Gaussian 09 GINC-KIMIK2025 CBGUSER 000190383 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32523.inp" -scrdir="/scratch/" chk=000190383.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 000190383 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 4 4 6 7 4 5 9 20 12 21 22 8 11 13 23 24 10 14 25 26 27 15 17 16 28 29 30 31 32 33 34 18 35 16 36 37 19 38 19 39 40 1.2175 1.4158 1.4538 1.4897 1.5338 1.5406 1.5302 1.1179 1.5253 1.1123 1.107 1.4422 1.3788 1.5278 1.1144 1.1151 1.42 1.4305 1.0961 1.1 1.0955 1.4314 1.4321 1.4224 1.0894 1.0971 1.095 1.0973 1.0985 1.0966 1.0957 1.3727 1.09 1.3716 1.0885 1.0896 1.372 1.0888 1.4249 1.0883 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 4 5 5 9 1 1 2 3 3 3 12 12 21 2 2 8 2 2 2 13 13 23 6 6 10 3 3 3 25 25 26 8 8 15 6 6 16 5 5 5 29 29 30 7 7 7 32 32 33 8 8 18 10 10 16 11 11 15 10 10 19 14 14 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 5 9 20 9 20 20 2 3 3 12 21 22 21 22 22 8 11 11 13 23 24 23 24 24 10 14 14 25 26 27 26 27 27 15 17 17 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 35 35 16 36 36 15 37 37 19 38 38 19 39 39 18 40 40 119.5602 123.6491 114.8155 108.8977 107.4844 111.3958 111.5122 108.6849 108.8843 119.3601 122.7721 117.7347 112.2943 109.2462 109.3766 109.78 109.9715 105.972 118.6773 120.2977 121.0197 112.196 108.8364 108.4933 110.435 109.97 106.738 118.0165 123.0957 118.8801 111.6888 111.2979 111.362 107.1342 107.7236 107.4082 119.8575 119.217 120.9228 120.021 120.8126 119.1516 110.8354 112.0894 111.4762 107.3073 106.8528 108.0355 111.4074 112.0228 111.1623 106.9297 107.3531 107.7222 120.6972 118.7348 120.5573 120.4481 118.6394 120.9088 120.5951 118.444 120.9609 120.5536 118.5423 120.9034 120.3689 120.8807 118.7489 120.2561 120.9525 118.7899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 4 4 4 6 6 6 5 5 9 9 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 2 2 11 11 2 2 8 8 2 2 2 23 23 23 24 24 24 6 6 14 14 6 6 10 10 8 8 17 17 8 8 15 15 6 6 28 28 8 8 35 35 10 10 36 36 10 10 38 38 14 14 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 1 3 1 3 8 11 8 11 13 23 24 13 23 24 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 10 14 10 14 16 28 16 28 32 33 34 32 33 34 32 33 34 15 17 15 17 18 35 18 35 16 36 16 36 19 38 19 38 15 37 15 37 19 39 19 39 11 37 11 37 18 40 18 40 17 40 17 40 4.5238 -179.5524 167.6884 -16.3878 -118.2548 62.574 77.1491 -102.0221 -82.7156 39.8057 155.5884 81.1701 -156.3086 -40.5258 -45.8941 138.3313 75.0499 -100.7247 -165.7492 18.4762 -72.3374 49.7054 165.284 169.2203 -68.7368 46.8417 49.1841 171.227 -73.1945 60.5389 -59.1538 -178.9736 179.8238 60.1311 -59.6888 -60.2576 -179.9503 60.2299 179.6539 -60.4797 60.7676 57.915 177.7815 -60.9712 -58.3052 61.5612 -177.1915 -176.8618 4.1572 2.3032 -176.6778 177.871 -3.5451 -1.2805 177.3033 -58.939 60.7949 -178.6283 179.4501 -60.816 59.7608 61.9087 -178.3574 -57.7806 -1.5113 179.0744 177.5138 -1.9005 -179.4794 1.7058 1.5479 -177.2669 -0.2828 -179.5959 179.1214 -0.1917 0.9539 -179.343 -178.454 1.2491 -0.5894 179.5178 -179.1968 0.9105 -0.2083 -179.7597 178.5848 -0.9666 1.3691 -178.7409 -179.3335 0.5565 0.3977 179.9519 -179.2983 0.2559 -0.7816 179.6546 178.7792 -0.