Gaussian 09 GINC-KIMIK2022 CBGUSER 000131647 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5805.inp" -scrdir="/scratch/" chk=000131647.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 000131647 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 11 8 9 10 11 12 31 5 6 7 19 8 11 20 9 21 22 10 23 24 25 26 27 28 29 30 13 14 15 16 17 32 18 33 34 35 36 18 37 38 1.2268 1.4819 1.4803 1.4787 1.3891 1.4151 1.0162 1.541 1.5384 1.5396 1.0955 1.5395 1.4989 1.0994 1.539 1.0967 1.0964 1.5368 1.0937 1.0972 1.0977 1.0977 1.0972 1.097 1.0973 1.0972 1.3859 1.3863 1.3948 1.4944 1.3949 1.0795 1.3949 1.0867 1.0951 1.0952 1.0957 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 11 11 12 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 21 4 4 4 10 10 23 2 2 2 5 5 25 2 2 2 6 6 27 2 2 2 7 7 29 1 1 3 3 3 13 12 12 15 12 12 17 13 13 18 13 13 13 34 34 35 14 14 18 15 15 17 2 2 2 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 10 10 12 31 31 6 7 19 7 19 19 8 11 20 11 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 3 5 5 13 14 14 15 16 16 17 32 32 18 33 33 34 35 36 35 36 36 18 37 37 17 38 38 109.1546 108.3783 108.7706 127.4841 116.8092 115.7017 106.7319 109.4701 112.2932 106.8448 110.454 110.8228 109.3348 111.0482 108.4104 111.7596 109.2428 106.9506 109.1216 110.1164 110.356 110.0711 109.9255 107.2352 109.5325 112.2703 109.5197 109.7693 109.3434 106.3298 111.4526 108.8858 108.876 112.5002 109.4797 105.4209 111.9664 109.6266 109.7172 110.001 109.7934 105.5354 111.7303 109.7551 109.7164 110.0789 109.8775 105.495 128.0832 120.7985 111.118 120.2282 118.4982 121.2736 119.3601 121.7958 118.8441 119.3614 125.3873 115.2514 120.0043 120.9884 119.0072 110.5833 110.6048 111.7423 109.5722 107.1209 107.0886 119.9942 120.085 119.9208 120.0064 120.0095 119.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 31 31 11 11 31 31 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 11 11 11 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 14 14 3 3 13 13 12 12 16 16 12 12 12 15 15 15 12 12 32 32 13 13 33 33 14 14 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 25 26 5 25 26 6 27 28 6 27 28 7 29 30 7 29 30 1 5 1 5 13 14 13 14 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 2 25 26 2 25 26 2 25 26 1 3 1 3 1 3 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 18 37 18 37 17 38 17 38 15 38 15 38 -53.5325 -178.2129 67.3322 64.7843 -59.896 -174.3509 62.343 -60.0277 -175.4869 -55.728 -178.0987 66.4421 -57.2637 -179.6637 64.8533 61.2968 -61.1032 -176.5862 0.1813 -179.9964 179.3283 -0.8494 -179.9566 0.0508 0.8883 -179.1043 63.733 -172.4884 -55.2732 -51.5585 72.2201 -170.5647 -175.0933 -51.3147 65.9006 -55.3018 -176.2199 65.5861 61.7421 -59.176 -177.37 -177.6385 61.4433 -56.7506 58.7409 -63.4741 178.6515 -56.4784 -178.6934 63.4322 -176.862 60.923 -56.9514 -8.8238 113.8054 -129.3348 -132.1822 -9.553 107.3068 109.665 -127.7057 -10.8459 -1.6392 178.5237 120.7441 -59.093 -119.7423 60.4206 -5.7847 116.3723 -127.9113 115.161 -122.682 -6.9655 -126.9353 -4.7783 110.9382 -3.8257 118.3888 -125.8501 119.8718 -117.9137 -2.1526 -123.8442 -1.6297 114.1314 179.995 0.0105 -0.0125 -179.997 -179.9952 0.0188 0.0122 -179.9738 0.0153 179.9948 -179.9997 -0.0202 -61.1405 60.4259 179.6295 118.8749 -119.5587 -0.3551 -0.0147 -179.9973 179.9726 -0.01 -0.018 179.9971 -179.9979 0.0172 0.0177 -179.9974 -179.9996 -0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9934 LenP2D= 32423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.45D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00617 0.00683 0.00696 0.00839 0.01494 0.01650 0.01660 0.01829 0.02026 0.02157 0.02157 0.02157 0.02158 0.02182 0.02211 0.02223 0.02256 0.02308 0.02629 0.03438 0.03672 0.03729 0.04008 0.04458 0.04565 0.04633 0.04872 0.05071 0.05175 0.05322 0.05602 0.05709 0.06771 0.07015 0.07273 0.07478 0.07558 0.07738 0.07993 0.08170 0.08425 0.08759 0.08998 0.09305 0.09468 0.09564 0.11383 0.13073 0.14363 0.14743 0.15851 0.16000 0.16000 0.16001 0.16004 0.16048 0.16068 0.17816 0.18765 0.21873 0.22143 0.22570 0.23322 0.24462 0.25003 0.25333 0.25393 0.25587 0.26934 0.27318 0.27859 0.28417 0.31379 0.32664 0.32882 0.33012 0.33684 0.33903 0.33955 0.33960 0.33988 0.33995 0.34000 0.34018 0.34031 0.34073 0.34137 0.34158 0.34226 0.34240 0.34690 0.35120 0.35222 0.35246 0.35621 0.35960 0.39737 0.42674 0.43191 0.45128 0.45900 0.46412 0.46561 0.47345 0.48341 0.58032 0.86756 RFO step: Lambda=-1.69864447D-07. 1 2 3 0.00204234 0.00000197 0.00000000 0.00000117 0.00000042 0.00000042 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 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 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 2.39670 2.80513 2.82734 2.83159 2.64662 2.69517 1.93227 2.93764 2.93450 2.93816 2.08462 3.01280 2.90051 2.09949 2.97761 2.09081 2.09224 2.96621 2.08425 2.09036 2.09029 2.09152 2.08983 2.08760 2.08824 2.08847 2.70671 2.68432 2.67090 2.87379 2.66592 2.06178 2.67113 2.07252 2.09630 2.09629 2.08307 2.66840 2.07054 2.06965 1.91709 1.90580 1.90951 2.26132 2.00967 2.01218 1.87898 1.93085 1.90981 1.89845 1.93603 1.90968 1.86743 1.97624 1.88015 1.97722 1.89054 1.86868 1.88337 1.90686 1.93031 1.93397 1.93817 1.87140 1.88963 1.90845 1.90386 1.95297 1.93500 1.87345 1.94093 1.88107 1.89442 1.93087 1.93298 1.88161 1.94054 1.87993 1.88333 1.94194 1.94147 1.87367 1.93755 1.87390 1.88285 1.94740 1.94446 1.87437 2.15513 2.15758 1.97047 2.04908 2.13340 2.10071 2.06578 2.11652 2.10089 2.09004 2.07689 2.11625 2.12298 2.07099 2.08921 1.95955 