Gaussian 09 GINC-KIMIK2022 CBGUSER 000246573 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11877.inp" -scrdir="/scratch/" chk=000246573.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246573 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 12 7 13 4 5 6 8 9 16 10 11 17 7 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 15 35 36 37 38 39 40 41 42 1.4238 1.4535 1.432 1.4554 1.4995 1.4959 1.489 1.5382 1.5355 1.13 1.5389 1.5379 1.1248 1.5418 1.1155 1.1082 1.1105 1.0945 1.097 1.0943 1.0978 1.0943 1.0952 1.0946 1.0939 1.097 1.0974 1.0933 1.0953 1.5188 1.1034 1.1049 1.5176 1.1035 1.1049 1.0945 1.097 1.099 1.0947 1.0975 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 7 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 18 1 1 1 2 2 6 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 14 14 33 2 2 2 15 15 35 12 12 12 37 37 38 13 13 13 40 40 41 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 5 6 6 8 9 16 9 16 16 10 11 17 11 17 17 7 18 19 18 19 19 2 6 20 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.4069 114.9721 116.6174 112.1965 114.2163 115.0623 109.2517 105.5567 110.6575 107.9784 107.9914 115.3668 108.2443 106.6484 110.2669 107.9516 108.0909 107.3792 110.4354 113.8605 108.025 110.9724 106.0548 109.1159 115.1151 101.9639 103.4838 112.5638 114.814 110.9355 111.8668 111.4204 107.4704 107.442 107.4878 110.6754 110.8213 112.3016 107.7089 107.3658 107.7752 110.856 112.3106 111.233 107.0663 107.5925 107.5513 110.6286 111.1118 112.1579 108.0761 106.861 107.8092 104.6676 106.9421 109.3225 112.416 112.6943 110.4421 104.4051 107.5892 108.7975 112.6916 112.8487 110.1563 111.5158 111.3566 110.7519 108.2899 108.195 106.5392 111.4893 111.1877 110.9034 108.3196 108.2063 106.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 13 13 13 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 7 7 7 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 6 20 14 33 34 1 6 20 15 35 36 8 9 16 8 9 16 10 11 17 10 11 17 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 20 1 2 20 1 2 20 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -54.9276 60.8584 -174.1739 154.1142 -86.4275 33.1574 -63.9324 173.0398 48.5001 168.0268 -72.0226 47.3018 62.8708 -62.2875 -178.1899 -71.5567 163.285 47.3825 -83.06 152.8885 36.7948 50.47 -73.5814 170.3248 -79.7043 162.739 43.5615 144.727 27.1703 -92.0071 -178.3606 -58.3679 61.9812 -53.937 66.0557 -173.5952 64.0576 -175.9497 -55.6006 -49.0235 -168.4528 70.9499 -176.6998 63.8709 -56.7264 65.3135 -54.1158 -174.7131 178.4649 -61.8124 58.7938 -58.5505 61.1723 -178.2215 59.3276 179.0504 -60.3434 -50.5601 -170.6089 68.645 -177.6149 62.3363 -58.4098 64.5928 -55.456 -176.2021 88.5962 -152.4357 -29.3708 -152.2878 -33.3197 89.7452 -36.4265 82.5416 -154.3936 172.2369 -66.675 51.6861 56.5273 177.6155 -64.0235 -69.0652 52.023 170.384 176.2846 -62.7249 55.6339 59.8245 -179.185 -60.8262 -65.7305 55.26 173.6188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9708 LenP2D= 31052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00236 0.00259 0.00288 0.00306 0.00402 0.00509 0.00577 0.00609 0.00866 0.00990 0.01092 0.01220 0.01461 0.01803 0.03682 0.03917 0.04692 0.04932 0.05042 0.05285 0.05355 0.05377 0.05424 0.05460 0.05470 0.05470 0.05525 0.05538 0.05546 0.05622 0.05644 0.05695 0.05703 0.05708 0.05721 0.05779 0.05865 0.05994 0.06126 0.06358 0.09249 0.09790 0.11071 0.11150 0.12908 0.13518 0.13548 0.15499 0.15581 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16025 0.16028 0.16045 0.16130 0.16148 0.16327 0.17395 0.18343 0.19156 0.19346 0.19826 0.20858 0.21582 0.21860 0.22095 0.24496 0.25486 0.25946 0.27159 0.28541 0.28736 0.28922 0.29319 0.29693 0.30521 0.30647 0.30755 0.31686 0.32068 0.32570 0.32867 0.33110 0.33145 0.33256 0.33297 0.33616 0.33739 0.33804 0.33844 0.33919 0.33962 0.33997 0.34006 0.34058 0.34103 0.34219 0.34262 0.34282 0.34294 0.34317 0.34336 0.34384 0.34434 0.34554 0.34960 0.37468 0.37777 0.39020 0.41540 0.44556 RFO step: Lambda=-5.84048395D-07. 1 2 3 0.00208960 0.00000270 0.00000000 0.00000192 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.77693 2.79986 2.75845 2.79553 2.82025 2.81879 2.78245 2.94325 2.92203 2.09023 2.94546 2.92595 2.09122 2.91860 2.08414 2.10873 2.09462 2.09103 2.09023 2.09127 2.08585 2.09001 2.09076 2.09098 2.09019 2.08564 2.08566 2.09125 2.09178 2.89003 2.09836 2.09282 2.88732 2.10061 2.09396 2.08963 2.08640 2.08644 2.08906 2.08635 2.08589 2.01192 1.98049 2.06152 2.01692 2.02416 2.00243 1.94798 1.82668 1.93341 1.88526 1.85810 2.01373 1.92898 1.84630 1.92562 1.87075 1.87047 1.97161 1.90142 1.98491 1.83807 1.90418 1.85414 1.93963 2.01760 1.79256 1.84975 1.94596 1.92056 1.92725 1.94256 1.94218 1.87823 1.88307 1.88818 1.92113 1.92256 1.95921 1.89645 1.89074 1.87200 1.92071 1.94458 1.94847 1.87335 1.88725 1.88690 1.92226 1.93726 1.94142 1.90046 1.88375 1.87705 1.86681 1.91581 1.90825 1.93091 1.94819 1.89372 1.87369 1.90115 1.91164 1.94213 1.94915 1.88563 1.92776 1.93081 1.93097 1.89452 1.89273 1.88587 1.92613 1.93010 1.93168 1.89303 1.89410 1.88768 -1.04067 1.06824 -3.12338 2.79737 -1.39018 0.68523 -1.13388 