262 2.202458 2.157780 2.423696 4.794310 3.581409 4.348555 5.159138 5.581450 4.361926 4.781716 6.110274 6.411846 6.348857 0.000000 3.397289 2.768158 6.453623 2.871225 2.175573 3.527231 2.883237 4.792607 4.337703 4.825833 4.425681 1.102455 4.007754 5.575868 3.855738 3.098819 4.058350 3.073088 2.315405 5.473011 5.458598 5.047745 4.779779 5.919487 4.582572 4.985772 0.000000 2.682780 3.441244 5.571099 2.916318 2.176483 2.887501 3.652228 4.364768 4.905008 4.913469 4.083515 1.103116 4.277400 4.966113 3.872993 2.353605 2.999486 4.188821 3.262672 4.790149 5.052105 5.550495 5.609114 6.002714 4.691172 4.684129 1.795392 0.000000 2.646397 2.671171 5.410771 3.544299 2.159920 4.168867 4.165739 5.660700 5.658556 6.091486 3.622168 1.102212 3.299712 4.390873 4.292296 3.921133 4.244346 4.241660 3.914189 6.284050 6.157960 6.159941 6.278678 7.192621 5.997165 4.495711 1.790852 1.790616 0.000000 2.807724 2.130435 4.115961 4.292414 2.982659 5.447745 5.069977 6.721163 6.420817 7.249186 2.201397 3.584352 1.110413 2.693078 4.274800 5.814432 5.334813 4.657842 5.449752 7.571105 6.714114 6.403447 7.111731 8.213583 7.596067 3.103604 4.182608 4.436274 3.097701 0.000000 3.309466 2.092979 4.248286 4.017705 3.274182 5.370758 4.637109 6.323333 5.715433 6.731043 2.225855 4.402775 1.102900 3.126261 3.599221 5.996838 5.384209 4.057886 5.330346 7.295631 6.083167 5.421038 6.382988 7.550105 7.295065 2.460453 4.831705 5.283571 4.321146 1.811108 0.000000 2.522363 3.953968 2.148939 4.957711 3.787147 5.465772 6.275910 6.774572 7.448772 7.797184 2.149258 4.348624 2.938343 1.109197 4.868581 5.883225 4.829381 6.290114 6.656593 7.337394 6.688151 7.405643 8.377306 8.721379 8.170011 3.046830 5.359998 4.618303 3.917659 2.686607 3.703342 0.000000 3.381942 4.104792 2.126912 5.372577 4.432762 6.157134 6.575290 7.245775 7.609648 8.175569 2.160975 5.389076 2.714048 1.112501 4.939923 6.802551 5.624378 6.381488 7.189069 7.948808 6.918114 7.320439 8.508783 8.995563 8.739338 2.635983 6.260625 5.874968 5.067537 2.700553 2.921700 1.810612 0.000000 3.804095 5.607252 0.989189 5.921689 5.248266 6.084563 7.403639 7.064290 8.235051 8.343595 3.265600 6.092993 4.573171 2.029248 5.530986 6.725130 5.192887 7.571298 7.962822 7.453845 6.706821 7.988109 9.279334 9.083729 8.889559 3.459857 7.136991 6.131451 5.938977 4.701498 5.039993 2.343538 2.513963 0.000000 1.1382258 0.3905093 0.3452216 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7253 LenP2D= 24266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.63D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.605565879193 -655.687271518691 -0.081705639497 -655.938765514118 -0.251493995427 -655.943757413417 -0.004991899299 -655.948276359359 -0.004518945941 -655.948415314381 -0.000138955023 -655.948430257993 -0.000014943612 -655.948432022860 -0.000001764867 -655.948692718589 -0.000260695728 -655.948693067050 -0.000000348462 -655.948693037906 0.000000029144 -655.948693091008 -0.000000053102 -655.948693092008 -0.000000000999 -655.948693092092 -0.000000000084 -655.948693092090 0.000000000002 -655.948693092 15 6.538422195441e+02 -3.557842680238e+03 1.235286955595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09010119e+00 3.51173263e-01 -5.00233846e-02 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 8 8 8 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 0.006321426 -0.011670199 