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11138 LenP2D= 36048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.81D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00259 0.00348 0.00393 0.00405 0.00459 0.00784 0.01041 0.01645 0.01680 0.01700 0.01731 0.01892 0.01941 0.01967 0.01991 0.02060 0.02094 0.02101 0.02129 0.02170 0.02203 0.02253 0.02282 0.03557 0.03811 0.04305 0.04591 0.04801 0.04852 0.05405 0.05456 0.05515 0.05548 0.05603 0.05620 0.05655 0.05670 0.08405 0.09757 0.12086 0.13025 0.15248 0.15574 0.15931 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16018 0.16039 0.16061 0.16080 0.16409 0.16744 0.17907 0.21986 0.22061 0.22322 0.22433 0.22647 0.23443 0.24184 0.24311 0.24881 0.25031 0.25284 0.26541 0.28629 0.29036 0.29778 0.30116 0.30290 0.31691 0.32127 0.32273 0.32315 0.32913 0.33299 0.33697 0.33873 0.34025 0.34048 0.34120 0.34160 0.34180 0.34266 0.34737 0.34826 0.34871 0.34920 0.34947 0.34975 0.35000 0.36109 0.36810 0.37421 0.38181 0.38376 0.38956 0.39730 0.40668 0.41294 0.43426 0.46209 0.47880 0.48560 0.49764 0.55440 0.81741 RFO step: Lambda=-6.51342181D-08. 1 2 3 0.00212513 0.00000212 0.00000000 0.00000096 0.00000005 0.00000005 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 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 2.39792 2.65253 2.74641 2.81585 2.91960 2.92892 2.93738 2.09068 2.91660 2.08916 2.09475 2.72339 2.63940 2.91694 2.08573 2.08778 2.74011 2.71033 2.09082 2.08766 2.08883 2.70899 2.71146 2.69910 2.06860 2.08867 2.09340 2.08835 2.08668 2.08812 2.08970 2.63908 2.06956 2.63804 2.07201 2.06960 2.63797 2.07245 2.70506 2.07044 2.07021 2.07645 2.17643 2.02596 1.92117 1.89075 1.92930 1.93942 1.88335 1.90005 2.11344 2.10749 2.06098 1.97983 1.88832 1.88750 1.91041 1.91700 1.87787 2.08634 2.09396 2.10266 1.97423 1.91081 1.87061 1.93152 1.91149 1.86079 2.07009 2.13876 2.07426 1.95630 1.91901 1.92649 1.88292 1.88630 1.89101 2.08404 2.07668 2.12237 2.10565 2.08002 2.09745 1.93683 1.94562 1.93164 1.87895 1.87706 1.89131 1.92920 1.94026 1.92670 1.88821 1.88789 1.89008 2.10812 2.07343 2.10125 2.10400 2.07599 2.10316 2.09929 2.08318 2.10069 2.11018 2.07179 2.10119 2.10167 2.09571 2.08575 2.09515 2.09933 2.08863 0.05511 -3.14023 3.09246 -0.10288 -1.88791 1.27647 1.34907 -1.76973 -1.52585 0.63699 2.64877 1.51422 -2.60613 -0.59435 -0.62970 2.56545 1.49409 -1.59394 -2.70862 0.48653 -1.17343 0.94966 2.97888 3.01519 -1.14490 0.88431 0.93335 3.05644 -1.19753 1.06438 -1.02988 -3.11516 -3.10627 1.08265 -1.00263 -1.03445 -3.12870 1.06920 -3.10591 -1.01169 1.09467 1.06658 -3.12239 -1.01603 -0.99153 1.10269 -3.07413 -3.08117 0.07301 0.03751 -3.09149 3.09945 -0.05529 -0.01913 3.10931 -1.01086 1.08637 -3.09888 3.12088 -1.06507 1.03286 1.07436 -3.11159 -1.01366 -0.02666 3.12867 3.10281 -0.02504 -3.13387 0.03766 0.02035 -3.09131 -0.00252 -3.13532 3.12496 -0.00784 0.01031 -3.13879 -3.11723 0.01685 -0.01096 3.13757 -3.13927 0.00926 -0.00049 -3.13080 3.11068 -0.01962 0.02167 -3.12693 -3.12886 0.00573 0.00966 3.13855 -3.12429 0.00460 -0.01482 3.13939 3.11554 -0.01343 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00011 -0.00009 0.00008 0.00003 0.00025 0.00020 0.00001 -0.00011 -0.00016 -0.00029 0.00002 -0.00002 0.00007 0.00003 -0.00009 -0.00007 -0.00014 -0.00012 0.00006 -0.00006 0.00009 -0.00004 0.00001 0.00000 0.00014 0.00012 -0.00009 0.00003 -0.00005 0.00008 -0.00006 0.00007 -0.00008 0.00005 0.00010 -0.00002 0.00012 -0.00001 0.00007 -0.00018 0.00006 -0.00013 -0.00001 0.00008 0.00003 0.00001 -0.00010 -0.00001 0.00002 -0.00004 -0.00009 -0.00003 0.00005 0.00007 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00005 -0.00007 -0.00002 -0.00005 -0.00001 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00017 0.00031 0.00003 -0.00003 -0.00005 0.00014 -0.00010 0.00003 0.00001 -0.00016 -0.00012 0.00029 0.00016 -0.00019 -0.00005 0.00014 -0.00009 0.00002 0.00001 -0.00007 0.00006 0.00015 -0.00003 0.00005 -0.00011 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00011 0.00006 0.00004 -0.00006 0.00009 -0.00002 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00007 0.00004 0.00018 0.00002 -0.00009 -0.00009 0.00009 0.00003 -0.00010 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00007 0.00034 0.00207 0.00234 0.00388 0.00393 0.00204 0.00208 -0.00175 -0.00181 -0.00184 0.00018 0.00013 0.00009 -0.00204 -0.00230 -0.00221 -0.00247 -0.00214 -0.00241 -0.00056 -0.00042 -0.00052 -0.00042 -0.00028 -0.00038 -0.00039 -0.00024 -0.00034 -0.00006 -0.00003 -0.00011 -0.00019 -0.00015 -0.00023 -0.00021 -0.00017 -0.00025 -0.00105 -0.00105 -0.00102 -0.00102 -0.00102 -0.00098 -0.00107 -0.00107 -0.00104 -0.00026 -0.00038 -0.00030 -0.00042 0.00012 0.00001 0.00016 0.00005 -0.00038 -0.00031 -0.00035 -0.00038 -0.00030 -0.00034 -0.00025 -0.00018 -0.00021 0.00022 0.00009 0.00034 0.00020 -0.00002 -0.00017 -0.00014 -0.00029 0.00000 -0.00008 0.00014 0.00006 -0.00010 -0.00006 -0.00024 -0.00021 0.00006 -0.00009 0.00017 0.00002 -0.00002 -0.00007 0.00013 0.00008 -0.00014 0.00001 -0.00006 0.00009 -0.00007 0.00007 -0.00011 0.00004 0.00014 -0.00001 0.00018 0.00004 2.39799 2.65236 2.74647 2.81572 2.91959 2.92900 2.93741 2.09068 2.91650 2.08915 2.09476 2.72335 2.63931 2.91691 2.08578 2.08785 2.74009 2.71030 2.09080 2.08760 2.08877 2.70900 2.71143 2.69911 2.06860 2.08864 2.09335 2.08833 2.08663 2.08805 2.08967 2.63903 2.06955 2.63799 2.07199 2.06958 2.63794 2.07243 2.70502 2.07042 2.07019 2.07628 2.17673 2.02599 1.92114 1.89070 1.92944 1.93932 1.88338 1.90005 2.11328 2.10738 2.06127 1.97999 1.88813 1.88745 1.91055 1.91690 1.87789 2.08635 2.09389 2.10271 1.97438 1.91078 1.87066 1.93141 1.91147 1.86075 2.07008 2.13874 2.07430 1.95629 1.91890 1.92654 1.88296 1.88625 1.89111 2.08402 2.07666 2.12242 2.10562 2.08004 2.09745 1.93677 1.94566 1.93182 1.87897 1.87697 1.89122 1.92928 1.94029 1.92659 1.88821 1.88788 1.89010 2.10809 2.07342 2.10129 2.10401 2.07602 2.10312 2.09930 2.08317 2.10070 2.11017 2.07183 2.10116 2.10167 2.09570 2.08576 2.09518 2.09930 2.08864 0.05518 -3.13989 3.09453 -0.10054 -1.88403 1.28040 1.35111 -1.76765 -1.52760 0.63518 2.64692 1.51440 -2.60600 -0.59426 -0.63174 2.56315 1.49189 -1.59642 -2.71076 0.48412 -1.17399 0.94925 2.97836 3.01477 -1.14518 0.88394 0.93296 3.05619 -1.19787 1.06431 -1.02991 -3.11527 -3.10646 1.08250 -1.00286 -1.03466 -3.12888 1.06895 -3.10697 -1.01274 1.09365 1.06555 -3.12340 -1.01701 -0.99260 1.10163 -3.07517 -3.08143 0.07263 0.03721 -3.09192 3.09957 -0.05528 -0.01897 3.10936 -1.01125 1.08606 -3.09923 3.12050 -1.06538 1.03252 1.07411 -3.11177 -1.01387 -0.02644 3.12875 3.10315 -0.02484 -3.13389 0.03749 0.02020 -3.09160 -0.00253 -3.13540 3.12510 -0.00778 0.01022 -3.13886 -3.11747 0.01665 -0.01089 3.13748 -3.13909 0.00928 -0.00052 -3.13087 3.11081 -0.01954 0.02152 -3.12692 -3.12892 0.00582 0.00959 3.13863 -3.12440 0.00464 -0.01469 3.13938 3.11572 -0.01339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.008354 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487828e-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 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 