2.94426 0.85460 3.12772 -1.05057 1.00834 1.08704 -1.13042 -3.13323 -1.42116 2.64457 0.64176 -1.63770 2.44591 0.42687 0.86793 -1.33165 2.93250 -1.34312 2.90396 0.83965 2.41806 0.38195 -1.68235 2.97590 -1.22236 0.88515 -1.08239 1.00253 3.11004 0.94634 3.03127 -1.14441 -0.90642 -2.99729 1.20111 3.12239 1.03151 -1.05326 1.07691 -1.01397 -3.09874 3.05770 -1.14965 0.96197 -1.02419 1.05164 -3.11992 1.00680 3.08263 -1.08893 -0.97558 -3.08164 1.11224 3.05947 0.95341 -1.13590 1.02830 -1.07775 3.11612 1.32332 -2.80302 -0.69681 -2.88660 -0.72976 1.37645 -0.90257 1.25427 -2.92271 3.10987 -1.07530 1.01399 1.02394 3.12196 -1.07194 -1.08672 1.01130 3.10058 3.13282 -1.05574 1.03582 1.05406 -3.13450 -1.04294 -1.05470 1.03994 3.13149 0.00010 0.00004 0.00009 0.00006 0.00004 -0.00004 0.00021 0.00006 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00008 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00012 -0.00012 0.00015 -0.00006 0.00002 0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00009 -0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00010 0.00001 0.00001 0.00001 -0.00009 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00011 -0.00004 -0.00002 -0.00004 -0.00004 0.00004 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00007 0.00002 0.00001 0.00001 0.00001 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0.00056 0.00039 0.00053 0.00058 0.00010 0.00024 0.00028 -0.00039 -0.00008 -0.00032 -0.00122 -0.00092 -0.00116 -0.00078 -0.00047 -0.00071 -0.00131 -0.00124 -0.00108 -0.00124 -0.00117 -0.00101 -0.00124 -0.00117 -0.00101 0.00081 0.00067 0.00083 0.00059 0.00045 0.00061 0.00071 0.00057 0.00072 0.00012 0.00001 0.00021 0.00009 0.00027 0.00006 0.00081 0.00020 0.00000 -0.00003 0.00005 0.00017 0.00000 -0.00011 0.00009 -0.00033 -0.00010 0.00003 0.00003 -0.00012 -0.00010 -0.00007 -0.00005 -0.00008 -0.00002 -0.00017 -0.00010 -0.00008 -0.00009 0.00009 0.00001 -0.00006 -0.00003 0.00002 -0.00010 0.00000 -0.00012 -0.00003 0.00004 -0.00007 -0.00008 -0.00002 0.00039 -0.00089 -0.00023 -0.00051 0.00041 -0.00014 0.00016 -0.00048 0.00011 -0.00004 0.00016 -0.00014 0.00003 0.00000 0.00027 -0.00035 -0.00018 -0.00071 0.00013 -0.00034 0.00082 0.00024 -0.00006 0.00039 0.00024 0.00014 0.00001 -0.00075 -0.00016 0.00012 0.00027 -0.00001 -0.00017 -0.00007 0.00010 -0.00019 0.00006 -0.00012 0.00034 -0.00020 0.00031 -0.00016 0.00007 -0.00009 -0.00008 -0.00005 -0.00017 -0.00029 0.00020 0.00009 0.00017 0.00000 0.00043 -0.00032 0.00004 -0.00023 -0.00021 0.00028 0.00020 0.00005 -0.00015 -0.00004 -0.00008 0.00003 -0.00006 0.00026 -0.00024 0.00000 -0.00008 0.00012 -0.00001 -0.00006 0.00000 -0.00003 -0.00003 0.00013 -0.00017 0.00026 -0.00029 -0.00223 -0.00243 -0.00226 0.00057 0.00002 0.00084 0.00148 0.00157 0.00154 -0.00087 -0.00043 -0.00041 0.00182 0.00226 0.00228 0.00043 0.00042 0.00088 -0.00217 -0.00218 -0.00172 -0.00154 -0.00056 -0.00046 0.00123 0.00221 0.00231 -0.00037 -0.00041 -0.00023 -0.00064 -0.00068 -0.00050 -0.00088 -0.00092 -0.00075 0.00163 0.00183 0.00217 0.00159 0.00179 0.00213 0.00173 0.00193 0.00227 0.00066 0.00064 0.00051 0.00060 0.00059 0.00045 0.00033 0.00032 0.00018 -0.00029 -0.00010 -0.00005 -0.00039 -0.00021 -0.00015 -0.00051 -0.00032 -0.00027 -0.00012 0.00017 -0.00015 -0.00129 -0.00100 -0.00132 -0.00081 -0.00052 -0.00084 -0.00208 -0.00195 -0.00179 -0.00182 -0.00169 -0.00153 -0.00188 -0.00175 -0.00159 0.00023 0.00015 0.00027 0.00007 -0.00001 0.00011 0.00012 0.00004 0.00016 2.77705 2.79988 2.75866 2.79563 2.82052 2.81884 2.78326 2.94345 2.92203 2.09020 2.94551 2.92612 2.09123 2.91848 2.08424 2.10841 2.09452 2.09106 2.09026 2.09115 2.08575 2.08994 2.09072 2.09089 2.09017 2.08547 2.08556 2.09117 2.09169 2.89012 2.09837 2.09276 2.88729 2.10063 2.09386 2.08963 2.08628 2.08641 2.08910 2.08627 2.08581 2.01191 1.98088 2.06063 2.01669 2.02365 2.00284 1.94784 1.82684 1.93293 1.88537 1.85807 2.01389 1.92884 1.84634 1.92562 1.87102 1.87012 1.97144 1.90071 1.98504 1.83773 1.90500 1.85437 1.93957 2.01799 1.79280 1.84989 1.94596 1.91981 1.92709 1.94268 1.94246 1.87822 1.88291 1.88810 1.92123 1.92237 1.95927 1.89633 1.89109 1.87180 1.92102 1.94442 1.94853 1.87326 1.88716 1.88685 1.92210 1.93697 1.94163 1.90055 1.88392 1.87705 1.86724 1.91548 1.90829 1.93068 1.94798 1.89400 1.87389 1.90120 1.91149 1.94209 1.94907 1.88565 1.92770 1.93107 1.93073 1.89452 1.89265 1.88599 1.92612 1.93003 1.93168 1.89300 1.89407 1.88781 -1.04084 1.06850 -3.12367 2.79514 -1.39261 0.68297 -1.13331 2.94428 0.85544 3.12919 -1.04900 1.00989 1.08617 -1.13085 -3.13363 -1.41934 2.64683 0.64405 -1.63727 2.44633 0.42775 0.86576 -1.33383 2.93077 -1.34466 2.90339 0.83919 2.41929 0.38416 -1.68004 2.97553 -1.22277 0.88492 -1.08303 1.00185 3.10954 0.94546 3.03035 -1.14515 -0.90479 -2.99546 1.20329 3.12397 1.03330 -1.05113 1.07864 -1.01204 -3.09647 3.05836 -1.14900 0.96248 -1.02359 1.05223 -3.11947 1.00713 3.08295 -1.08875 -0.97587 -3.08174 1.11219 3.05908 0.95320 -1.13605 1.02779 -1.07808 3.11585 1.32320 -2.80285 -0.69696 -2.88789 -0.73076 1.37513 -0.90339 1.25375 -2.92355 3.10779 -1.07725 1.01220 1.02212 3.12026 -1.07347 -1.08860 1.00955 3.09900 3.13304 -1.05559 1.03609 1.05412 -3.13451 -1.04283 -1.05458 1.03998 3.