0.019681916 -0.009183738 0.017319438 -0.016324560 -0.013041787 -0.028157968 -0.008248369 -0.008969600 0.002107427 0.003553580 -0.049453626 -0.004955405 0.028154229 -0.002931458 -0.008474381 -0.002176840 -0.005580237 0.002311979 -0.007092486 -0.001146919 -0.002131371 -0.001784542 -0.001903510 0.000871140 -0.002270187 -0.004701403 -0.002231204 -0.002165942 0.025123066 -0.012240163 -0.012266946 0.016835290 0.007337236 0.014480077 0.020201320 0.014185270 -0.007937654 -0.001012881 0.009502462 0.003819101 0.003868218 -0.001487523 -0.006601558 0.000292481 0.004502480 0.007216429 0.006870778 -0.002033235 0.001048988 0.005348924 0.004829314 -0.001536290 0.001065502 0.001841546 0.008474751 -0.001857645 -0.006663011 0.003465212 0.000891311 -0.003240845 -0.007675359 0.000787014 -0.002436437 -0.007960500 -0.005093892 0.005826947 -0.001291766 -0.007389758 -0.002739091 -0.002286322 -0.002257435 0.002399468 0.007763380 0.004230611 -0.000579063 -0.011983472 -0.006678141 0.000910147 -0.003229815 -0.003865010 -0.005176340 0.000128795 0.006711434 0.002006292 0.000611713 0.011319803 0.000557283 0.006217957 -0.001062589 0.004007361 -0.005258674 -0.000462082 0.013055261 0.008816444 0.004588237 0.012388494 -0.008231465 0.012136297 -0.011743310 0.002890175 0.049453626 0.009953810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.971526350537 -655.971551047989 -0.000024697452 -655.971551254741 -0.000000206752 -655.971551335210 -0.000000080469 -655.971551372974 -0.000000037764 -655.971551375320 -0.000000002346 -655.971551375462 -0.000000000143 -655.971551375481 -0.000000000019 -655.971551375465 0.000000000016 -655.971551375 9 6.526926250678e+02 -3.519313801945e+03 1.216825506737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.762969 -18.762639 -18.759695 -9.992505 -9.955080 -9.954221 -9.948667 -9.891271 -9.880896 -9.880298 -9.880110 -9.879625 -9.878128 -9.877442 -0.974426 -0.929926 -0.887037 -0.750654 -0.721501 -0.671733 -0.655502 -0.642760 -0.611342 -0.556556 -0.544050 -0.529341 -0.502511 -0.480746 -0.475632 -0.440245 -0.431596 -0.410614 -0.399953 -0.396164 -0.386455 -0.379616 -0.376748 -0.356824 -0.351122 -0.338800 -0.334862 -0.319802 -0.318255 -0.315740 -0.298351 -0.285465 -0.284237 -0.281626 -0.271576 -0.264808 -0.254327 -0.244335 -0.225358 -0.210020 -0.199674 0.031058 0.046943 0.064416 0.089344 0.095037 0.099691 0.104510 0.108231 0.121663 0.121785 0.125127 0.131536 0.139118 0.141509 0.147307 0.148806 0.154995 0.162562 0.169068 0.180642 0.184214 0.193831 0.195706 0.200980 0.202864 0.204817 0.208576 0.216881 0.221973 0.227191 0.235978 0.240436 0.252382 0.261801 0.267254 0.278608 0.286133 0.301704 0.305837 0.310487 0.323836 0.331623 0.345014 0.353641 0.355890 0.360558 0.373091 0.377523 0.381214 0.396234 0.405647 0.409641 0.419703 0.439160 0.443170 0.458878 0.476848 0.480415 0.498396 0.517676 0.526551 0.534806 0.553535 0.610133 0.641233 0.648906 0.667640 0.710288 0.722944 0.759199 0.769338 0.815175 0.840872 0.853327 0.872799 0.886924 0.902805 0.926826 0.930364 0.965876 0.966915 0.971800 0.983988 0.997022 1.015763 1.036691 1.041189 1.071962 1.091460 1.101152 1.113681 1.119443 1.123116 1.133379 1.141261 1.148621 1.179760 1.200793 1.225230 1.232589 1.237432 1.258201 1.276261 1.303747 1.373091 1.392138 1.479884 1.494512 1.669301 1.747927 1.845006 22.424197 22.479265 22.563815 22.576432 