4 4 6 7 4 5 9 20 12 21 22 8 11 13 23 24 10 14 25 26 27 15 17 16 28 29 30 31 32 33 34 18 35 16 36 37 19 38 19 39 40 1.2689 1.4037 1.4533 1.4901 1.545 1.5499 1.5544 1.1063 1.5434 1.1055 1.1085 1.4412 1.3967 1.5436 1.1037 1.1048 1.45 1.4342 1.1064 1.1047 1.1054 1.4335 1.4348 1.4283 1.0947 1.1053 1.1078 1.1051 1.1042 1.105 1.1058 1.3965 1.0952 1.396 1.0965 1.0952 1.396 1.0967 1.4315 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 4 4 4 5 5 9 1 1 2 3 3 3 12 12 21 2 2 8 2 2 2 13 13 23 6 6 10 3 3 3 25 25 26 8 8 15 6 6 16 5 5 5 29 29 30 7 7 7 32 32 33 8 8 18 10 10 16 11 11 15 10 10 19 14 14 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 5 9 20 9 20 20 2 3 3 12 21 22 21 22 22 8 11 11 13 23 24 23 24 24 10 14 14 25 26 27 26 27 27 15 17 17 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 18 35 35 16 36 36 15 37 37 19 38 38 19 39 39 18 40 40 118.9717 124.7001 116.0789 110.075 108.3319 110.5408 111.1206 107.908 108.8646 121.0912 120.7505 118.0855 113.4358 108.1926 108.1456 109.4586 109.8358 107.594 119.5384 119.9752 120.4733 113.1151 109.4811 107.1782 110.6677 109.5204 106.6153 118.6074 122.5421 118.8466 112.088 109.9513 110.3795 107.8836 108.0772 108.3472 119.407 118.9851 121.6031 120.6446 119.1763 120.1748 110.9723 111.4757 110.6748 107.6556 107.5473 108.3638 110.5348 111.1689 110.3915 108.1864 108.1684 108.2937 120.7861 118.799 120.3925 120.5501 118.9457 120.5022 120.2807 119.3572 120.3609 120.9045 118.7047 120.3894 120.4168 120.0752 119.5049 120.0432 120.283 119.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 4 4 7 7 4 4 4 6 6 6 5 5 9 9 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 3 3 3 21 21 21 22 22 22 2 2 11 11 2 2 8 8 2 2 2 23 23 23 24 24 24 6 6 14 14 6 6 10 10 8 8 17 17 8 8 15 15 6 6 28 28 8 8 35 35 10 10 36 36 10 10 38 38 14 14 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 1 3 1 3 8 11 8 11 13 23 24 13 23 24 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 10 14 10 14 16 28 16 28 32 33 34 32 33 34 32 33 34 15 17 15 17 18 35 18 35 16 36 16 36 19 38 19 38 15 37 15 37 19 39 19 39 11 37 11 37 18 40 18 40 17 40 17 3.1574 -179.9221 177.1847 -5.8947 -108.1694 73.1365 77.2959 -101.3981 -87.4247 36.4968 151.7631 86.7584 -149.3202 -34.0539 -36.0791 146.9894 85.6052 -91.3263 -155.1925 27.876 -67.2325 54.4115 170.6771 172.7577 -65.5982 50.6674 53.477 175.121 -68.6134 60.9842 -59.0079 -178.4857 -177.9763 62.0316 -57.4462 -59.2694 -179.2615 61.2607 -177.9557 -57.9657 62.7197 61.1104 -178.8996 -58.2142 -56.8103 63.1797 -176.1349 -176.5383 4.1831 2.1491 -177.1295 177.5855 -3.1681 -1.0961 178.1502 -57.9181 62.2446 -177.5529 178.8132 -61.024 59.1784 61.5562 -178.2811 -58.0786 -1.5278 179.2595 177.7779 -1.4348 -179.5573 2.158 1.1657 -177.1189 -0.1445 -179.6407 179.0469 -0.4492 0.5908 -179.8396 -178.604 0.9656 -0.6278 179.7695 -179.8667 0.5307 -0.0284 -179.3815 178.229 -1.1242 1.2414 -179.16 -179.2704 0.3282 0.5536 179.8259 -179.0087 0.2636 -0.8493 179.8739 178.5075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275300 0.000000 2.420047 2.525491 0.000000 1.217518 1.415760 1.533813 0.000000 2.888144 3.697087 1.540598 2.501334 0.000000 2.739017 1.453800 3.870374 2.479661 4.878721 0.000000 3.645608 1.489728 2.980401 2.561442 4.198123 2.480072 0.000000 3.772425 2.491143 4.858101 3.561323 6.049827 1.442209 3.216735 0.000000 3.073062 3.378855 1.530247 2.470748 2.538519 