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000036 0.009501 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.948984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 12 7 13 4 5 6 8 9 16 10 11 17 7 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 15 35 36 37 38 39 40 41 42 1.4695 1.4816 1.4597 1.4793 1.4924 1.4916 1.4724 1.5575 1.5463 1.1061 1.5587 1.5483 1.1066 1.5445 1.1029 1.1159 1.1084 1.1065 1.1061 1.1067 1.1038 1.106 1.1064 1.1065 1.1061 1.1037 1.1037 1.1066 1.1069 1.5293 1.1104 1.1075 1.5279 1.1116 1.1081 1.1058 1.1041 1.1041 1.1055 1.104 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 7 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 18 1 1 1 2 2 6 4 4 4 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 14 14 33 2 2 2 15 15 35 12 12 12 37 37 38 13 13 13 40 40 41 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 5 6 6 8 9 16 9 16 16 10 11 17 11 17 17 7 18 19 18 19 19 2 6 20 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.2748 113.4738 118.1163 115.561 115.9757 114.7307 111.611 104.6611 110.776 108.0172 106.4615 115.378 110.5222 105.7854 110.3299 107.186 107.1699 112.9651 108.9431 113.7271 105.3136 109.1017 106.2342 111.1325 115.5999 102.706 105.9827 111.495 110.0399 110.4234 111.3007 111.2788 107.6149 107.8922 108.1846 110.0728 110.1548 112.2546 108.6584 108.3316 107.2577 110.0486 111.4164 111.6389 107.3352 108.1313 108.1114 110.1376 110.9967 111.2354 108.8885 107.9309 107.5468 106.9605 109.7676 109.3344 110.633 111.6229 108.5024 107.3547 108.9279 109.5289 111.2759 111.678 108.0385 110.4524 110.6273 110.6361 108.5478 108.4452 108.0523 110.3591 110.5864 110.6771 108.4624 108.5239 108.1562 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 7 7 7 13 13 13 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 12 12 12 7 7 7 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 6 20 14 33 34 1 6 20 15 35 36 8 9 16 8 9 16 10 11 17 10 11 17 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 20 1 2 20 1 2 20 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -59.626 61.2059 -178.9567 160.2773 -79.6513 39.2608 -64.9667 168.6936 48.965 179.205 -60.1934 57.7738 62.2828 -64.7684 -179.5207 -81.4263 151.5225 36.7702 -93.8332 140.1405 24.4579 49.7285 -76.2979 168.0196 -76.9552 166.3845 48.1086 138.5447 21.8844 -96.3915 170.5066 -70.0361 50.7155 -62.0167 57.4407 178.1923 54.2215 173.6788 -65.5696 -51.934 -171.7324 68.8188 178.8996 59.1012 -60.3476 61.7023 -58.096 -177.5449 175.1935 -65.8699 55.1168 -58.6819 60.2547 -178.7585 57.6853 176.6219 -62.3914 -55.8967 -176.5649 63.7265 175.2946 54.6264 -65.0822 58.9174 -61.7508 178.5406 75.8207 -160.6012 -39.9245 -165.3902 -41.8121 78.8646 -51.7136 71.8645 -167.4588 178.1824 -61.61 58.0975 58.6673 178.8749 -61.4177 -62.2646 57.943 177.6504 179.4971 -60.4893 59.348 60.393 -179.5934 -59.7561 -60.4297 59.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326649 0.000000 3.210023 3.584883 0.000000 3.223292 4.451020 1.499515 0.000000 4.661841 4.604379 1.495857 2.548734 0.000000 2.503608 2.336156 1.488950 2.480418 2.506337 0.000000 1.423805 1.432017 2.442483 3.113316 3.724696 1.541849 0.000000 4.031601 5.260478 2.562936 1.538179 3.160715 3.160726 4.099223 0.000000 4.376527 5.649351 2.474804 1.535499 3.041005 3.798187 4.260140 2.527885 0.000000 5.365251 5.146426 2.564767 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1.791817 1.781382 0.000000 6.522151 6.152291 3.511558 4.375216 2.199153 4.079279 5.534492 4.295638 4.986775 1.106498 2.783842 6.918021 7.505275 8.360966 8.266998 5.313593 2.480600 3.731062 4.297160 5.724994 5.341459 3.702161 4.272857 5.441634 5.903377 4.490824 0.000000 5.357902 4.624481 2.917457 4.037006 2.216279 2.820736 4.272531 4.094705 5.091363 1.106082 2.817305 5.630370 6.029185 7.140725 6.655727 4.694776 3.097324 2.274886 2.914961 4.685100 5.188878 3.942593 3.722684 5.455997 6.015515 4.977662 1.782440 0.000000 5.513193 5.531874 2.841320 3.314249 2.217262 3.286074 4.817065 2.813444 4.287977 1.103672 3.522312 5.623891 6.970724 7.011349 7.796482 4.162226 2.533984 3.335257 3.118605 5.271053 3.843291 2.375533 2.571393 4.974373 5.029261 4.044180 1.789553 1.788990 0.000000 5.131608 4.982689 2.722240 3.812479 2.189095 3.552351 4.091682 4.964939 3.774927 3.511243 1.103682 6.261994 5.808178 7.482343 6.919263 4.420536 2.478993 3.380905 4.559300 3.506307 5.857982 4.906621 5.375617 3.362583 4.861524 3.635482 3.776428 3.847815 4.372479 0.000000 6.321798 5.818338 3.462715 4.634576 2.202261 4.177463 5.151978 5.339444 4.797376 2.763590 1.106644 7.209133 6.850749 8.580774 7.730190 5.451452 2.512218 3.701667 4.960125 4.850388 6.353447 4.984972 5.598326 4.723319 5.881501 4.358334 2.537716 3.105356 3.787813 1.798211 0.000000 5.035990 4.137300 2.802104 4.255648 2.205494 2.940862 3.695148 5.165418 4.810130 2.852034 1.106923 5.945191 5.132765 7.342132 5.950292 4.777959 3.089255 2.248173 3.842366 3.448833 6.200677 5.167383 5.205723 4.611216 5.900515 4.776113 3.204519 2.671935 3.865387 1.787633 1.785653 0.000000 2.130973 3.585758 