1.95899 1.92960 1.88062 1.86466 1.86534 2.10594 2.07937 2.09788 2.08093 2.09729 2.10496 -0.93291 -3.05209 1.19768 1.16108 -0.95809 -2.99151 1.11634 -1.01554 -3.03332 -0.97540 -3.10727 1.15813 -0.98288 -3.11571 1.15219 1.11578 -1.01706 -3.03233 0.00440 -3.13971 3.13900 -0.00512 -3.13406 0.01053 0.01454 -3.12405 1.15726 -2.93512 -0.87220 -0.91501 1.27580 -2.94446 -3.02029 -0.82948 1.23344 -0.98953 -3.09359 1.13363 1.10339 -1.00067 -3.05664 -3.07859 1.10054 -0.95543 1.08837 -1.04354 -3.08753 -0.97205 -3.10396 1.13525 -3.08946 1.06181 -0.98217 -0.18195 1.90786 -2.29001 -2.37217 -0.28236 1.80295 1.84060 -2.35277 -0.26746 -0.04682 3.09730 2.08379 -1.05527 -2.11640 1.02773 -0.11906 1.97644 -2.21854 1.96792 -2.21976 -0.13156 -2.23734 -0.14184 1.94636 -0.11558 1.97393 -2.21447 1.98883 -2.20484 -0.11005 -2.20341 -0.11390 1.98089 -3.13714 0.00511 0.00151 -3.13942 3.13669 -0.00374 -0.00182 3.14094 -0.00012 -3.14144 3.14083 -0.00050 -1.07221 1.04950 3.13048 2.07005 -2.09143 -0.01045 0.00070 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0.00061 0.00055 0.00080 0.00073 0.00021 0.00031 0.00014 0.00013 0.00023 0.00006 -0.00033 -0.00049 0.00001 -0.00015 0.00118 0.00125 0.00085 0.00092 0.00082 0.00045 0.00053 0.00089 0.00052 0.00060 0.00056 0.00019 0.00028 0.00043 0.00059 0.00053 0.00057 0.00073 0.00067 0.00060 0.00076 0.00070 0.00000 0.00010 -0.00009 0.00010 0.00019 0.00000 0.00024 0.00034 0.00015 -0.00119 -0.00121 -0.00113 -0.00113 -0.00115 -0.00107 -0.00092 -0.00094 -0.00086 -0.00344 -0.00327 -0.00356 -0.00339 -0.00364 -0.00347 -0.00086 -0.00110 -0.00115 -0.00122 -0.00146 -0.00150 -0.00108 -0.00132 -0.00137 -0.00039 -0.00042 -0.00038 -0.00045 -0.00048 -0.00044 -0.00040 -0.00044 -0.00040 0.00012 0.00022 0.00005 0.00015 -0.00012 -0.00015 -0.00005 -0.00008 -0.00002 0.00002 -0.00012 -0.00009 -0.00011 -0.00016 -0.00014 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00004 0.00001 2.39651 2.80545 2.82745 2.83154 2.64672 2.69506 1.93225 2.93757 2.93455 2.93823 2.08467 3.01242 2.90069 2.09949 2.97747 2.09081 2.09222 2.96620 2.08422 2.09035 2.09027 2.09146 2.08982 2.08758 2.08823 2.08845 2.70674 2.68426 2.67086 2.87379 2.66590 2.06178 2.67112 2.07253 2.09628 2.09626 2.08306 2.66836 2.07054 2.06963 1.91704 1.90568 1.90962 2.26111 2.00970 2.01236 1.87884 1.93108 1.90981 1.89836 1.93590 1.90983 1.86749 1.97637 1.88029 1.97682 1.89070 1.86862 1.88324 1.90661 1.93054 1.93402 1.93821 1.87147 1.88962 1.90844 1.90393 1.95291 1.93490 1.87358 1.94079 1.88108 1.89441 1.93095 1.93305 1.88160 1.94058 1.87980 1.88352 1.94179 1.94148 1.87371 1.93748 1.87396 1.88291 1.94732 1.94441 1.87446 2.15519 2.15783 1.97016 2.04911 2.13335 2.10072 2.06576 2.11653 2.10090 2.09003 2.07682 2.11633 2.12298 2.07093 2.08927 1.95955 1.95893 1.92955 1.88062 1.86472 1.86541 2.10595 2.07930 2.09793 2.08092 2.09730 2.10496 -0.93211 -3.05130 1.19847 1.16191 -0.95728 -2.99069 1.11677 -1.01486 -3.03271 -0.97485 -3.10648 1.15886 -0.98267 -3.11540 1.15234 1.11591 -1.01682 -3.03227 0.00408 -3.14021 3.13901 -0.00528 -3.13288 0.01179 0.01539 -3.12313 1.15808 -2.93467 -0.87166 -0.91412 1.27632 -2.94386 -3.01973 -0.82929 1.23372 -0.98911 -3.09300 1.13416 1.10395 -0.99994 -3.05597 -3.07799 1.10130 -0.95473 1.08837 -1.04345 -3.08762 -0.97194 -3.10376 1.13525 -3.08922 1.06215 -0.98202 -0.18314 1.90665 -2.29114 -2.37330 -0.28351 1.80188 1.83968 -2.35371 -0.26832 -0.05026 3.09403 2.08023 -1.05866 -2.12003 1.02426 -0.11992 1.97535 -2.21968 1.96671 -2.22122 -0.13306 -2.23842 -0.14316 1.94499 -0.11597 1.97350 -2.21485 1.98839 -2.20532 -0.11049 -2.20381 -0.11434 1.98049 -3.13702 0.00533 0.00157 -3.13927 3.13657 -0.00389 -0.00186 3.14086 -0.00014 -3.14143 3.14071 -0.00059 -1.07232 1.04934 3.13034 2.07005 -2.09148 -0.01048 0.00072 -3.14040 3.14115 0.00003 -0.00099 3.14090 3.14030 -0.00099 0.00070 -3.14120 -3.14137 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.009773 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 11 8 9 10 11 12 31 5 6 7 19 8 11 20 9 21 22 10 23 24 25 26 27 28 29 30 13 14 15 16 17 32 18 33 34 35 36 18 37 38 1.2683 1.4844 1.4962 1.4984 1.4005 1.4262 1.0225 1.5545 1.5529 1.5548 1.1031 1.5943 1.5349 1.111 1.5757 1.1064 1.1072 1.5696 1.1029 1.1062 1.1061 1.1068 1.1059 1.1047 1.105 1.1052 1.4323 1.4205 1.4134 1.5207 1.4107 1.091 1.4135 1.0967 1.1093 1.1093 1.1023 1.4121 1.0957 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 11 11 12 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 9 9 21 4 4 4 10 10 23 2 2 2 5 5 25 2 2 2 6 6 27 2 2 2 7 7 29 1 1 3 3 3 13 12 12 15 12 12 17 13 13 18 13 13 13 34 34 35 14 14 18 15 15 17 2 2 2 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 10 10 12 31 31 6 7 19 7 19 19 8 11 20 11 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 3 5 5 13 14 14 15 16 16 17 32 32 18 33 33 34 35 36 35 36 36 18 37 37 17 38 38 109.8412 109.1944 109.4069 129.5642 115.1453 115.2894 107.6578 110.6294 109.4238 108.7732 110.9266 109.4168 106.9959 113.2304 107.7248 113.2861 108.3198 107.0677 107.9092 109.2552 110.5987 110.8084 111.0492 107.2236 108.268 109.3459 109.0832 111.8969 110.8676 107.3409 111.2072 107.7774 108.5424 110.6309 110.7515 107.8083 111.1845 107.7123 107.9066 111.2649 111.2378 107.3536 111.0137 107.3666 107.8796 111.5775 111.4095 107.3933 123.4797 123.6205 112.8997 117.4035 122.2346 120.3617 118.3603 121.2677 120.372 119.7504 118.9972 121.2524 121.6378 118.6592 119.7029 112.274 112.2418 110.5579 107.7517 106.8373 106.876 120.6613 119.1391 120.1996 119.2284 120.1661 120.6055 