22.608026 22.620984 22.649477 22.656001 22.683015 22.706243 22.719974 41.475803 41.565682 41.598529 29.119057 29.116614 29.117153 15.961023 15.958116 15.959002 15.958220 15.957045 15.958459 15.958646 15.958243 15.954422 15.957448 15.957456 2.232981 2.545328 2.772891 1.366417 1.499852 1.590946 1.401032 1.457087 1.685954 1.541079 1.512478 1.431726 1.550847 1.300703 1.339462 1.352725 1.217578 1.450738 1.255899 1.320205 1.156127 1.044883 0.992135 1.381247 1.294276 1.169991 1.298820 1.173348 1.412155 1.371809 1.856763 1.150863 1.596307 1.692669 2.241070 1.194858 1.430082 1.462008 2.174914 2.291835 2.243318 1.540490 1.913983 2.134183 1.295107 1.380137 1.312876 1.346052 1.037561 1.234573 1.519225 1.368127 1.168873 1.185445 1.367387 1.011009 1.564846 1.328316 1.436485 1.485608 1.214855 1.366028 1.522208 1.395488 1.316908 1.447430 1.373481 1.374574 1.338669 1.667463 1.251145 1.146199 1.155803 1.798318 1.478242 1.653355 1.496892 1.136829 1.935139 1.483722 1.566297 1.649533 1.600385 1.852653 1.932865 1.808879 1.949689 1.927867 1.797941 1.566095 1.736817 1.743073 2.602574 1.751172 2.534650 2.115159 1.822346 2.384594 2.452199 2.169410 2.335795 2.343674 2.058157 2.221572 1.928524 2.263834 2.194987 1.873963 1.917431 1.846768 2.459153 2.185684 2.658643 2.903248 2.823016 2.991752 3.065997 2.862993 2.850926 2.983959 3.005294 3.032623 2.887280 2.891562 2.773640 2.932405 2.944547 2.876451 2.786384 2.668698 2.716378 2.723611 2.728058 2.740788 2.675299 2.834489 2.716394 2.725070 2.950820 2.805110 2.725610 2.916126 2.782380 2.828227 2.895291 2.994142 2.757564 2.908391 3.099825 4.672476 5.295355 5.407106 57.412678 57.418378 57.398410 57.411391 57.390674 57.402915 57.391806 57.396893 57.367000 57.388583 57.392267 105.852537 105.840809 105.845129 6.526926250678D+02 PT2849.500S 2017-04-26T00:19:01.000+02:00 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 O O O 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 -0.245363 -0.247647 -0.419950 -0.030088 0.312523 -0.469029 -0.470714 -0.421501 -0.421454 -0.394372 -0.035780 -0.813929 -0.380677 -0.383694 0.230074 0.202519 0.244313 0.236444 0.200518 0.200829 0.198921 0.198322 0.200194 0.200464 0.192657 0.237152 0.239607 0.243955 0.223609 0.197669 0.236881 0.202101 0.189161 0.346287 0.00000 -9.95422 -9.94867 -9.89127 -9.88090 -9.88030 -9.88011 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174 175 176 177 178 179 180 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 -18.76297 -18.76264 -18.75970 -9.99250 -9.95508 -9.95422 -9.94867 -9.89127 -9.88090 -9.88030 -9.88011 -9.87962 -9.87813 -9.87744 -0.97443 -0.92993 -0.88704 -0.75065 -0.72150 -0.67173 -0.65550 -0.64276 -0.61134 -0.55656 -0.54405 -0.52934 -0.50251 -0.48075 -0.47563 -0.44025 -0.43160 -0.41061 -0.39995 -0.39616 -0.38645 -0.37962 -0.37675 -0.35682 -0.35112 -0.33880 -0.33486 -0.31980 -0.31826 -0.31574 -0.29835 -0.28546 -0.28424 -0.28163 -0.27158 -0.26481 -0.25433 -0.24433 -0.22536 -0.21002 -0.19967 0.03106 0.04694 0.06442 0.08934 0.09504 0.09969 0.10451 0.10823 0.12166 0.12179 0.12513 0.13154 0.13912 0.14151 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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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 1.13244 0.85926 0.94586 0.94643 1.07679 1.19990 1.12123 0.28432 0.39874 0.31576 1.13243 0.85928 0.94606 0.93062 