3.606448 3.195235 4.936803 2.973204 2.920955 3.325445 4.520556 5.258123 5.984881 1.110406 4.518909 2.183735 5.512151 2.418717 5.428964 3.929740 2.352872 3.824383 3.473158 4.384320 2.839284 4.878412 4.672046 5.374709 6.353738 5.192156 4.891077 6.183441 6.965858 5.901896 0.000000 2.123255 2.498757 4.349646 4.472446 5.629824 3.188772 2.614675 4.867277 5.806072 5.894439 6.337478 1.107470 3.196142 2.193994 3.906664 3.706941 6.371446 3.811418 2.700305 3.625520 5.202380 5.844268 4.269043 5.918144 6.132683 6.661275 6.990300 5.505744 5.760545 6.556886 7.351445 5.941347 1.799999 0.000000 3.376886 2.119173 4.941883 5.787453 5.883500 4.024099 2.713236 7.002909 6.536228 6.689795 5.535774 4.356430 1.111595 5.091224 2.191506 5.264583 6.726257 3.981342 4.674539 2.448469 7.625902 7.726331 6.837141 5.974961 7.217774 7.274554 7.540724 6.217690 7.218214 5.337152 6.514856 4.836514 5.209571 4.124770 0.000000 2.613135 2.124187 5.206422 5.688278 6.429852 4.150002 2.702348 6.710623 6.601635 7.128992 6.495202 3.159988 1.108074 3.569964 2.193876 4.904441 7.224416 4.447711 4.438736 2.945700 7.142325 7.611702 6.433704 6.206768 7.069589 7.499705 8.120889 6.685273 7.402396 6.373821 7.552069 5.910826 4.199170 2.896269 1.796189 0.000000 3.395561 4.869349 5.979343 5.466686 7.386714 5.245533 4.620659 5.621695 6.523266 7.762495 8.302649 2.177955 5.159865 1.105783 5.909722 4.480589 7.859362 6.108987 4.709407 5.397560 5.431632 6.713650 5.198254 6.721779 6.407402 7.509925 8.862980 7.609450 7.389005 8.365449 9.337982 8.120800 2.521098 2.557489 5.988346 4.387244 0.000000 2.684852 4.088557 5.816413 5.542616 7.278926 5.029467 3.933584 6.163175 6.445853 7.910128 7.899127 2.178887 3.934047 1.104078 4.806643 4.479936 7.820956 5.812599 4.845942 4.472967 6.139800 7.249029 5.893920 6.344841 6.463484 7.497178 9.003196 7.704767 7.777856 7.794608 8.990704 7.625561 3.103048 2.531891 4.635866 2.964853 1.794004 0.000000 2.655928 4.803019 5.258881 4.556037 6.733866 4.874399 4.110387 5.035365 5.290833 7.435276 7.586778 2.179013 5.033151 1.104097 6.156470 3.468846 7.051337 5.868675 4.653908 4.591777 4.771480 6.131892 4.965475 5.350709 5.077187 6.357227 8.504606 7.471860 7.153343 7.444176 8.647342 7.562332 2.540676 3.109049 5.579653 4.211498 1.792864 1.787042 0.000000 5.015955 3.396299 7.011385 7.821872 7.940876 5.784846 4.610851 8.790555 8.793379 8.415923 7.674921 5.379269 2.175281 5.844645 1.105483 7.199761 8.890939 5.620241 6.067823 4.780064 9.369534 9.584612 8.372220 8.356061 9.402660 9.567547 9.287039 7.712309 8.852766 7.669797 8.585047 6.811163 6.347437 4.725710 2.539594 2.544008 6.433370 5.145105 6.636386 0.000000 4.429856 2.679818 6.347891 7.101753 7.294715 4.952904 4.049958 7.807836 8.303188 7.512552 7.315232 4.374285 2.177083 5.020978 1.104047 6.502531 8.283705 4.823857 4.938788 4.620503 8.386444 8.612785 7.214863 8.086055 8.887103 9.058753 8.441562 6.745275 7.793824 7.522183 8.227460 6.470110 5.218366 3.476260 3.108404 2.541354 5.413822 4.551839 5.973068 1.792774 0.000000 4.913366 2.671684 6.128123 7.175592 6.814344 4.842728 4.052671 8.053471 8.246299 7.092837 6.477055 5.295950 2.178047 6.188224 1.103805 6.772068 7.849146 4.393757 5.145096 4.317979 8.794488 8.707708 7.569342 7.905583 8.999838 8.868596 7.881455 6.278181 7.613581 6.665772 7.286181 5.505559 6.053142 4.542972 2.539474 3.109374 6.768462 5.774522 6.998084 1.793271 1.787958 0.000000 0.6900435 0.3498437 0.2681569 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= 200 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 9677 LenP2D= 30800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.43D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -677.309108099572 -677.438775838883 -0.129667739311 -677.707029360835 -0.268253521953 -677.710524527962 -0.003495167127 -677.714789438588 -0.004264910626 -677.714862539087 -0.000073100500 -677.714868850539 -0.000006311452 -677.714937756344 -0.000068905805 -677.714937877939 -0.000000121594 -677.714938052967 -0.000000175029 -677.714938115688 -0.000000062721 -677.714938118499 -0.000000002811 -677.714938118645 -0.000000000145 -677.714938118664 -0.000000000020 -677.714938118655 0.000000000010 -677.714938119 15 6.747969234173e+02 -3.888718147978e+03 1.381372357131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51302622e-01 3.07776453e-01 2.26983470e-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 35 36 37 38 39 40 41 42 8 8 7 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 1 1 1 1 1 1 1 -0.002599893 -0.013998324 0.022394102 0.000854582 0.004968614 -0.016245363 0.000380525 0.012444433 0.000004920 -0.007499834 -0.010357097 0.002204990 0.002783065 -0.007672992 0.005113592 0.010527203 -0.017051023 -0.002022077 0.002511834 0.006547790 -0.012454067 0.001089524 0.003447666 0.001827758 -0.002890896 -0.003935717 0.001811364 0.003429244 0.005352097 0.002806759 0.002318439 -0.004942557 0.001988819 0.000792757 0.001215037 0.002019250 -0.001186167 0.002972729 -0.001736302 -0.003109445 0.002566225 0.004064661 -0.005037467 -0.001442015 -0.003600798 0.012218260 0.001657341 -0.005289543 -0.009097499 0.002317170 -0.007317368 -0.001060960 -0.003406366 0.009218681 -0.002038450 0.001850566 0.001570078 0.007147288 0.003503811 -0.004712087 -0.000584389 0.000220374 0.007720319 0.003869835 -0.000616396 0.002088525 -0.005170245 0.005707986 -0.002789390 -0.002199573 -0.003651785 -0.001976482 0.000058752 0.001629311 0.007311454 0.006573563 0.002609862 -0.000188396 0.006780464 -0.000664511 -0.004230059 -0.006206954 0.001198779 -0.004791040 0.001094339 0.002796041 -0.001053161 -0.000314208 -0.003546485 0.003072841 0.007266479 0.000822553 -0.004807776 -0.004243166 0.003522872 -0.004333968 -0.002000334 0.007828178 0.001473980 -0.000605875 0.003397699 0.000383905 -0.003205394 -0.005857838 -0.000174444 -0.003339444 -0.003310381 0.000248505 -0.003171545 0.006618092 0.001577801 -0.003010659 -0.002258126 -0.003767877 0.003220136 -0.000149643 0.002624191 -0.006005058 -0.003999882 -0.000863783 -0.001224247 0.003452838 0.003476660 0.002885414 -0.001786926 -0.002649171 0.022394102 0.005388350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -677.729502438974 -677.729583528123 -0.000081089149 -677.729704087634 -0.000120559511 -677.729703847129 0.000000240505 -677.729704663576 -0.000000816447 -677.729704686103 -0.000000022527 -677.729704698026 -0.000000011923 -677.729704698088 -0.000000000062 -677.729704698140 -0.000000000052 -677.729704698131 0.000000000008 -677.729704698 10 6.741771900681e+02 -3.854454249954e+03 1.364633342257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85935 0.94524 0.91223 1.25043 1.07625 1.08027 0.42628 0.28736 0.29532 1.13240 0.85935 0.94271 0.92227 1.05322 1.18295 1.17426 0.24698 0.39251 0.37730 1.15926 0.83109 0.81322 0.74492 0.89653 1.24817 0.89783 0.06451 0.44083 0.03950 1.17440 0.81412 0.73322 0.54979 0.94111 0.85815 0.77620 0.13666 0.03062 0.03139 1.17441 0.81417 0.73418 0.53842 0.82679 0.86630 0.87764 0.09997 0.03687 0.05889 1.17428 0.81415 0.72940 0.65210 0.82491 0.90215 0.92348 0.04139 0.16099 0.19458 1.17464 0.81387 0.76786 0.51062 0.81017 0.96558 0.68240 0.04290 0.18362 0.06460 1.17428 0.81431 0.72566 0.68488 0.90797 0.88061 0.91054 0.22744 0.15399 0.22532 1.17427 0.81427 0.72622 0.69019 0.89991 0.89784 0.90425 0.19550 0.19268 0.20504 1.17427 0.81428 0.72514 0.69817 0.91252 0.87997 0.90968 0.20661 0.15909 0.22200 1.17428 0.81426 0.72684 0.68799 0.91222 0.89267 0.89330 0.21611 0.18799 0.18240 1.17441 0.81424 0.74426 0.60290 0.90285 0.75056 0.92909 0.12889 0.07656 0.11667 1.17443 0.81422 0.74658 0.59591 0.79523 0.83919 0.94246 0.06098 0.11683 0.11617 1.17424 0.81433 0.72664 0.68237 0.89933 0.92071 0.89269 0.18744 0.21237 0.17222 1.17423 0.81435 0.72682 0.67886 0.90213 0.91893 0.89415 0.18622 0.21121 0.17582 0.51686 0.23579 0.52055 0.28437 0.51283 0.26238 0.51464 0.26782 0.51473 0.26293 0.50977 0.27988 0.51191 0.27956 0.51173 0.27823 0.50953 0.25867 0.51031 0.28258 0.51239 0.29055 0.50991 0.27844 0.51182 0.27926 0.51368 0.25035 0.51030 0.26110 0.51026 0.28989 0.51142 0.28194 0.51747 0.28464 0.51281 0.26401 0.51560 0.29229 0.51439 0.27324 0.50818 0.28861 0.50941 0.26957 0.50892 0.26476 0.50833 0.28747 0.50909 0.26690 0.50911 0.26449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N 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 H H H H H H H -0.265124 -0.283940 -0.135852 -0.045653 -0.027639 -0.417425 -0.016248 -0.704988 -0.700173 -0.701714 -0.688068 -0.240423 -0.202013 -0.682341 -0.682719 0.247349 0.195077 0.224790 0.217537 0.222340 0.210351 0.208532 0.210042 0.231800 0.207108 0.197068 0.211643 0.208915 0.235965 0.228595 0.199850 0.206641 0.197884 0.223182 0.192118 0.212374 0.203214 0.221013 0.226318 0.204199 0.224009 0.226404 0.00000 -1.40935944e-01 2.29609493e-01 8.45587593e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3582 0.5836 0.0215 0.6851 -89.2539 -95.8737 -96.3841 0.9602 0.3380 4.1308 4.5833 -2.0365 -2.5468 0.9602 0.3380 4.1308 -31.8559 -7.9028 13.6456 -15.7768 -5.4533 -5.1783 -7.5305 -1.0464 0.2270 -10.2164 -3544.5181 -654.1845 -1728.7012 -93.4811 -112.3424 -123.2255 -160.2168 -119.3265 -157.0794 -722.5172 -899.7527 -409.9100 -27.8396 -34.0663 -34.2674 0 -677.7297047 4.199E-9 4.486E-5 3.4075866,-1.5140829,-1.8935037,0.7138893,0.2512817,3.0711301 C01 [X(C12H27N1O2)] -0.1409359 0.2296095 0.0084559 @ 0.000002650 -0.000001129 0.000041187 -0.000036932 -0.000017963 0.000029299 0.000078011 -0.000208937 -0.000010301 -0.000029618 0.000015201 -0.000038833 -0.000007740 0.000100271 0.000103274 -0.000229726 0.000190990 0.000034698 0.000087542 0.000012482 -0.000037324 0.000021338 0.000031689 0.000003266 0.000043806 -0.000030252 -0.000033110 0.000033155 0.000018225 0.000014204 -0.000012493 -0.000081811 -0.000047126 -0.000025395 0.000018888 -0.000032069 -0.000051922 0.000000876 -0.000045957 -0.000072351 0.000001013 -0.000012336 0.000009296 0.000005463 -0.000015886 0.000038762 -0.000006878 0.000027540 -0.000002987 -0.000021476 -0.000006661 0.000051387 -0.000058415 -0.000023287 0.000050784 -0.000061961 -0.000057284 0.000045185 0.000045667 -0.000034173 -0.000009998 0.000015366 0.000004885 0.000017110 0.000016952 -0.000007771 0.000026583 -0.000007982 0.000016566 -0.000005276 0.000034882 