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2.746780 4.091918 3.370222 1.103721 3.975075 2.972870 5.354278 4.412349 4.644179 2.191677 3.761410 6.057956 5.676735 6.264862 4.969255 6.111494 2.079699 4.774759 4.525665 0.000000 4.402871 2.100800 3.965388 3.381233 5.395910 2.561912 1.104805 2.857688 4.393835 4.034769 3.595384 5.729391 2.177816 2.868447 4.755396 4.585568 4.897621 3.987092 4.881516 3.600859 5.926882 6.037618 1.770919 0.000000 3.632430 3.143370 2.221191 2.788738 3.535466 4.342535 3.234826 4.664660 1.106413 6.094332 5.533608 4.789932 4.476644 4.015685 6.997069 6.763483 6.802693 5.032589 6.368971 2.543711 3.838767 3.732040 2.454485 3.749794 0.000000 2.996380 3.737274 2.192829 2.739359 2.821306 4.783838 4.395449 5.225946 1.104744 6.547031 5.763205 4.292268 5.503719 4.793332 7.295811 6.959564 7.318964 5.802384 7.011382 3.096510 2.636012 3.046309 3.866119 5.056669 1.787543 0.000000 4.184982 4.291511 2.198778 3.484902 2.791202 5.624424 4.395878 6.211030 1.105361 7.632297 6.600903 4.198851 5.249127 5.732337 8.375017 7.931303 8.452735 6.787198 8.097770 2.530392 3.183200 2.471038 3.551992 5.162719 1.790238 1.791940 0.000000 3.135850 2.674409 4.358974 3.103408 4.863261 2.154010 3.568295 3.451290 5.586256 3.939576 1.094655 4.400247 3.485655 4.670907 3.438881 2.193187 5.374224 5.896936 6.194309 4.485236 5.029224 5.917419 4.504065 4.000768 5.694014 5.811091 6.497738 0.000000 4.166604 5.181580 3.542749 4.118822 2.196556 6.116756 5.753788 7.413690 4.748872 8.477277 6.052027 1.105279 5.539894 7.898587 8.401961 7.297888 9.776662 9.252881 10.121000 3.771020 2.536881 2.516760 5.723615 6.834174 5.686007 4.967216 4.860891 5.228952 0.000000 4.097563 4.240070 2.847992 3.538073 2.204803 5.334585 4.420072 6.663077 4.245019 7.809148 5.389633 1.107779 3.970690 7.111569 7.817334 6.740997 9.113083 8.498598 9.415317 2.565883 3.109283 2.566339 4.383353 5.514976 4.955783 4.825623 4.381412 4.590892 1.786485 0.000000 2.870481 3.701260 2.871586 2.822757 2.192655 4.451368 4.450389 5.804143 4.330657 6.787964 4.277605 1.105109 4.274744 6.462946 6.645513 5.523263 8.129959 7.831629 8.582870 3.138081 2.513708 3.105222 4.696812 5.462450 5.056151 4.571998 4.817281 3.448913 1.783095 1.794386 0.000000 4.675565 2.787784 4.364463 3.786972 5.288839 3.087615 2.190363 4.140556 5.492753 4.967533 3.114732 4.901657 1.104222 4.871990 4.955687 4.157534 6.190629 6.090875 6.666483 3.797448 5.961500 6.031566 3.107338 2.533417 5.306680 6.198066 6.164190 2.884099 5.908485 4.459992 4.454316 0.000000 4.307759 2.830779 3.203735 3.251326 3.949461 3.811211 2.198974 5.006472 4.448414 6.117519 4.053087 3.564154 1.104986 5.473728 6.243894 5.360982 7.350666 6.803462 7.643684 2.396474 4.824940 4.512016 2.556599 3.104086 4.498227 5.286856 4.897903 3.565915 4.568574 2.924557 3.470820 1.789396 0.000000 5.527979 3.480002 4.408588 4.376598 5.471933 4.241935 2.189739 5.069445 5.271088 6.103471 4.685227 5.310985 1.105819 5.347247 6.398418 5.790188 7.141092 6.493307 7.309552 3.523711 6.336127 5.931467 2.533593 2.509638 4.950299 6.194931 5.697682 4.524190 6.328158 4.642052 5.227551 1.789868 1.791903 0.000000 3.821710 2.573663 4.036491 3.260722 5.467651 2.749222 2.896644 2.183986 3.755040 3.471592 4.136794 6.308637 4.408990 1.095163 4.668242 4.927513 3.932187 2.167318 3.450332 4.306363 5.575877 6.111123 2.977247 2.567518 2.958146 3.912457 4.709935 4.835293 7.329888 6.505050 6.047825 4.751677 5.010240 4.948421 0.000000 