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 31 31 11 11 31 31 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 11 11 11 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 14 14 3 3 13 13 12 12 16 16 12 12 12 15 15 15 12 12 32 32 13 13 33 33 14 14 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 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 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 25 26 5 25 26 6 27 28 6 27 28 7 29 30 7 29 30 1 5 1 5 13 14 13 14 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 2 25 26 2 25 26 2 25 26 1 3 1 3 1 3 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 15 16 15 16 17 32 17 32 18 33 18 33 34 35 36 34 35 36 18 37 18 37 17 38 17 38 15 38 15 -53.4519 -174.8717 68.6219 66.5252 -54.8946 -171.401 63.9616 -58.1859 -173.7962 -55.8862 -178.0337 66.3561 -56.3146 -178.5171 66.0159 63.9295 -58.273 -173.74 0.2524 -179.8923 179.8513 -0.2934 -179.5684 0.6036 0.8331 -178.9949 66.3061 -168.17 -49.9732 -52.4259 73.098 -168.7052 -173.0498 -47.5259 70.6709 -56.6961 -177.2496 64.9521 63.2193 -57.3342 -175.1325 -176.3901 63.0563 -54.7419 62.3589 -59.7906 -176.9022 -55.6941 -177.8436 65.0448 -177.0131 60.8374 -56.2742 -10.425 109.3124 -131.2081 -135.9154 -16.1779 103.3015 105.4588 -134.8038 -15.3243 -2.6828 177.4622 119.3925 -60.4625 -121.2605 58.8844 -6.8215 113.2419 -127.1129 112.7537 -127.1829 -7.5377 -128.1902 -8.1268 111.5184 -6.6225 113.0976 -126.8797 113.9518 -126.3281 -6.3054 -126.2461 -6.526 113.4967 -179.7446 0.2929 0.0868 -179.8757 179.7191 -0.2141 -0.104 179.9628 -0.0067 -179.9915 179.9561 -0.0287 -61.4332 60.1318 179.3632 118.6051 -119.8299 -0.5985 0.0403 -179.9314 179.9719 0.0002 -0.0559 179.9598 179.9288 -0.0555 0.0389 -179.9769 -179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85924 0.96908 0.84671 1.32813 1.05954 1.02698 0.42348 0.19733 0.37116 1.15947 0.83067 0.84430 0.73585 0.90063 1.06363 1.03128 0.02723 0.21473 0.17548 1.15911 0.83108 0.82000 0.76122 0.98253 0.99193 1.16164 0.11448 0.17594 0.47605 1.17430 0.81409 0.72211 0.56525 0.85118 0.88476 0.89140 0.00163 0.09566 0.12042 1.17421 0.81393 0.71860 0.62160 0.88206 0.89424 0.89787 0.06500 0.09361 0.12520 1.17425 0.81415 0.72187 0.62542 0.89599 0.88603 0.89690 0.18177 0.13367 0.19123 1.17423 0.81419 0.72102 0.62214 0.93588 0.89010 0.86105 0.25108 0.15682 0.08353 1.17430 0.81410 0.73098 0.61908 0.82928 0.91790 0.90272 0.14613 0.20377 0.18321 1.17429 0.81417 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0.51102 0.17548 0.52123 0.24177 0.51340 0.25881 0.51305 0.25626 0.51318 0.23844 0.52082 0.24678 0.52100 0.24892 -0.0470 2.6101 -1.1434 2.8500 -100.4125 -106.9955 -110.6263 5.9085 4.7728 -5.6280 5.5989 -0.9841 -4.6149 5.9085 4.7728 -5.6280 40.4007 -4.1399 -4.3876 36.0469 -18.0267 -4.4700 -1.8921 -7.2639 -5.1099 9.7822 -5812.2193 -1075.7324 -450.4150 57.4409 73.4784 -17.7898 -5.9056 -8.3941 3.7226 -1159.3480 -1193.7165 -266.6553 -52.0769 27.0320 14.0497 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 0 224.17329999999987 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503651 0.000000 2.351543 4.463377 0.000000 2.875064 2.600807 3.826192 0.000000 2.473882 2.541159 2.447509 1.554530 0.000000 4.387450 2.534785 4.942978 1.552869 2.508473 0.000000 3.172077 2.528998 4.464166 1.554808 2.556779 2.526432 0.000000 3.605552 1.484410 3.048109 2.531258 1.594306 2.984788 2.886637 0.000000 5.096263 1.496164 5.165321 2.529629 2.880635 1.575682 2.977649 2.439182 0.000000 4.218351 1.498411 4.862189 2.532043 3.009619 2.897960 1.569649 2.431309 2.444090 0.000000 1.268282 3.768650 1.400533 2.579663 1.534882 3.896960 3.200797 2.613894 4.371377 3.895959 0.000000 3.008881 5.792579 1.426222 5.123991 3.842295 6.329907 5.628161 4.381883 6.578719 6.073041 2.557371 0.000000 4.416415 6.581324 2.442561 6.266869 4.841132 7.312649 6.828817 5.113996 7.377516 7.068895 3.793953 1.432328 0.000000 2.917906 6.592904 2.492605 5.578796 4.580971 6.961063 5.903388 5.306518 7.398929 6.578396 3.078383 1.420482 2.475102 0.000000 5.388968 7.923806 3.730683 7.536922 6.172182 8.657835 8.021531 6.473882 8.765194 8.314197 4.991823 2.443863 1.413379 2.821754 0.000000 5.191684 6.297211 2.878280 6.406152 4.866258 7.177406 7.086909 4.842980 7.011115 7.078404 4.255189 2.573977 1.520742 3.875532 2.546332 0.000000 4.273881 7.935415 3.769925 6.986708 5.976803 8.369294 7.264822 6.627692 8.784570 7.910019 4.485799 2.448830 2.844528 1.410745 2.437434 4.365199 0.000000 5.349471 8.532409 4.261349 7.861245 6.664192 9.136209 8.225924 7.138027 9.402151 8.697850 5.286445 2.835777 2.468099 2.452722 1.413499 3.856911 1.412056 0.000000 2.676281 3.703812 4.050852 1.103136 2.184956 2.202726 2.185110 3.500819 3.507855 3.496667 2.733977 5.208371 6.444028 5.460411 7.628371 6.755184 6.833531 7.811357 0.000000 3.158724 3.155699 2.676723 2.168525 1.111004 2.623507 3.494819 2.211253 3.085393 3.915095 2.142705 4.046744 4.867989 4.928850 6.225105 4.703413 6.275206 6.837244 2.565016 0.000000 5.004724 3.229398 5.896998 2.183743 3.476314 1.106410 2.728645 3.943709 2.223858 3.214207 4.736191 7.247113 8.306326 7.749507 9.623369 8.246285 9.155909 10.014496 2.553729 3.668959 0.000000 4.732276 3.334159 5.045920 2.201587 2.792034 1.107168 3.499794 3.483709 2.227503 3.937590 4.144323 6.416015 7.310335 7.119180 8.657951 7.089984 8.501304 9.197180 2.522235 2.444329 1.781966 0.000000 2.513899 3.241582 4.110151 2.184049 2.786826 3.486919 1.102939 3.227978 3.948442 2.229698 2.859690 5.076549 6.353772 5.148506 7.433719 6.821966 