1.03003 1.14480 1.22166 0.25400 0.37800 0.38416 1.13237 0.85949 0.94621 0.91652 1.15415 0.97897 1.30008 0.39830 0.26043 0.50305 1.17433 0.81402 0.72487 0.56544 0.86017 0.86906 0.89122 -0.06118 0.02543 0.11261 1.17471 0.81364 0.75949 0.53047 0.82230 0.70279 0.87820 -0.00173 0.00929 0.03417 1.17428 0.81421 0.72051 0.64449 0.89635 0.88096 0.88367 0.14060 0.14583 0.15477 1.17428 0.81420 0.72054 0.64380 0.86532 0.89188 0.90339 0.08719 0.16731 0.19231 1.17430 0.81424 0.72229 0.63016 0.86496 0.88649 0.89996 0.08243 0.14940 0.18295 1.17431 0.81424 0.72217 0.62985 0.88436 0.87867 0.88744 0.13099 0.11213 0.17256 1.17431 0.81428 0.72362 0.62189 0.88268 0.86473 0.90274 0.14356 0.08160 0.17580 1.17445 0.81401 0.75074 0.51955 0.85348 0.89464 0.80535 0.05306 0.04990 0.09016 1.17420 0.81422 0.72626 0.70289 0.93544 0.92703 0.86972 0.23809 0.23036 0.15586 1.17441 0.81417 0.74611 0.61391 0.75792 0.88806 0.94371 0.09428 0.10355 0.20603 1.17440 0.81421 0.74344 0.63608 0.91567 0.71992 0.95507 0.16041 0.04570 0.20875 0.51481 0.28347 0.51431 0.29576 0.51264 0.24960 0.51291 0.25057 0.51430 0.29903 0.51511 0.28707 0.51341 0.29198 0.51347 0.29311 0.51514 0.28707 0.51539 0.28780 0.51349 0.29839 0.51306 0.25170 0.50934 0.26027 0.50881 0.25753 0.50896 0.25885 0.51445 0.29221 0.51459 0.26033 0.51044 0.27871 0.51368 0.29460 0.48961 0.16316 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 O O O 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 -0.280733 -0.281041 -0.449562 0.024025 0.276660 -0.455666 -0.460215 -0.407166 -0.406727 -0.385212 -0.005335 -0.774077 -0.342142 -0.373646 0.201725 0.189927 0.237758 0.236520 0.186672 0.197820 0.194608 0.193415 0.197784 0.196810 0.188117 0.235235 0.230392 0.233660 0.232186 0.193340 0.225077 0.210851 0.191715 0.347226 0.00000 8.42451593e-01 1.02980828e-01 3.09470252e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1413 0.2618 0.0787 2.1587 -68.3157 -91.2982 -85.0996 0.1796 -0.4612 -1.0990 13.2555 -9.7270 -3.5284 0.1796 -0.4612 -1.0990 109.0270 -15.8425 -8.3944 12.9103 -15.9440 2.8352 2.2207 4.8689 3.0076 -9.3942 -2745.0351 -884.2546 -506.0109 -157.3649 25.6154 -52.1649 -51.0151 1.6554 -42.3757 -588.2617 -619.7053 -231.6913 -40.1244 14.1269 15.1343 0 -655.9715514 3.203E-9 2.189E-5 9.8551097,-7.2317958,-2.6233139,0.1335594,-0.3428874,-0.8170702 C01 [X(C11H20O3)] 0.8424516 0.1029808 0.030947 @ -0.000029863 0.000023473 0.000057742 -0.000018396 0.000090227 -0.000039820 0.000007252 -0.000006134 0.000015573 0.000038504 0.000018340 -0.000003923 -0.000025338 -0.000110027 0.000051217 -0.000005259 -0.000008750 0.000005509 -0.000011131 0.000010860 0.000000322 0.000003177 -0.000003333 0.000002260 -0.000000942 -0.000002322 -0.000002209 0.000001199 -0.000002654 -0.000006263 0.000071078 0.000017910 -0.000072158 0.000001233 0.000004035 -0.000024748 0.000029989 -0.000038301 -0.000005007 -0.000019888 0.000015294 -0.000001521 -0.000011897 -0.000001774 0.000001730 -0.000000970 -0.000001278 -0.000006061 -0.000000569 0.000002220 -0.000001719 -0.000000178 -0.000006206 0.000000499 -0.000001999 -0.000004558 -0.000004107 0.000000881 0.000000068 -0.000006141 0.000002504 -0.000000014 -0.000000629 0.000001569 -0.000001214 0.000000285 0.000001558 -0.000005328 -0.000003171 0.000003376 -0.000001838 -0.000000493 0.000002334 -0.000002110 -0.000003392 -0.000015128 0.000016407 0.000015680 -0.000002005 -0.000000714 0.000003918 -0.000003491 0.000001549 0.000001787 -0.000006765 -0.000000926 0.000003538 -0.000013016 -0.000005594 0.000009223 -0.000003311 0.000003909 0.000007723 -0.000002085 -0.000001393 0.000000986 0.000002631 -0.000004702 0.000008494 0.000004947 0.000004877 -0.000005124 180.11589999999995 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000021900 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1089.inp" -scrdir="/scratch/" chk=000021900-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021900 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 16 16 16 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 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 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 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 (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| 0.000641 0.000116 0.065150 0.026649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.447428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.8240878166 180 416 180 55 55 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 34 34 34 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 0 180.11589999999995 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375896 0.000000 3.070442 4.782888 0.000000 2.489132 2.462369 5.037520 0.000000 1.483255 1.505627 4.454149 1.548920 0.000000 3.020186 3.865957 5.304042 1.550485 2.577886 0.000000 3.878547 2.960624 6.498531 1.550048 2.585253 2.547579 0.000000 4.395641 5.001545 6.254476 2.546693 3.937131 1.547201 2.985030 0.000000 5.028525 4.340142 7.302025 2.547925 3.943493 2.983926 1.548059 2.556141 0.000000 5.315354 5.271513 7.477787 2.986769 4.459954 2.556039 2.558995 1.547938 1.548362 0.000000 1.481959 2.381994 2.409636 3.214592 2.382910 4.065303 4.474924 5.197510 5.528525 6.058487 0.000000 2.424446 2.475991 5.454590 2.616454 1.527482 3.169298 3.205989 4.623560 4.648568 5.003871 3.590090 0.000000 2.348885 1.473418 3.805919 3.457081 2.408044 4.702514 4.271990 5.847415 5.509496 6.365696 1.543665 3.437032 0.000000 2.450187 3.731844 1.468737 4.633790 3.699154 5.240545 5.964824 6.391722 7.003495 7.413989 1.521393 4.619903 2.579137 0.000000 2.646390 2.622117 4.580368 1.112148 2.135974 2.162975 2.158272 2.746648 2.746557 3.303425 2.880111 3.513428 3.270411 4.307965 0.000000 3.470458 4.240720 6.020636 2.189509 2.867769 1.109873 2.806137 2.174508 3.373272 2.818924 4.728178 2.884048 5.221961 5.848449 3.087876 0.000000 2.621244 4.127642 4.488153 2.186766 2.766348 1.105823 3.506553 2.197235 3.992882 3.519814 3.692724 3.416477 4.648939 4.626875 2.513106 1.785341 0.000000 4.120864 2.549686 6.648102 2.186178 2.779477 3.506349 1.105446 3.991982 2.198022 3.521934 4.428156 3.476747 3.876624 5.938108 2.505070 3.811083 4.346390 0.000000 4.252626 3.410762 7.116920 2.188266 2.871673 2.807093 1.109636 3.378692 2.174941 2.825401 5.090169 2.922099 4.825083 6.517418 3.083799 2.608571 3.810944 1.784523 0.000000 5.053690 5.954431 6.733351 3.509732 4.756301 2.189276 3.988858 1.107486 3.517133 2.192562 5.967780 5.261275 6.751971 7.023848 3.764086 2.500103 2.535069 5.038322 4.201647 0.000000 4.478683 5.104367 5.865380 2.814927 4.215801 2.180019 3.400834 1.109962 2.841808 2.182074 4.993996 5.191360 5.749150 6.142295 2.553054 3.089197 2.510917 4.232444 4.066126 1.779633 0.000000 5.133377 4.429741 