0.000030495 -0.000003681 0.000008034 -0.000012232 -0.000009249 0.000022165 0.000041518 -0.000026776 0.000026527 0.000002445 -0.000005568 -0.000011389 0.000000075 0.000000172 -0.000039251 -0.000031511 0.000008712 0.000030418 0.000009029 -0.000015932 0.000013213 0.000019413 0.000024195 -0.000017211 0.000015090 0.000002013 -0.000016877 0.000033535 -0.000009879 -0.000034134 0.000020011 0.000000067 -0.000009496 -0.000000022 0.000009827 0.000018061 -0.000024871 0.000005790 0.000009433 0.000008567 0.000011574 0.000041613 0.000013043 0.000004552 0.000013481 -0.000015953 -0.000014186 -0.000012323 -0.000007619 0.000006479 -0.000032116 0.000004222 -0.000009279 -0.000021310 0.000021964 190.13389999999993 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246573 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12617.inp" -scrdir="/scratch/" chk=000246573-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 000246573 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000360 0.000085 0.076810 0.024576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.9140429954 204 468 204 61 61 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415949 0.000000 3.209031 3.708211 0.000000 3.234904 4.568290 1.492410 0.000000 4.662254 4.713919 1.491639 2.559388 0.000000 2.550688 2.399503 1.472407 2.508294 2.513340 0.000000 1.469486 1.459708 2.515527 3.219195 3.757991 1.544457 0.000000 4.225293 5.464785 2.568651 1.557501 3.178986 3.306033 4.307097 0.000000 4.221580 5.715276 2.513581 1.546271 3.135202 3.803013 4.280844 2.554467 0.000000 5.467343 5.184085 2.578245 3.487169 1.558669 3.031661 4.529465 3.463818 4.345024 0.000000 5.227538 4.817712 2.498338 3.776382 1.548346 3.181881 4.068482 4.670903 4.072919 2.550244 0.000000 1.481624 2.951653 3.945470 3.763019 5.351567 3.099521 2.492744 4.236273 4.982432 5.814717 6.164299 0.000000 2.965793 1.479333 4.903083 5.661429 5.949065 3.757483 2.457534 6.700844 6.621338 6.573381 5.846287 3.616575 0.000000 2.419933 4.147033 5.249634 4.801402 6.708264 4.566850 3.754201 5.237307 5.777913 7.262984 7.514411 1.529339 4.373670 0.000000 4.319931 2.423084 6.098141 6.957527 6.998128 4.802716 3.762603 7.851112 8.024706 7.383000 6.819883 4.630568 1.527903 5.328852 0.000000 2.331108 4.111606 2.070352 1.106100 3.437829 2.535573 2.745919 2.171398 2.140964 4.340789 4.484137 2.851759 5.055396 3.751541 6.398854 0.000000 5.241455 5.657184 2.085114 2.558274 1.106628 3.403762 4.549648 3.053643 2.641896 2.161802 2.152589 5.941199 6.839223 7.183647 7.978719 3.598843 0.000000 3.423470 2.425425 2.106810 3.428299 2.541522 1.102880 2.121652 4.140775 4.603224 2.803213 2.807930 3.969860 3.793256 5.459389 4.602445 3.605583 3.608917 0.000000 2.758860 2.739199 2.176112 2.756909 3.126669 1.115893 2.181410 3.044152 4.254617 3.197437 4.065153 2.726454 4.161584 4.237439 5.037050 2.697651 3.938670 1.774733 0.000000 2.025958 2.131919 2.645920 3.410467 3.764448 2.187971 1.108427 4.755845 4.104279 4.827573 3.756011 3.371089 2.663637 4.418838 4.086387 3.029902 4.459676 2.587798 3.095394 0.000000 4.566641 6.155228 3.504297 2.202951 4.220668 4.192714 4.963723 1.106524 2.822975 4.554816 5.676994 4.431742 7.288560 5.142913 8.480040 2.476074 3.969646 5.119841 3.864022 5.404966 0.000000 5.191321 6.205325 2.936134 2.213796 3.005482 3.886117 5.073246 1.106101 2.799559 3.098786 4.524943 5.285665 7.497110 6.337258 8.616041 3.101575 2.624389 4.524683 3.716142 5.428076 1.785669 0.000000 4.114071 5.067434 2.793748 2.213937 3.434229 3.040971 4.135877 1.106654 3.524453 3.341282 4.914822 3.830834 6.386624 4.949660 7.383729 2.562859 3.610585 3.808668 2.434642 4.810046 1.789275 1.792250 0.000000 4.070561 5.503763 2.711201 2.186516 3.392097 3.905881 4.068787 3.514638 1.103785 4.816368 3.931976 5.107064 6.220843 5.845027 7.677989 2.483636 3.038792 4.633696 4.579709 3.621700 3.824320 3.821158 4.371388 0.000000 4.590979 6.406409 3.462649 2.189211 4.174215 4.613172 4.962008 2.791993 1.105984 5.255612 5.177252 5.190254 7.242248 5.734612 8.672407 2.461745 3.631088 5.516397 4.903998 4.850293 2.606937 3.123801 3.818657 1.795174 0.000000 5.183119 6.415886 2.876095 2.216044 2.941824 4.314289 5.036797 2.834211 1.106384 4.069484 3.862148 5.915242 7.406648 6.806100 8.759176 3.088150 2.107800 4.943206 4.774938 4.835286 3.209253 2.627560 3.845551 1.791817 1.781382 0.000000 6.522151 6.152291 3.511558 4.375216 2.199153 4.079279 5.534492 4.295638 4.986775 1.106498 2.783842 6.918021 7.505275 8.360966 8.266998 5.313592 2.480599 3.731062 4.297160 5.724994 5.341459 3.702161 4.272857 5.441634 5.903377 4.490823 0.000000 5.357902 4.624481 2.917457 4.037006 2.216279 2.820736 4.272532 4.094705 5.091363 1.106081 2.817305 5.630370 6.029186 7.140725 6.655727 4.694776 3.097324 2.274887 2.914962 4.685100 5.188878 3.942593 3.722684 5.455997 6.015514 4.977662 1.782439 0.000000 5.513193 5.531874 2.841320 3.314249 2.217262 3.286074 4.817065 2.813444 4.287977 1.103672 3.522313 5.623891 6.970724 7.011349 7.796482 4.162226 2.533984 3.335257 3.118605 5.271054 3.843291 2.375533 2.571393 4.974373 5.029261 4.044180 1.789553 1.788990 0.000000 5.131607 4.982689 2.722240 3.812478 