6.453574 7.492957 2.517966 3.829366 3.752561 4.348920 0.000000 3.928203 3.315043 5.477727 2.183037 3.509815 2.792064 1.106173 3.915953 3.445298 2.219097 4.151565 6.608392 7.857330 6.764741 9.021674 8.157123 8.104978 9.146146 2.486052 4.324938 2.534866 3.776282 1.779713 0.000000 3.509622 2.104674 2.879507 3.200885 2.237875 3.935271 3.149187 1.106135 3.386989 2.599193 2.639758 4.004087 4.714613 4.859301 5.987507 4.579453 6.103920 6.596320 4.090855 3.027687 4.805211 4.521796 3.164257 4.231594 0.000000 4.390572 2.115032 3.274362 3.356536 2.239910 3.488733 3.939017 1.106783 2.738674 3.385910 3.233444 4.563717 5.014879 5.697301 6.406870 4.423298 6.948823 7.262128 4.270398 2.352308 4.524996 3.723287 4.323242 4.924502 1.788110 0.000000 5.598886 2.113830 5.235864 3.235875 3.176334 2.229288 3.949372 2.639611 1.105889 3.393272 4.685984 6.645595 7.265463 7.626097 8.676650 6.692259 8.977807 9.453150 4.145347 3.045060 3.006018 2.378928 4.838527 4.499306 3.666338 2.468843 0.000000 5.995263 2.115483 6.217876 3.331480 3.923758 2.228057 3.445433 3.383341 1.104710 2.712367 5.374451 7.618701 8.427194 8.395410 9.807745 8.046478 9.782106 10.428366 4.250220 4.176225 2.372783 2.922673 4.490719 3.642974 4.202195 3.684531 1.781054 0.000000 5.212764 2.110649 5.952989 3.239550 3.973186 3.203977 2.227267 3.376226 2.635491 1.105049 4.955470 7.176906 8.164602 7.661017 9.414815 8.123776 8.990041 9.796444 4.137773 4.777190 3.199497 4.286475 3.008117 2.372981 3.616467 4.202967 3.649145 2.429588 0.000000 4.303859 2.117421 4.840874 3.334021 3.487951 3.937015 2.225231 2.698512 3.391160 1.105169 4.037841 5.891914 6.837703 6.340893 7.998457 6.915141 7.587228 8.342507 4.235213 4.489917 4.305161 4.932548 2.387073 2.928855 2.390491 3.644786 4.210792 3.664971 1.781201 0.000000 3.218472 4.219454 1.022512 4.016878 2.480805 4.860202 4.773408 2.739981 4.861836 4.920227 2.055245 2.079809 2.546082 3.374587 3.952873 2.389287 4.528261 4.767922 4.411766 2.457605 5.902284 4.873991 4.619487 5.821432 2.715154 2.625316 4.735748 5.930453 5.974995 4.952003 0.000000 2.185298 6.327551 2.721818 5.028691 4.298401 6.499749 5.249040 5.188408 7.086051 6.111573 2.769424 2.170423 3.455963 1.091045 3.912680 4.742535 2.185787 3.447373 4.791916 4.774281 7.175997 6.732307 4.420061 6.007134 4.794386 5.761467 7.451309 8.032475 7.152295 5.925381 3.727271 0.000000 6.427417 8.635660 4.604747 8.430462 7.002324 9.462595 8.949456 7.179019 9.470501 9.135257 5.933831 3.435673 2.165019 3.918484 1.096731 2.730756 3.431817 2.176484 8.573766 6.975551 10.466308 9.416971 8.409637 9.976079 6.699941 6.976200 9.285393 10.509972 10.225241 8.803015 4.643389 5.009394 0.000000 5.187501 6.153511 2.895836 6.092772 4.570329 6.717160 6.990135 4.715639 6.640784 7.057265 4.160073 2.925412 2.195926 4.263058 3.285242 1.109315 4.898484 4.517245 6.391790 4.166375 7.799894 6.475617 6.854736 8.021748 4.709994 4.188062 6.219784 7.702662 8.073396 7.067029 2.242536 5.017514 3.494988 0.000000 5.164608 5.580585 2.882242 6.092057 4.554035 6.796571 6.627835 4.191855 6.419718 6.403488 4.141161 2.916382 2.195520 4.255661 3.291989 1.109307 4.896977 4.521741 6.606936 4.528227 7.864908 6.828825 6.417666 7.724952 3.830237 3.726891 6.111144 7.397707 7.414171 6.169380 2.240329 5.007103 3.506842 1.792073 0.000000 6.251081 7.273483 3.964868 7.498183 5.953154 8.223192 8.168409 5.847881 7.990853 8.096094 5.350572 3.481429 2.169114 4.644121 2.629151 1.102313 4.855852 4.041526 7.850400 5.748871 9.302707 8.101496 7.894598 9.245028 5.552540 5.343430 7.602326 9.007156 9.126713 7.887473 3.483628 5.604734 2.346848 1.775968 1.776406 0.000000 4.695238 8.647055 4.655055 7.530809 6.685844 8.979894 7.704742 7.417613 9.494398 8.464144 5.156552 3.437331 3.940194 2.167039 3.434407 5.460880 1.095684 2.179660 7.274020 7.047463 9.681949 9.150913 6.809498 8.450824 6.877876 7.839277 9.774310 10.459189 9.512140 8.121606 5.494458 2.510430 4.342523 5.974108 5.972511 5.931452 0.000000 6.364336 9.605591 5.356420 8.935984 7.757132 10.224964 9.268309 8.216799 10.494381 9.744300 6.366408 3.930976 3.455680 3.446764 2.180210 4.726081 2.183601 1.095212 8.856575 7.923392 11.093509 10.279518 8.498026 10.170522 7.643864 8.327744 10.540891 11.517045 10.838403 9.348556 5.842533 4.357361 2.507292 5.408505 5.415843 4.714305 2.520802 0.000000 1.0514252 0.2030337 0.1847223 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9855 LenP2D= 32018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.909078193801 -766.907809810653 0.001268383149 -767.164601372653 -0.256791562001 -767.119941101977 0.044660270677 -767.266269160283 -0.146328058306 -767.282624050180 -0.016354889897 -767.283107881983 -0.000483831803 -767.283197748088 -0.000089866106 -767.283204543858 -0.000006795770 -767.283206540190 -0.000001996332 -767.282817426366 0.000389113824 -767.282818321196 -0.000000894830 -767.282818292728 0.000000028468 -767.282818357466 -0.000000064738 -767.282818360036 -0.000000002570 -767.282818360590 -0.000000000554 -767.282818360681 -0.000000000091 -767.282818360667 0.000000000014 -767.282818361 18 7.645990853595e+02 -4.458346375371e+03 1.590129605095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84984908e-02 1.02690186e+00 -4.49837052e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016280755 -0.055318108 0.006065449 0.001115460 0.008259841 0.005292858 0.011709393 0.001622223 0.000938408 -0.007844030 0.005501348 0.005540228 -0.002326982 -0.009084147 -0.013913539 -0.001333138 -0.006329516 -0.010779167 0.000139325 -0.014419171 -0.000204963 -0.007839587 0.015535413 0.007696705 -0.008044833 0.009308288 0.000647776 -0.004237999 -0.000551508 0.011462554 -0.009047965 0.044080630 -0.008488358 -0.030457383 -0.011395809 -0.003190070 0.016254764 0.024281785 0.000436466 0.016738266 -0.029739193 0.004891421 0.007204064 -0.002994535 0.001184836 -0.002030140 0.004807751 -0.000547140 0.004930121 -0.003660625 0.000938049 0.016137452 -0.004366318 0.002691238 0.004506472 -0.002035452 -0.001428959 -0.001296872 0.003569395 -0.006430723 -0.003560158 -0.005440529 -0.001407495 0.000726427 0.000629143 -0.007569026 0.005819895 -0.003508760 -0.003181093 -0.004070626 -0.004881075 -0.003283123 0.001166553 -0.004371657 0.005494952 -0.002366943 0.007533208 -0.000686205 0.003628314 0.006660021 0.000743038 -0.003583747 0.000185974 0.006383343 -0.006233273 0.004543602 0.000608933 0.004332284 0.004396191 0.004131068 -0.003674854 0.003565270 -0.001021346 -0.012582039 0.002125840 -0.001999008 0.001878191 0.006363962 -0.000203951 -0.005591879 0.004973794 -0.006607155 -0.007172550 0.005655520 0.003820437 0.003198677 0.001709306 0.000306210 0.000837046 -0.006095050 0.000599778 0.006691536 -0.001117053 0.001067572 0.055318108 0.010183751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.302865113585 -767.302966847173 -0.000101733588 -767.302963410993 0.000003436180 -767.302967408746 -0.000003997754 -767.302684209230 0.000283199516 -767.302684861790 -0.000000652560 -767.302684670093 0.000000191697 -767.302684936015 -0.000000265922 -767.302684949509 -0.000000013494 -767.302684950591 -0.000000001081 -767.302684950757 -0.000000000166 -767.302684950769 -0.000000000012 -767.302684950771 -0.000000000002 -767.302684951 13 7.633502696304e+02 -4.405747562099e+03 1.564588161374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.738830 -14.041980 -13.990987 -10.004085 -9.950871 -9.929338 -9.919349 -9.918006 -9.915663 -9.913106 -9.908244 -9.903796 -9.903110 -9.900691 -9.899562 -9.894784 -9.892911 -9.882205 -0.950774 -0.863645 -0.853102 -0.772156 -0.725990 -0.704578 -0.694985 -0.673735 -0.667527 -0.628650 -0.597629 -0.565788 -0.557890 -0.550936 -0.535792 -0.512362 -0.483548 -0.457414 -0.454065 -0.443141 -0.438784 -0.424825 -0.407300 -0.395815 -0.391847 -0.380402 -0.377689 -0.365035 -0.359103 -0.354278 -0.352577 -0.348403 -0.341331 -0.336910 -0.331409 -0.328368 -0.310823 -0.309989 -0.300792 -0.299642 -0.290403 -0.271084 -0.265438 -0.262110 -0.218861 -0.204734 -0.193502 -0.164345 -0.051141 -0.032257 -0.003305 0.033150 0.058153 0.087155 0.092998 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2.737711 2.666494 2.699154 2.674999 2.692653 2.859278 2.749153 2.898872 2.727326 2.924253 2.861912 2.824477 2.895116 3.129624 3.209467 2.927685 3.206479 3.316286 4.902567 4.423159 57.410865 57.412072 57.406396 57.410440 57.405628 57.407752 57.392209 57.398563 57.402980 57.394895 57.390845 57.390621 57.393572 57.381327 57.382357 80.071489 80.069868 105.844474 7.633502696304D+02 PT2780.200S 2017-07-16T06:17:40.000+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 35 36 37 38 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214085 0.016732 -0.473982 -0.120786 -0.286310 -0.521289 -0.510021 -0.521464 -0.456754 -0.477958 0.158194 0.326641 0.288385 -0.341081 -0.414447 -0.851965 -0.269549 -0.245994 0.252181 0.255904 0.222745 0.223824 0.278551 0.206949 0.257089 0.223809 0.232386 0.230567 0.236967 0.233062 0.341865 0.313504 0.237004 0.227789 0.230684 0.248376 0.232397 0.230080 0.00000 -9.92934 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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 -18.73883 -14.04198 -13.99099 -10.00408 -9.95087 -9.92934 -9.91935 -9.91801 -9.91566 -9.91311 -9.90824 -9.90380 -9.90311 -9.90069 -9.89956 -9.89478 -9.89291 -9.88220 -0.95077 -0.86365 -0.85310 -0.77216 -0.72599 -0.70458 -0.69499 -0.67374 -0.66753 -0.62865 -0.59763 -0.56579 -0.55789 -0.55094 -0.53579 -0.51236 -0.48355 -0.45741 -0.45406 -0.44314 -0.43878 -0.42482 -0.40730 -0.39581 -0.39185 -0.38040 -0.37769 -0.36504 -0.35910 -0.35428 -0.35258 -0.34840 -0.34133 -0.33691 -0.33141 -0.32837 -0.31082 -0.30999 -0.30079 -0.29964 -0.29040 -0.27108 -0.26544 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0.25729 0.51595 0.25765 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.247565 0.003876 -0.468557 -0.117568 -0.243733 -0.495667 -0.489945 -0.496139 -0.440049 -0.453227 0.143532 0.316332 0.268246 -0.347796 -0.384629 -0.849096 -0.234005 -0.250409 0.242295 0.237277 0.213934 0.217463 0.268466 0.202824 0.245029 0.218430 0.226651 0.225768 0.228904 0.228887 0.339535 0.307390 0.227062 0.227099 0.229956 0.246174 0.226858 0.226398 0.00000 -1.31660493e-01 1.15157340e+00 -4.24455582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3346 2.9270 -1.0789 3.1374 -99.2584 -107.7690 -111.2564 5.7564 4.5409 -5.2242 6.8362 -1.6744 -5.1618 5.7564 4.5409 -5.2242 36.8346 3.0269 -3.8737 35.0403 -18.4931 -4.3104 -5.9482 -5.3567 -5.7998 8.6128 -6082.6149 -1107.3292 -455.3264 74.9450 91.4243 11.7620 -7.5242 13.0809 3.1477 -1214.7836 -1261.4055 -275.9787 -49.2711 34.2251 22.3797 0 -767.302685 2.992E-9 3.845E-5 5.0825734,-1.2448972,-3.8376763,4.2797386,3.376038,-3.8841 C01 [X(C15H20N2O1)] -0.1316605 1.1515734 -0.4244556 @ 0.000014063 0.000134426 0.000008250 -0.000077640 -0.000012115 0.000029879 0.000069641 0.000050218 -0.000043066 0.000041879 0.000001630 0.000030088 -0.000097734 0.000090777 0.000018512 -0.000001930 0.000036343 -0.000031617 -0.000003420 -0.000047770 0.000013714 0.000152968 -0.000053231 -0.000060726 -0.000026333 -0.000012065 -0.000042372 -0.000011478 0.000016682 0.000024825 0.000021604 -0.000184283 0.000064372 -0.000099308 -0.000055837 0.000015465 0.000045897 0.000055141 0.000014749 0.000051997 -0.000002665 -0.000000111 -0.000022827 -0.000018060 0.000006431 -0.000000400 0.000005840 0.000004439 0.000003499 0.000054083 0.000006292 -0.000026258 -0.000011242 0.000009688 0.000005581 -0.000007401 -0.000020097 0.000023023 -0.000000582 0.000001032 0.000015803 -0.000007296 0.000001153 -0.000003200 -0.000004840 0.000010241 -0.000011729 0.000018878 0.000000574 -0.000004931 0.000025646 -0.000004913 -0.000015330 0.000000718 -0.000015208 -0.000015117 -0.000029625 0.000001631 0.000005507 -0.000024262 -0.000010901 0.000011891 -0.000014871 -0.000019551 0.000011410 -0.000017475 -0.000015510 0.000004404 -0.000002388 -0.000027276 -0.000004282 -0.000012690 -0.000011632 -0.000029826 0.000018882 0.000006238 -0.000008245 0.000011484 0.000006425 0.000003013 -0.000004178 0.000012540 0.000002889 -0.000007442 -0.000008963 -0.000004851 -0.000005392 0.000001816 -0.000007716 0.000006323 0.000012169 -0.000012515 0.000008639 0.000011421 224.17329999999987 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000131647 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18285.inp" -scrdir="/scratch/" chk=000131647-Freq.chk nprocshared=8 mem=21GB #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 000131647 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000216 0.000056 0.091561 0.028066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.053934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.5064280344 220 512 220 66 66 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503651 0.000000 2.351543 4.463377 0.000000 2.875064 2.600807 3.826193 0.000000 2.473883 2.541158 2.447509 1.554530 0.000000 4.387450 2.534786 4.942978 1.552869 2.508473 0.000000 3.172077 2.528998 4.464167 1.554809 2.556779 2.526433 0.000000 3.605552 1.484410 3.048109 2.531258 1.594306 2.984788 2.886637 0.000000 5.096263 1.496164 5.165322 2.529629 2.880635 1.575682 2.977649 2.439182 0.000000 4.218352 1.498412 4.862190 2.532043 3.009619 2.897961 1.569649 2.431310 2.444090 0.000000 1.268281 3.768650 1.400533 2.579663 1.534883 3.896960 3.200797 2.613895 4.371378 3.895960 0.000000 3.008881 5.792579 1.426222 5.123992 3.842296 6.329907 5.628161 4.381884 6.578720 6.073042 2.557370 0.000000 4.416415 6.581323 2.442561 6.266870 4.841132 7.312649 6.828817 5.113997 7.377517 7.068896 3.793953 1.432329 0.000000 2.917906 6.592904 2.492605 5.578797 4.580972 6.961063 5.903389 5.306519 7.398930 6.578396 3.078383 1.420482 2.475103 0.000000 5.388968 7.923805 3.730683 7.536921 6.172182 8.657834 8.021530 6.473882 8.765194 8.314197 4.991823 2.443863 1.413378 2.821754 0.000000 5.191684 6.297211 2.878279 6.406152 4.866258 7.177406 7.086909 4.842980 7.011116 7.078404 4.255189 2.573977 1.520742 3.875532 2.546331 0.000000 4.273881 7.935415 3.769925 6.986709 5.976804 8.369295 7.264823 6.627692 8.784571 7.910019 4.485799 2.448831 2.844528 1.410745 2.437434 4.365199 0.000000 5.349471 8.532409 4.261349 7.861245 6.664193 9.136209 8.225924 7.138027 9.402151 8.697850 5.286445 2.835777 2.468099 2.452722 1.413499 3.856911 1.412056 0.000000 2.676281 3.703812 4.050852 1.103135 2.184956 2.202726 2.185110 3.500820 3.507856 3.496667 2.733977 5.208371 6.444028 5.460411 7.628370 6.755184 6.833532 7.811357 0.000000 3.158723 3.155699 2.676722 2.168524 1.111003 2.623507 3.494819 2.211254 3.085394 3.915095 2.142704 4.046743 4.867989 4.928850 6.225104 4.703413 6.275206 6.837244 2.565016 0.000000 5.004723 3.229398 5.896998 2.183742 3.476314 1.106410 2.728644 3.943709 2.223857 3.214207 4.736191 7.247112 8.306326 7.749507 9.623368 8.246284 9.155908 10.014495 2.553729 3.668958 0.000000 4.732276 3.334159 5.045920 2.201587 2.792034 1.107167 3.499794 3.483710 2.227503 3.937591 4.144324 6.416015 7.310336 7.119181 8.657951 7.089984 8.501305 9.197180 2.522235 2.444330 1.781965 0.000000 2.513900 3.241582 4.110152 2.184049 2.786826 3.486919 1.102939 3.227979 3.948441 2.229698 2.859691 5.076550 6.353773 5.148506 7.433719 6.821966 6.453575 7.492958 2.517965 3.829366 3.752560 4.348920 0.000000 3.928203 3.315043 5.477727 2.183037 3.509815 2.792064 1.106173 3.915953 3.445298 2.219097 4.151565 6.608392 7.857331 6.764741 9.021674 8.157123 8.104978 9.146146 2.486052 4.324938 2.534866 3.776282 1.779712 0.000000 3.509622 2.104674 2.879507 3.200885 2.237875 3.935271 3.149187 1.106135 3.386989 2.599194 2.639757 4.004087 4.714613 4.859301 5.987506 4.579453 6.103920 6.596320 4.090855 3.027686 4.805210 4.521796 3.164257 4.231594 0.000000 4.390571 2.115031 3.274361 3.356536 2.239909 3.488732 3.939017 1.106783 2.738674 3.385910 3.233444 4.563717 5.014879 5.697301 6.406869 4.423299 6.948823 7.262128 4.270397 2.352308 4.524995 3.723287 4.323242 4.924502 1.788110 0.000000 5.598885 2.113829 5.235864 3.235874 3.176333 2.229288 3.949371 2.639611 1.105889 3.393272 4.685984 6.645594 7.265464 7.626096 8.676649 6.692259 8.977807 9.453150 4.145347 3.045060 3.006017 2.378928 4.838527 4.499305 3.666337 2.468843 0.000000 5.995263 2.115484 6.217877 3.331480 3.923758 2.228058 3.445434 3.383341 1.104710 2.712368 5.374452 7.618702 8.427195 8.395411 9.807745 8.046479 9.782107 10.428367 4.250220 4.176226 2.372783 2.922673 4.490719 3.642974 4.202196 3.684531 1.781054 0.000000 5.212764 2.110650 5.952990 3.239551 3.973186 3.203977 2.227267 3.376226 2.635490 1.105048 4.955471 7.176907 8.164602 7.661018 9.414815 