7.024001 2.820195 4.226383 3.404487 2.180888 2.842842 1.110057 2.181519 5.358018 5.218531 5.392867 6.809792 2.557409 4.065511 4.239506 2.509695 3.089422 3.852611 2.678530 0.000000 5.975022 4.990720 8.340101 3.510346 4.763949 3.985984 2.189679 3.517004 1.107632 2.192878 6.454830 5.296613 6.247902 7.956439 3.764003 4.192701 5.037492 2.537690 2.497785 4.359341 3.852933 1.779724 0.000000 6.285392 6.239518 8.214683 3.985735 5.500585 3.517603 3.519348 2.193766 2.193131 1.107592 6.929460 6.108035 7.278669 8.263422 4.111265 3.831744 4.364792 4.365224 3.837236 2.538855 2.503261 2.500043 2.538778 0.000000 5.653105 5.609821 8.067145 3.412787 4.698221 2.836162 2.841311 2.179297 2.179885 1.110194 6.586170 4.897518 6.820433 7.924596 4.011547 2.645929 3.843646 3.849344 2.655806 2.498526 3.092938 3.092624 2.497979 1.780842 0.000000 2.137791 2.835598 2.482431 3.113570 2.827125 3.929232 4.359628 4.778262 5.143537 5.662251 1.108646 4.248262 2.202458 2.157780 2.423696 4.794310 3.581409 4.348554 5.159138 5.581450 4.361926 4.781715 6.110274 6.411846 6.348857 0.000000 3.397289 2.768157 6.453624 2.871225 2.175572 3.527230 2.883237 4.792607 4.337702 4.825833 4.425681 1.102455 4.007754 5.575868 3.855738 3.098819 4.058350 3.073088 2.315405 5.473011 5.458597 5.047745 4.779779 5.919487 4.582572 4.985771 0.000000 2.682779 3.441243 5.571099 2.916318 2.176483 2.887500 3.652228 4.364767 4.905008 4.913469 4.083514 1.103116 4.277400 4.966112 3.872993 2.353605 2.999486 4.188821 3.262672 4.790149 5.052105 5.550495 5.609115 6.002714 4.691172 4.684128 1.795393 0.000000 2.646397 2.671171 5.410772 3.544299 2.159920 4.168866 4.165739 5.660700 5.658556 6.091486 3.622168 1.102213 3.299713 4.390874 4.292297 3.921134 4.244347 4.241660 3.914189 6.284050 6.157960 6.159941 6.278679 7.192620 5.997164 4.495711 1.790852 1.790615 0.000000 2.807724 2.130436 4.115960 4.292414 2.982659 5.447745 5.069978 6.721163 6.420818 7.249186 2.201397 3.584352 1.110414 2.693077 4.274800 5.814433 5.334813 4.657842 5.449752 7.571106 6.714114 6.403447 7.111731 8.213583 7.596067 3.103603 4.182608 4.436274 3.097702 0.000000 3.309466 2.092980 4.248286 4.017706 3.274182 5.370758 4.637109 6.323333 5.715433 6.731044 2.225856 4.402775 1.102900 3.126260 3.599221 5.996838 5.384209 4.057886 5.330346 7.295631 6.083167 5.421039 6.382988 7.550105 7.295066 2.460453 4.831705 5.283571 4.321147 1.811108 0.000000 2.522363 3.953969 2.148940 4.957711 3.787147 5.465772 6.275911 6.774573 7.448773 7.797185 2.149258 4.348624 2.938344 1.109198 4.868582 5.883226 4.829382 6.290114 6.656594 7.337395 6.688151 7.405643 8.377307 8.721379 8.170012 3.046830 5.359998 4.618302 3.917660 2.686607 3.703342 0.000000 3.381942 4.104793 2.126912 5.372578 4.432762 6.157134 6.575291 7.245776 7.609648 8.175569 2.160975 5.389076 2.714049 1.112501 4.939923 6.802552 5.624378 6.381488 7.189070 7.948808 6.918114 7.320439 8.508783 8.995563 8.739338 2.635983 6.260625 5.874967 5.067538 2.700553 2.921701 1.810612 0.000000 3.804095 5.607252 0.989189 5.921689 5.248266 6.084563 7.403639 7.064290 8.235051 8.343595 3.265599 6.092992 4.573171 2.029249 5.530986 6.725130 5.192887 7.571298 7.962822 7.453845 6.706820 7.988108 9.279334 9.083729 8.889559 3.459857 7.136991 6.131451 5.938978 4.701498 5.039993 2.343538 2.513963 