2.189095 3.552350 4.091682 4.964938 3.774927 3.511244 1.103682 6.261994 5.808177 7.482342 6.919262 4.420536 2.478994 3.380905 4.559300 3.506307 5.857981 4.906621 5.375616 3.362583 4.861523 3.635481 3.776428 3.847816 4.372479 0.000000 6.321798 5.818338 3.462716 4.634576 2.202261 4.177463 5.151978 5.339444 4.797376 2.763590 1.106644 7.209133 6.850749 8.580774 7.730189 5.451452 2.512218 3.701667 4.960124 4.850388 6.353447 4.984972 5.598326 4.723318 5.881501 4.358334 2.537715 3.105356 3.787813 1.798212 0.000000 5.035989 4.137300 2.802105 4.255648 2.205494 2.940862 3.695148 5.165418 4.810130 2.852034 1.106923 5.945190 5.132765 7.342131 5.950291 4.777958 3.089255 2.248172 3.842366 3.448833 6.200677 5.167384 5.205723 4.611216 5.900515 4.776114 3.204519 2.671936 3.865388 1.787634 1.785653 0.000000 2.130973 3.585758 3.606447 3.195234 4.936802 2.973204 2.920955 3.325445 4.520555 5.258123 5.984881 1.110407 4.518909 2.183735 5.512151 2.418716 5.428964 3.929740 2.352872 3.824383 3.473157 4.384319 2.839283 4.878411 4.672045 5.374709 6.353738 5.192156 4.891078 6.183440 6.965858 5.901896 0.000000 2.123255 2.498758 4.349646 4.472446 5.629824 3.188773 2.614675 4.867277 5.806071 5.894439 6.337478 1.107470 3.196142 2.193993 3.906665 3.706940 6.371446 3.811418 2.700305 3.625521 5.202380 5.844268 4.269042 5.918144 6.132682 6.661275 6.990300 5.505744 5.760545 6.556885 7.351445 5.941347 1.799999 0.000000 3.376886 2.119173 4.941883 5.787454 5.883500 4.024099 2.713236 7.002909 6.536228 6.689795 5.535773 4.356430 1.111594 5.091223 2.191505 5.264582 6.726258 3.981342 4.674538 2.448468 7.625902 7.726332 6.837141 5.974961 7.217774 7.274555 7.540724 6.217691 7.218214 5.337151 6.514856 4.836514 5.209571 4.124770 0.000000 2.613136 2.124187 5.206422 5.688279 6.429852 4.150002 2.702348 6.710623 6.601635 7.128992 6.495202 3.159987 1.108074 3.569964 2.193876 4.904440 7.224417 4.447711 4.438735 2.945700 7.142325 7.611702 6.433704 6.206768 7.069590 7.499705 8.120889 6.685274 7.402396 6.373821 7.552069 5.910826 4.199171 2.896269 1.796188 0.000000 3.395561 4.869350 5.979343 5.466686 7.386714 5.245534 4.620659 5.621695 6.523266 7.762495 8.302649 2.177956 5.159866 1.105783 5.909723 4.480589 7.859362 6.108988 4.709407 5.397561 5.431632 6.713650 5.198254 6.721779 6.407402 7.509926 8.862981 7.609451 7.389006 8.365449 9.337983 8.120801 2.521099 2.557489 5.988346 4.387245 0.000000 2.684853 4.088557 5.816413 5.542616 7.278925 5.029467 3.933584 6.163175 6.445853 7.910128 7.899126 2.178887 3.934047 1.104078 4.806644 4.479935 7.820956 5.812599 4.845942 4.472967 6.139800 7.249029 5.893919 6.344840 6.463484 7.497178 9.003196 7.704767 7.777857 7.794608 8.990704 7.625561 3.103048 2.531891 4.635866 2.964853 1.794005 0.000000 2.655928 4.803019 5.258881 4.556037 6.733866 4.874399 4.110387 5.035365 5.290833 7.435276 7.586778 2.179013 5.033151 1.104097 6.156470 3.468846 7.051338 5.868675 4.653908 4.591778 4.771480 6.131892 4.965474 5.350709 5.077188 6.357228 8.504606 7.471860 7.153343 7.444176 8.647342 7.562332 2.540676 3.109049 5.579653 4.211497 1.792863 1.787042 0.000000 5.015954 3.396298 7.011384 7.821872 7.940875 5.784845 4.610850 8.790554 8.793378 8.415922 7.674920 5.379268 2.175280 5.844644 1.105483 7.199760 8.890938 5.620241 6.067822 4.780063 9.369534 9.584611 8.372219 8.356060 9.402659 9.567546 9.287038 7.712309 8.852766 7.669796 8.585047 6.811163 6.347437 4.725709 2.539593 2.544007 6.433370 5.145104 6.636385 0.000000 4.429856 2.679817 6.347891 7.101753 7.294714 4.952904 4.049957 7.807835 8.303188 7.512551 7.315232 4.374284 2.177083 5.020977 1.104048 6.502531 8.283705 4.823856 4.938788 4.620502 8.386443 8.612785 7.214862 8.086055 8.887103 9.058753 8.441562 6.745275 7.793824 7.522182 8.227459 6.470109 5.218366 3.476259 3.108403 2.541354 5.413822 4.551839 5.973068 1.792774 0.000000 4.913365 2.671683 6.128123 7.175592 6.814344 4.842728 4.052670 8.053470 8.246299 7.092837 6.477054 5.295949 2.178046 6.188224 1.103805 6.772067 7.849146 4.393757 5.145095 4.317979 8.794487 8.707708 7.569342 7.905582 8.999838 8.868596 7.881455 6.278181 7.613581 6.665772 7.286181 5.505558 6.053142 4.542972 2.539474 3.109374 6.768462 5.774521 6.998084 1.793271 1.787957 0.000000 C12H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,8,9,10,11,12,13,6,4,5,7,3,1,2/E:(1,2)(3,4,5,6)(7,8)(10,11)(14,15)/rA:42OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s6;s4;s4;s5;s5;s1;s2;s12;s13;s4;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6900435 0.3498437 0.2681569 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= 10440 NPrTT= 51117 LenC2= 9677 LenP2D= 30800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.43D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -677.339838289546 -677.462376549971 -0.122538260425 -677.720914070529 -0.258537520558 -677.724681762729 -0.003767692200 -677.729614500739 -0.004932738010 -677.729717613731 -0.000103112991 -677.729724555391 -0.000006941660 -677.729639624240 0.000084931151 -677.729639822416 -0.000000198177 -677.729639983850 -0.000000161433 -677.729640066015 -0.000000082165 -677.729640072752 -0.000000006737 -677.729640073159 -0.000000000406 -677.729640073201 -0.000000000043 -677.729640073201 0.000000000000 -677.729640073 15 6.741775067620e+02 -3.854454711165e+03 1.364633521335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 939524096 MDV= 720753314 LenX= 720753314 LenY= 720711257 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944044. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.26D+02 1.92D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.16D+01 4.34D-01. 126 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.49D-02 1.20D-02. 126 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 4.33D-06 1.54D-04. 47 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.37D-10 8.83D-07. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 3.87D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 554 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.395 0.547 154.944 0.553 -1.805 126.580 227.709 0.896 230.428 2.378 0.002 210.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2915.100S 2018-01-29T20:29:58.000+01:00 -18.75787 -18.75594 -13.97103 -9.97972 -9.93673 -9.93488 -9.92034 -9.91464 -9.91142 -9.88387 -9.88338 -9.87511 -9.87491 -9.87229 -9.87174 -0.95258 -0.89638 -0.82297 -0.70199 -0.69976 -0.67369 -0.67151 -0.61932 -0.60929 -0.60245 -0.56590 -0.54934 -0.53198 -0.51435 -0.47465 -0.44991 -0.44196 -0.42747 -0.40730 -0.40587 -0.39973 -0.38791 -0.37429 -0.37049 -0.36175 -0.35150 -0.34585 -0.33924 -0.33798 -0.33085 -0.33057 -0.32769 -0.32438 -0.31542 -0.31214 -0.30680 -0.30300 -0.29586 -0.28655 -0.28443 -0.27488 -0.26893 -0.24382 -0.21406 -0.20722 -0.14415 0.06641 0.06891 0.07400 0.08302 0.09388 0.10326 0.10508 0.10531 0.11552 0.12060 0.12557 0.12743 0.12915 0.14001 0.14220 0.14461 0.14643 0.15530 0.15976 0.16793 0.17092 0.17248 0.17506 0.18003 0.18139 0.18191 0.18526 0.19131 0.19297 0.19591 0.19959 0.20224 0.20909 0.21613 0.22265 0.22454 0.22908 0.23588 0.23861 0.25315 0.25733 0.27136 0.27860 0.28051 0.28438 0.28658 0.30036 0.30750 0.31051 0.31465 0.32510 0.33535 0.33782 0.34049 0.35010 0.35260 0.36374 0.36850 0.38407 0.38637 0.39945 0.42222 0.42480 0.43102 0.44383 0.45352 0.46509 0.47636 0.48215 0.48731 0.50706 0.51920 0.55030 0.56247 0.57685 0.59836 0.60673 0.74005 0.74874 0.77058 0.79411 0.81149 0.84179 0.85926 0.86647 0.88998 0.90023 0.90974 0.92881 0.94550 0.96712 0.97258 0.98059 0.99510 1.01257 1.02237 1.03356 1.04829 1.05958 1.07195 1.07804 1.08554 1.09140 1.09564 1.10543 1.11080 1.12370 1.12573 1.13869 1.15028 1.15975 1.17475 1.19013 1.20281 1.21005 1.22635 1.24231 1.26824 1.28055 1.30904 1.31264 1.34114 1.35541 1.42958 1.46416 1.49998 1.71440 1.81978 22.46450 22.50222 22.52130 22.55290 22.55828 22.61858 22.63478 22.64609 22.64881 22.66026 22.66610 22.69580 31.56271 41.53767 41.56384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N 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 H H H H H H H -0.265127 -0.283994 -0.135713 -0.045654 -0.027638 -0.417451 -0.016163 -0.704919 -0.700141 -0.701771 -0.688105 -0.240484 -0.201998 -0.682341 -0.682767 0.247338 0.195079 0.224780 0.217531 0.222296 0.210343 0.208502 0.210023 0.231790 0.207106 0.197062 0.211654 0.208924 0.235958 0.228597 0.199869 0.206632 0.197909 0.223167 0.192124 0.212389 0.203221 0.221009 0.226327 0.204199 0.224008 0.226428 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 O O N C C C C C C C C C C C C -0.265127 -0.283994 -0.135713 0.201684 0.167441 0.024860 0.206133 -0.076051 -0.064183 -0.045236 -0.053007 0.180592 0.202515 -0.031783 -0.028132 0.00000 -1.17658171e-01 8.57745996e-02 -2.26980536e-01 1.63394804e+02 5.47378226e-01 1.54943958e+02 5.53272538e-01 -1.80497885e+00 1.26579925e+02 -14.7980 -9.1565 0.0004 0.0007 0.0008 5.2711 23.6990 32.9631 39.6550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3866 32.7269 39.1053 53.2185 63.0157 76.6036 101.8108 106.9435 128.6475 163.3511 179.0196 189.8529 195.8490 205.8401 231.1022 237.4872 241.3203 254.5816 261.1039 274.0376 305.7281 318.1958 349.8638 361.5126 387.0413 412.1462 471.5258 485.6393 550.0835 557.5325 632.2126 699.7302 757.0671 807.3688 817.2754 824.1543 846.3903 870.5765 886.3174 902.3530 904.7536 922.2729 928.6672 952.3006 992.1639 1024.0131 1037.6857 1052.5086 1064.8911 1086.8304 1108.1588 1116.4948 1122.9346 1128.9402 1136.9476 1142.1307 1143.9105 1162.5288 1184.0998 1208.7869 1245.0316 1248.5064 1259.4529 1277.3920 1300.0265 1325.0152 1342.7344 1351.8879 1361.1371 1364.2250 1364.9474 1368.4347 1377.2177 1381.0955 1387.2277 1391.5289 1392.1131 1395.9784 1450.6307 1458.9503 1459.7175 1459.8644 1461.9494 1468.4066 1472.3521 1476.3757 1477.7884 1478.2848 1481.5576 1485.5751 1488.1600 1493.3261 1496.4478 2895.2920 2947.1576 2953.9726 2966.3564 2971.0184 2974.6529 2978.3469 2989.0551 2991.1504 3006.4935 3008.0602 3012.9007 3013.3733 3023.5619 3059.0711 3059.4706 3062.7195 3066.3787 3072.2884 3072.7608 3085.4746 3086.7121 3088.2030 3089.4674 3090.3112 3095.1615 3097.1812 3.2475 2.6245 2.5915 2.4106 2.3525 2.4263 2.8227 2.1424 3.0777 3.0061 2.0837 2.3326 1.1545 1.1991 1.2716 1.2151 2.0686 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