8.123776 8.990041 9.796445 4.137774 4.777190 3.199497 4.286474 3.008118 2.372981 3.616468 4.202967 3.649144 2.429588 0.000000 4.303859 2.117421 4.840875 3.334021 3.487950 3.937015 2.225231 2.698512 3.391159 1.105168 4.037841 5.891915 6.837704 6.340894 7.998456 6.915141 7.587229 8.342507 4.235212 4.489916 4.305159 4.932547 2.387073 2.928854 2.390492 3.644786 4.210791 3.664970 1.781200 0.000000 3.218472 4.219453 1.022512 4.016879 2.480806 4.860202 4.773408 2.739982 4.861836 4.920228 2.055245 2.079809 2.546082 3.374587 3.952872 2.389287 4.528261 4.767922 4.411766 2.457605 5.902284 4.873991 4.619487 5.821432 2.715155 2.625316 4.735748 5.930453 5.974996 4.952004 0.000000 2.185298 6.327551 2.721818 5.028691 4.298401 6.499749 5.249040 5.188409 7.086051 6.111574 2.769424 2.170424 3.455964 1.091045 3.912679 4.742535 2.185788 3.447373 4.791915 4.774280 7.175997 6.732308 4.420061 6.007134 4.794386 5.761467 7.451309 8.032475 7.152295 5.925381 3.727271 0.000000 6.427417 8.635659 4.604747 8.430462 7.002324 9.462595 8.949456 7.179019 9.470501 9.135257 5.933831 3.435673 2.165019 3.918484 1.096731 2.730755 3.431817 2.176484 8.573766 6.975551 10.466308 9.416971 8.409637 9.976079 6.699940 6.976199 9.285393 10.509973 10.225241 8.803015 4.643389 5.009394 0.000000 5.187501 6.153510 2.895836 6.092772 4.570328 6.717159 6.990135 4.715638 6.640784 7.057265 4.160072 2.925411 2.195926 4.263058 3.285242 1.109315 4.898484 4.517245 6.391790 4.166374 7.799893 6.475617 6.854736 8.021747 4.709993 4.188062 6.219784 7.702662 8.073395 7.067029 2.242535 5.017513 3.494988 0.000000 5.164608 5.580585 2.882241 6.092057 4.554035 6.796571 6.627835 4.191856 6.419719 6.403488 4.141161 2.916382 2.195520 4.255661 3.291989 1.109308 4.896977 4.521741 6.606936 4.528227 7.864908 6.828825 6.417667 7.724952 3.830237 3.726892 6.111144 7.397708 7.414171 6.169380 2.240329 5.007103 3.506841 1.792073 0.000000 6.251081 7.273482 3.964868 7.498183 5.953154 8.223192 8.168409 5.847881 7.990854 8.096095 5.350572 3.481428 2.169113 4.644121 2.629151 1.102313 4.855852 4.041525 7.850400 5.748871 9.302707 8.101496 7.894599 9.245028 5.552539 5.343430 7.602326 9.007157 9.126714 7.887474 3.483628 5.604733 2.346847 1.775968 1.776406 0.000000 4.695237 8.647054 4.655054 7.530809 6.685844 8.979893 7.704742 7.417613 9.494397 8.464144 5.156551 3.437331 3.940193 2.167038 3.434406 5.460879 1.095684 2.179660 7.274020 7.047462 9.681948 9.150913 6.809498 8.450824 6.877875 7.839277 9.774310 10.459189 9.512140 8.121606 5.494457 2.510429 4.342523 5.974108 5.972511 5.931452 0.000000 6.364336 9.605591 5.356420 8.935984 7.757132 10.224964 9.268309 8.216800 10.494382 9.744301 6.366407 3.930976 3.455680 3.446764 2.180210 4.726080 2.183600 1.095212 8.856575 7.923392 11.093509 10.279518 8.498026 10.170523 7.643864 8.327744 10.540890 11.517046 10.838403 9.348557 5.842533 4.357362 2.507292 5.408505 5.415843 4.714305 2.520802 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:16,18,17,15,14,6,7,9,10,8,13,4,5,12,11,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,14.3,15.3,18.1/rA:38O1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s2s6;s2s7;s1s3s5;s3;s12;s12;s13;s13;s14;s15s17;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0514251 0.2030336 0.1847223 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= 11026 NPrTT= 55716 LenC2= 9855 LenP2D= 32018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.948843921133 -766.891384730619 0.057459190514 -767.169395898002 -0.278011167383 -767.164618491987 0.004777406015 -767.265674231215 -0.101055739228 -767.302189959359 -0.036515728144 -767.302681631112 -0.000491671753 -767.302877404949 -0.000195773837 -767.302883349446 -0.000005944497 -767.302669194296 0.000214155150 -767.302669626835 -0.000000432539 -767.302669619929 0.000000006906 -767.302669957165 -0.000000337236 -767.302670011402 -0.000000054237 -767.302670013671 -0.000000002269 -767.302670013837 -0.000000000166 -767.302670013871 -0.000000000034 -767.302670013888 -0.000000000017 -767.302670014 18 7.633503169869e+02 -4.405747555085e+03 1.564588140049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908182. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 4.00D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.05D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.32D-01 5.00D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 7.03D-05 6.69D-04. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.17D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.79D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 9.81D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.005 -1.918 172.025 8.206 -3.143 113.575 388.969 4.553 347.351 17.990 -5.755 187.