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:12,10,8,9,6,7,14,13,4,11,5,3,2,1/E:(3,4)(5,6)/rA:34OOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s6;s7;s8s9;s1;s5;s2s11;s3s11;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1382258 0.3905093 0.3452215 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= 7750 NPrTT= 38580 LenC2= 7253 LenP2D= 24266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.63D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.653392652985 -655.722773603926 -0.069380950941 -655.958589167812 -0.235815563885 -655.965909345053 -0.007320177242 -655.970760039679 -0.004850694626 -655.970936458003 -0.000176418324 -655.970948366214 -0.000011908211 -655.970950065087 -0.000001698873 -655.971316649771 -0.000366584684 -655.971317020056 -0.000000370285 -655.971316978183 0.000000041873 -655.971317095041 -0.000000116859 -655.971317097727 -0.000000002686 -655.971317097848 -0.000000000121 -655.971317097874 -0.000000000026 -655.971317097881 -0.000000000007 -655.971317098 16 6.526936442247e+02 -3.519314799863e+03 1.216825750724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.09D+02 2.04D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 1.24D+01 3.93D-01. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 2.48D-02 2.69D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 6.89D-06 2.14D-04. 47 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 3.42D-10 2.50D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 2.61D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.163 -0.187 117.889 1.634 1.640 109.276 198.972 -5.552 190.551 5.853 3.540 186.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1933S 2017-04-26T00:27:17.000+02:00 -18.76297 -18.76265 -18.75968 -9.99250 -9.95508 -9.95422 -9.94867 -9.89125 -9.88087 -9.88027 -9.88010 -9.87962 -9.87810 -9.87742 -0.97442 -0.92993 -0.88704 -0.75063 -0.72149 -0.67174 -0.65550 -0.64276 -0.61134 -0.55656 -0.54405 -0.52934 -0.50251 -0.48074 -0.47563 -0.44025 -0.43156 -0.41059 -0.39994 -0.39615 -0.38646 -0.37961 -0.37675 -0.35682 -0.35112 -0.33880 -0.33486 -0.31981 -0.31825 -0.31574 -0.29835 -0.28547 -0.28424 -0.28163 -0.27158 -0.26481 -0.25433 -0.24433 -0.22536 -0.21002 -0.19967 0.03105 0.04694 0.06440 0.08934 0.09504 0.09970 0.10454 0.10824 0.12167 0.12179 0.12513 0.13154 0.13912 0.14151 0.14732 0.14879 0.15500 0.16256 0.16908 0.18064 0.18422 0.19383 0.19571 0.20099 0.20287 0.20482 0.20860 0.21689 0.22198 0.22719 0.23598 0.24044 0.25239 0.26183 0.26726 0.27861 0.28615 0.30171 0.30583 0.31048 0.32377 0.33162 0.34502 0.35361 0.35595 0.36055 0.37311 0.37755 0.38122 0.39626 0.40563 0.40966 0.41972 0.43919 0.44320 0.45894 0.47685 0.48044 0.49841 0.51769 0.52657 0.53485 0.55355 0.61016 0.64125 0.64890 0.66769 0.71037 0.72305 0.75921 0.76935 0.81521 0.84090 0.85335 0.87283 0.88696 0.90281 0.92684 0.93038 0.96589 0.96694 0.97181 0.98399 0.99703 1.01577 1.03671 1.04119 1.07196 1.09146 1.10116 1.11367 1.11944 1.12313 1.13337 1.14127 1.14861 1.17977 1.20082 1.22524 1.23260 1.23744 1.25821 1.27625 1.30376 1.37309 1.39215 1.47987 1.49449 1.66929 1.74790 1.84497 22.42421 22.47928 22.56381 22.57644 22.60804 22.62100 22.64949 22.65601 22.68303 22.70627 22.71999 41.47580 41.56568 41.59853 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 O O O 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 -0.280749 -0.281000 -0.449519 0.024549 0.276585 -0.455972 -0.459609 -0.407004 -0.407048 -0.385139 -0.005376 -0.773943 -0.342237 -0.373743 0.201613 0.189884 0.237742 0.236420 0.186494 0.197822 0.194533 0.193375 0.197769 0.196798 0.188071 0.235212 0.230354 0.233643 0.232162 0.193359 0.225119 0.210882 0.191729 0.347225 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 O O O C C C C C C C C C C C -0.280749 -0.281000 -0.102293 0.226162 0.276585 -0.028347 -0.036694 -0.014648 -0.015904 -0.000271 0.229836 -0.077784 0.076240 0.028868 0.00000 -8.41119080e-01 -1.17070120e-01 1.59460210e-02 1.45162895e+02 -1.86556541e-01 1.17888754e+02 1.63357025e+00 1.63956370e+00 1.09276489e+02 -30.1292 -17.8856 0.0003 0.0006 0.0006 4.9259 29.6898 45.4753 65.4085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0712 45.1219 64.9350 99.4783 116.9303 160.5694 164.7195 183.4945 219.9970 230.8672 245.9252 271.0287 320.5446 338.3476 369.6184 405.8550 431.2774 443.9806 463.8656 489.5812 525.9423 608.0587 674.1252 730.3108 782.4638 792.3038 799.9078 836.7104 859.6475 887.0597 894.0812 916.0591 921.6643 938.1005 958.9433 991.0028 1007.6452 1040.4537 1046.0480 1055.8611 1060.5976 1067.4253 1084.4892 1100.1691 1103.9843 1108.5192 1158.5879 1173.4430 1186.2991 1217.4817 1221.7075 1233.9275 1252.9339 1259.6102 1271.0463 1275.8109 1298.0750 1319.4467 1324.3737 1328.7234 1331.7323 1339.9126 1344.4372 1347.6831 1362.6524 1386.9525 1417.6254 1458.3812 1459.2666 1460.6015 1461.7777 1462.9688 1468.4805 1472.4476 1474.9969 1481.3629 2937.0436 2950.8365 2960.5654 2963.4417 2963.9905 2965.7255 2967.1555 2974.3294 2991.9486 3004.6992 3013.0030 3024.6438 3026.0225 3035.9012 3046.8746 3053.1436 3071.4480 3105.1744 3110.0623 3582.0198 3.5849 3.5083 3.2386 3.5086 2.8538 1.3498 2.4889 1.0865 2.2511 1.9662 2.7055 3.8388 2.9844 1.9255 4.1314 3.1941 3.0775 2.5052 2.7129 3.0343 2.0512 3.0547 4.7518 3.6467 2.7193 1.4596 2.7128 2.3322 2.6680 2.1639 1.5365 1.8316 1.9931 1.8320 6.5373 4.5224 2.4173 2.6572 1.8387 1.1931 1.5789 1.6323 1.9244 2.1778 2.0660 2.1970 1.7191 1.5397 1.5002 1.1991 2.4217 1.1834 1.4665 1.3036 1.4813 1.3298 1.2678 1.2771 1.2400 1.4255 1.3732 1.4585 1.4266 1.3816 1.4696 1.2954 1.5845 1.0763 1.0670 1.0743 1.0710 1.0849 1.0801 1.0839 1.0890 1.0925 1.0595 1.0799 1.0676 1.0605 1.0651 1.0663 1.0609 1.0655 1.0855 1.0357 1.0996 1.0962 1.0980 1.1009 1.0986 1.0999 1.0985 1.0994 1.1000 1.0668 0.0018 0.0042 0.0080 0.0205 0.0230 0.0205 0.0398 0.0216 0.0642 0.0617 0.0964 0.1661 0.1807 0.1299 0.3325 0.3100 0.3373 0.2909 0.3439 0.4285 0.3343 0.6654 1.2723 1.1459 0.9809 0.5398 1.0227 0.9620 1.1616 1.0032 0.7237 0.9056 0.9975 0.9499 3.5419 2.6168 1.4461 1.6948 1.1854 0.7837 1.0464 1.0958 1.3335 1.5530 1.4836 1.5906 1.3596 1.2491 1.2439 1.0472 2.1297 1.0616 1.3564 1.2187 1.4100 1.2753 1.2586 1.3100 1.2815 1.4828 1.4349 1.5428 1.5193 1.4785 1.6077 1.4682 1.8762 1.3487 1.3387 1.3503 1.3483 1.3681 1.3723 1.3846 1.3959 1.4125 5.3846 5.5400 5.5132 5.4870 5.5132 5.5256 5.5029 5.5537 5.7250 5.5089 5.8816 5.9085 5.9237 5.9785 6.0092 6.0406 6.1058 6.2458 6.2689 8.0644 3.8700 1.0719 4.4378 0.6244 2.0980 125.4496 33.4627 0.6722 7.2309 0.9277 5.5681 1.6728 0.7982 0.3888 2.3805 8.2064 0.0161 1.9305 3.8225 7.3910 9.3231 21.2260 2.5156 10.2223 30.4720 0.7120 5.2758 11.4871 22.2758 8.6806 9.1405 0.0264 1.0017 15.7911 96.5327 73.9311 11.8996 20.6485 1.6593 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