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2177.900S 2017-07-16T06:22:18.000+02:00 -18.73883 -14.04198 -13.99099 -10.00408 -9.95087 -9.92934 -9.91935 -9.91801 -9.91566 -9.91311 -9.90824 -9.90380 -9.90310 -9.90069 -9.89956 -9.89478 -9.89291 -9.88221 -0.95077 -0.86364 -0.85310 -0.77216 -0.72599 -0.70458 -0.69499 -0.67373 -0.66753 -0.62865 -0.59763 -0.56579 -0.55789 -0.55094 -0.53579 -0.51236 -0.48355 -0.45741 -0.45406 -0.44314 -0.43879 -0.42482 -0.40730 -0.39581 -0.39185 -0.38040 -0.37769 -0.36504 -0.35910 -0.35428 -0.35258 -0.34840 -0.34133 -0.33691 -0.33141 -0.32837 -0.31082 -0.30999 -0.30079 -0.29964 -0.29040 -0.27108 -0.26544 -0.26211 -0.21886 -0.20473 -0.19350 -0.16434 -0.05114 -0.03226 -0.00331 0.03315 0.05815 0.08715 0.09300 0.09949 0.10369 0.10753 0.10971 0.11666 0.12257 0.12692 0.13454 0.13746 0.13772 0.14124 0.14174 0.14913 0.15245 0.15946 0.16377 0.16604 0.18324 0.18512 0.19073 0.19509 0.19836 0.21263 0.21384 0.21952 0.22960 0.23591 0.24043 0.24287 0.26228 0.27010 0.27464 0.27971 0.28187 0.28579 0.29406 0.29468 0.29749 0.31037 0.31297 0.31764 0.32509 0.33869 0.34286 0.34927 0.35271 0.35623 0.36203 0.36797 0.37244 0.37791 0.38175 0.38698 0.39106 0.39877 0.41062 0.41237 0.41858 0.42076 0.42514 0.43399 0.44979 0.45397 0.46838 0.47208 0.48919 0.50095 0.50657 0.51297 0.51805 0.52402 0.53568 0.55489 0.56615 0.58543 0.61179 0.62573 0.63495 0.64618 0.65976 0.66890 0.70371 0.72294 0.74087 0.76499 0.78606 0.82144 0.82912 0.84958 0.87664 0.87748 0.90353 0.91441 0.92438 0.92941 0.93870 0.96032 0.97911 0.99076 1.00128 1.01190 1.03011 1.04496 1.05481 1.06023 1.07118 1.07658 1.09973 1.10308 1.10963 1.14016 1.15914 1.16797 1.19145 1.19524 1.22051 1.23476 1.24609 1.27157 1.28615 1.34417 1.36858 1.39761 1.43528 1.46097 1.46928 1.51090 1.72607 1.75875 22.30757 22.43465 22.51243 22.55325 22.58458 22.60203 22.61131 22.62159 22.63329 22.66233 22.67619 22.68116 22.69877 22.70306 22.78595 31.51711 31.57222 41.56436 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.247560 0.003861 -0.468522 -0.117231 -0.243855 -0.495822 -0.490006 -0.496114 -0.440014 -0.453278 0.143497 0.316357 0.268235 -0.347796 -0.384654 -0.849102 -0.234014 -0.250404 0.242244 0.237278 0.213953 0.217474 0.268468 0.202836 0.245024 0.218426 0.226642 0.225773 0.228923 0.228893 0.339527 0.307405 0.227065 0.227100 0.229956 0.246178 0.226865 0.226394 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 O N N C C C C C C C C C C C C C C C -0.247560 0.003861 -0.128995 0.125012 -0.006576 -0.064395 -0.018702 -0.032664 0.012400 0.004537 0.143497 0.316357 0.268235 -0.040391 -0.157589 -0.145869 -0.007148 -0.024010 0.00000 -1.29031139e-01 1.16496930e+00 -3.87157002e-01 2.49004800e+02 -1.91842829e+00 1.72025064e+02 8.20613816e+00 -3.14316968e+00 1.13575483e+02 -8.7768 -0.0009 -0.0004 0.0004 4.2113 9.4756 30.3480 34.2595 66.5075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9860 32.6942 66.4734 73.6521 87.4796 158.1303 190.4294 192.9603 194.3760 220.5564 285.7172 291.5098 301.5185 355.9912 381.3104 400.6243 420.7203 445.2643 502.9678 526.1605 541.3153 550.8663 578.3088 606.8467 639.0133 644.9102 721.6077 730.5408 738.2172 766.6770 769.8350 800.2052 804.4105 817.7744 841.5337 859.7471 874.6912 881.2877 920.8464 948.0850 953.6214 964.1177 979.1288 990.4071 996.6869 1011.7336 1027.9407 1042.5640 1045.7700 1049.4616 1064.2974 1093.4549 1111.5982 1133.2877 1156.9991 1169.6520 1173.3931 1195.9469 1202.6141 1217.1876 1232.5229 1254.0533 1270.2564 1286.4094 1291.9219 1300.6194 1305.6741 1309.7921 1314.9861 1315.9945 1326.9397 1345.8999 1348.6627 1373.3112 1395.4978 1438.0287 1450.5910 1458.4075 1462.2610 1471.3178 1474.3558 1480.9425 1486.9961 1487.4179 1513.5402 1592.9835 1617.3678 1618.7399 2950.9965 2956.3163 2979.3311 2982.0563 2992.7060 2998.5604 3006.3080 3018.8523 3035.0176 3046.0393 3052.1818 3055.3974 3065.7164 3079.9848 3087.1979 3121.2143 3136.5129 3160.2820 3194.6172 3527.7842 3.5826 4.6992 4.3694 3.6829 3.3434 3.1560 3.9229 2.8060 1.0933 3.0702 3.2607 2.1130 5.8099 2.9925 2.3549 2.5897 2.9263 2.9708 4.6213 4.5569 3.1078 3.9225 6.7071 6.4607 2.7319 1.5533 3.9349 2.7617 4.3170 1.5066 2.7159 1.5521 2.9928 1.6751 3.5114 2.6582 2.9157 1.3048 4.0069 1.7701 1.3686 2.9619 1.5924 2.4039 1.3084 3.4106 2.7382 1.5268 2.1872 2.7331 2.6838 1.6478 1.8872 1.2987 1.6569 1.4736 1.0874 1.9010 1.5646 1.2322 1.4399 1.3802 2.1737 1.3719 1.5166 1.4822 1.2995 1.3976 1.3363 1.4288 1.2984 1.5167 1.4311 5.7465 1.2692 2.3733 1.8161 1.0823 1.0800 1.0843 1.0858 1.0461 1.0947 1.4073 2.0150 6.9103 6.8319 3.7609 1.0401 1.0819 1.0596 1.0603 1.0598 1.0615 1.0641 1.0978 1.1034 1.1057 1.1033 1.0877 1.1055 1.1031 1.0944 1.0872 1.0901 1.0985 1.0949 1.0755 0.0015 0.0030 0.0114 0.0118 0.0151 0.0465 0.0838 0.0616 0.0243 0.0880 0.1568 0.1058 0.3112 0.2234 0.2017 0.2449 0.3052 0.3470 0.6888 0.7433 0.5365 0.7013 1.3216 1.4018 0.6573 0.3806 1.2072 0.8684 1.3861 0.5218 0.9483 0.5856 1.1410 0.6600 1.4651 1.1576 1.3143 0.5971 2.0018 0.9374 0.7333 1.6221 0.8995 1.3893 0.7658 2.0569 1.7047 0.9778 1.4093 1.7735 1.7911 1.1608 1.3739 0.9827 1.3068 1.1878 0.8821 1.6020 1.3332 1.0756 1.2888 1.2788 2.0665 1.3376 1.4914 1.4772 1.3053 1.4126 1.3614 1.4579 1.3470 1.6187 1.5336 6.3855 1.4562 2.8916 2.2515 1.3564 1.3606 1.3829 1.3906 1.3518 1.4261 1.8345 2.7197 10.3317 10.5295 5.8062 5.3367 5.5710 5.5413 5.5555 5.5924 5.6235 5.6665 5.8947 5.9883 6.0444 6.0556 5.9827 6.1217 6.1655 6.1455 6.2402 6.3186 6.4641 6.5837 7.8863 0.8871 0.5097 1.3623 3.1009 0.2055 0.6335 2.3621 5.2099 0.6042 1.7303 2.0803 1.5405 10.6316 1.0481 0.1915 0.5270 0.1783 8.0428 3.0518 2.5961 5.5780 0.4604 5.3464 16.7561 12.1413 43.4046 3.8892 4.4710 30.5295 57.8252 39.1312 6.0156 4.8337 14.3554 3.8299 2.4345 3.0835 2.9053 52.1287 2.4806 3.5179 8.6423 3.7393 8.6244 2.3305 6.5668 4.2390 6.6991 10.1385 46.4742 4.9515 16.3548 2.2498 6.5072 24.6968 41.8859 0.0794 8.6505 27.1785 1.3973 8.1076 8.8594 45.4418 11.4850 42.5971 62.6770 1.9787 4.0314 1.3505 3.2714 1.5601 1.3967 1.3375 99.8610 23.4590 111.8970 99.6418 14.1008 2.9861 19.4360 7.5268 14.9641 7.7417 75.0783 304.2494 85.7058 41.8725 42.3236 32.2857 14.9900 40.9863 49.5478 32.2013 93.0142 68.4754 23.3514 10.2495 14.7701 7.2736 23.8301 61.4404 56.6803 18.4710 8.8946 19.5793 30.9636 9.0848 16.7270 8 7 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