5.977263 5.392924 7.734673 6.224976 8.587777 3.940609 6.159979 3.478805 8.369103 2.186025 3.447847 8.539846 6.621223 4.665837 1.096463 2.169069 2.728778 4.916352 4.119154 8.009927 8.478771 9.638332 7.125077 5.752399 8.055157 8.323197 9.450965 4.350698 9.367599 8.834052 7.609580 5.886073 7.260900 7.352847 5.620414 0.000000 4.995634 4.651231 6.698266 5.266573 7.237454 3.437473 5.501421 3.950727 7.729170 3.452948 2.184772 6.807248 5.512812 5.383850 2.166505 1.095183 4.666893 6.195521 5.897616 6.902250 7.212314 8.323629 6.538012 5.500742 7.687866 7.787193 8.735773 2.515465 7.523872 7.064191 5.776694 4.648558 5.860208 6.386444 6.004103 2.506088 0.000000 6.733669 5.952384 8.255617 6.856548 9.365998 4.667500 6.550254 3.474531 8.452949 2.184740 4.911698 9.692602 7.422159 3.934112 2.725197 4.115209 1.096696 3.448131 2.168030 8.567851 9.231224 10.308020 7.298759 5.866310 7.888238 8.345489 9.520412 5.989977 10.612620 9.992588 8.929204 6.948546 8.224478 7.999868 5.028736 2.489716 4.822945 0.000000 5.991087 4.974581 6.470950 5.678466 7.862009 4.682295 5.180945 3.454588 5.918509 3.945038 5.903193 8.771321 6.610062 2.164326 5.378024 6.195952 3.435376 1.095630 2.189585 6.763982 7.838445 8.456877 5.260163 4.498541 5.021378 5.873911 6.769877 6.825455 9.765489 9.003773 8.464184 6.812374 7.365263 6.974462 2.499739 5.993261 7.273745 4.346050 0.000000 7.166565 6.259002 8.237598 7.106044 9.529592 5.391529 6.639291 3.950799 7.984956 3.457025 6.196514 10.202722 7.840989 3.440327 4.666860 5.896163 2.165913 2.191279 1.095510 8.556036 9.414014 10.298512 7.060511 5.840236 7.209749 7.858645 8.950378 7.272315 11.176995 10.482860 9.659718 7.695852 8.689007 8.266109 4.347877 4.823515 6.824259 2.503183 2.513363 0.000000 0.6597982 0.2370290 0.2122586 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11128 LenP2D= 35906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.96D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.915323061066 -788.918486865418 -0.003163804352 -789.163949153723 -0.245462288304 -788.539314062691 0.624635091032 -789.276522823008 -0.737208760317 -789.327060239361 -0.050537416353 -789.329931873627 -0.002871634266 -789.329995363085 -0.000063489459 -789.330040476367 -0.000045113282 -789.330299770612 -0.000259294245 -789.330299868042 -0.000000097431 -789.330300208068 -0.000000340026 -789.330300385117 -0.000000177049 -789.330300432883 -0.000000047767 -789.330300434832 -0.000000001949 -789.330300435012 -0.000000000180 -789.330300435046 -0.000000000033 -789.330300435065 -0.000000000019 -789.330300435 18 7.859181300887e+02 -4.692666866245e+03 1.688698507992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.99962893e-02 -7.24522895e-02 -1.32698391e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005360177 -0.006212547 0.071192557 -0.000899855 -0.001135888 -0.007777875 -0.003970590 -0.003713931 -0.005053788 0.003964319 0.002929644 -0.065664760 -0.003392607 0.004014765 0.006004100 -0.007310412 0.016498786 -0.006162531 0.001476050 0.011168443 -0.003110978 -0.014575659 0.001526064 -0.001220175 0.001015978 0.008361981 0.002629661 0.015563407 -0.007644696 0.003757214 0.000753719 -0.009191322 0.004980901 -0.003599764 -0.005209604 0.003904906 -0.000413526 -0.006034107 -0.001734846 -0.016755787 -0.006434688 0.000659403 0.013621253 0.008693966 -0.003071316 -0.012790452 -0.011309772 0.004747974 -0.000745726 -0.014195502 0.006369165 0.012109148 0.008802190 -0.002766021 0.004109958 0.014842518 -0.006672754 -0.001000034 0.000652427 0.009593542 0.001694703 0.000469331 -0.003907003 -0.000340825 0.000709862 -0.001942572 0.006666545 -0.004360880 -0.000240143 -0.005019060 -0.000904257 0.003993591 0.005043312 0.003120337 -0.003413002 0.000602581 -0.001458249 0.003496837 -0.005869518 0.001813253 -0.002730109 -0.003497393 0.000005414 -0.000684834 -0.004356965 -0.002719584 0.002557693 -0.001414223 0.000399497 -0.007629149 0.004993696 -0.002772317 0.001066513 0.003991412 -0.001754358 0.001293095 -0.004723665 0.001019883 0.002485977 -0.000650369 0.000642852 -0.006936392 -0.003292892 0.001207118 -0.000432214 0.004604793 -0.002250459 0.001406526 0.001058104 -0.003633848 0.001633708 0.004529239 -0.002103369 0.001460700 -0.001038163 0.004597387 -0.001760229 0.004499089 0.001563659 -0.000323371 0.071192557 0.010539891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.340067001311 -789.340117785720 -0.000050784409 -789.340116947559 0.000000838161 -789.340118067016 -0.000001119457 -789.340118103523 -0.000000036507 -789.340118125602 -0.000000022079 -789.340118126717 -0.000000001115 -789.340118126765 -0.000000000048 -789.340118126821 -0.000000000055 -789.340118127 9 7.851765768366e+02 -4.669385739013e+03 1.677508213614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85917 0.97160 0.86329 1.27370 1.06361 1.04190 0.42586 0.39150 0.22764 1.15919 0.83099 0.80984 0.78251 0.97618 1.15738 0.94399 0.13847 0.42022 0.07078 1.17432 0.81405 0.72441 0.58679 0.85432 0.86215 0.90734 0.08016 0.02629 0.11580 1.17459 0.81397 0.78665 0.29712 0.87037 0.74715 0.84569 0.09129 0.16601 0.04139 1.17430 0.81424 0.72396 0.63373 0.87566 0.86676 0.91027 0.12944 0.07865 0.16792 1.17436 0.81388 0.75818 0.35239 0.82708 0.91232 0.83006 -0.19085 -0.01419 0.15657 1.17433 0.81421 0.73273 0.64808 0.95693 0.91611 0.75512 0.19361 0.12772 0.08141 1.17434 0.81373 0.75278 0.47707 0.90900 0.90649 0.79394 -0.16598 -0.06578 0.20240 1.17426 0.81429 0.72462 0.70687 0.92093 0.84874 0.93023 0.22444 0.12320 0.24436 1.17435 0.81380 0.75502 0.45406 0.91178 0.90730 0.78758 -0.26814 -0.09335 0.15390 1.17439 0.81398 0.75557 0.54674 0.93368 0.90265 0.77671 0.14071 0.11040 0.20347 1.17425 0.81436 0.72401 0.69064 0.92270 0.86785 0.91209 0.23970 0.14169 0.21675 1.17425 0.81434 0.72548 0.68752 0.91635 0.87801 0.91358 0.20979 0.14525 0.19766 1.17436 0.81398 0.75208 0.54994 0.94292 0.89959 0.77494 0.12984 0.07354 0.24427 1.17438 0.81399 0.75219 0.57434 0.93845 0.89714 0.77719 0.19306 0.11230 0.22925 1.17440 0.81412 0.75333 0.53592 0.90933 0.92193 0.77870 -0.03317 0.15598 0.23415 1.17438 0.81399 0.75251 0.56059 0.92292 0.91167 0.77687 0.13799 0.13399 0.24376 1.17441 0.81411 0.75368 0.53835 0.91072 0.92467 0.76980 -0.03026 0.17120 0.23748 1.17441 0.81415 0.75421 0.53355 0.92401 0.91038 0.77124 0.09666 0.04487 0.21833 0.51905 0.27422 0.50926 0.25686 0.51429 0.29533 0.51711 0.25672 0.51453 0.23983 0.51160 0.28449 0.50805 0.24808 0.51048 0.27025 0.51385 0.24021 0.51096 0.27196 0.51109 0.29603 0.51026 0.25211 0.50972 0.25390 0.51016 0.27142 0.50878 0.27275 0.51544 0.23993 0.51553 0.24459 0.51565 0.25625 0.51569 0.24653 0.51613 0.25662 0.51595 0.25529 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250782 -0.289539 -0.145629 0.165788 -0.374941 0.380201 -0.400262 0.202012 -0.711928 0.403698 -0.358298 -0.704048 -0.662232 -0.355469 -0.462286 -0.244685 -0.428671 -0.264163 -0.241816 0.206731 0.233879 0.190380 0.226175 0.245643 0.203904 0.243867 0.219270 0.245936 0.217078 0.192886 0.237636 0.236376 0.218419 0.218471 0.244628 0.239879 0.228096 0.237785 0.227253 0.228759 0.00000 9.65902395e-02 -4.07223643e-02 -1.47446660e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2455 -0.1035 -3.7477 3.7572 -101.3192 -105.1573 -120.4420 -1.1243 7.0450 -4.2652 7.6536 3.8156 -11.4692 -1.1243 7.0450 -4.2652 88.2068 -2.5810 -13.8653 31.1446 8.8777 8.6565 11.0218 -3.5866 7.0519 -9.7713 -4945.4260 -1443.9695 -885.1256 -25.3540 96.4864 -9.6625 18.4574 83.1075 86.1244 -1073.8240 -1067.9769 -400.3967 -15.3074 18.6576 -13.7933 0 -789.3401181 8.469E-9 2.124E-5 5.690297,2.8367702,-8.5270673,-0.8358856,5.2377639,-3.1710727 C01 [X(C17H21N1O1)] 0.0965902 -0.0407224 -1.4744666 @ 0.000008366 0.000023134 0.000025885 -0.000015342 -0.000028649 0.000063488 0.000030203 -0.000034341 0.000053524 0.000003015 0.000009034 -0.000118052 -0.000013026 -0.000050426 0.000010620 0.000022986 -0.000035284 0.000014614 0.000006222 -0.000015475 0.000022124 0.000001007 0.000003344 0.000000088 -0.000016029 0.000054440 0.000000820 -0.000011707 0.000008769 0.000002090 -0.000018654 0.000028141 -0.000014652 -0.000003547 0.000038146 -0.000015398 -0.000014632 -0.000002777 0.000017331 0.000035086 0.000016564 -0.000000617 -0.000020638 -0.000022488 0.000014575 0.000027791 0.000026630 -0.000003230 0.000000125 0.000024061 -0.000011540 -0.000013405 -0.000020423 -0.000001620 -0.000010057 -0.000018333 0.000006828 -0.000009989 0.000007181 -0.000012079 -0.000000698 0.000014101 -0.000008448 -0.000001311 0.000002688 -0.000013945 -0.000007442 0.000003402 -0.000007955 0.000011523 -0.000008017 -0.000025606 -0.000013818 -0.000003463 0.000003273 -0.000003132 -0.000015413 -0.000027790 0.000030562 -0.000009442 -0.000006707 0.000011978 0.000003884 0.000007805 0.000022398 0.000004791 0.000002920 0.000001789 0.000005576 0.000032400 -0.000026596 0.000002170 -0.000007562 -0.000014857 0.000007230 0.000000551 0.000031468 -0.000008920 -0.000013973 0.000002011 -0.000008447 0.000018403 0.000010395 -0.000000113 -0.000006117 -0.000016706 0.000002931 0.000001414 -0.000002362 0.000014760 0.000009281 -0.000011726 0.000011263 -0.000002538 -0.000002911 -0.000016904 -0.000004351 -0.000008337 -0.000013325 -0.000005855 234.18799999999987 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000190383 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-763.inp" -scrdir="/scratch/" chk=000190383-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 000190383 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000228 0.000057 0.085311 0.027343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.479983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.3608185117 232 540 232 69 69 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 40 40 40 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 0 234.18799999999987 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328092 0.000000 2.449885 2.529660 0.000000 1.268927 1.403660 1.544986 0.000000 2.858728 3.764564 1.549920 2.536360 0.000000 2.769835 1.453339 3.870124 2.461445 4.934467 0.000000 3.713843 1.490081 2.985450 2.563588 4.358324 2.497310 0.000000 3.682302 2.500865 4.819470 3.482419 6.018099 1.441157 3.251373 0.000000 3.211933 3.325162 1.554395 2.512723 2.560197 4.589433 3.656666 5.149455 0.000000 4.724749 3.816572 6.175749 4.750795 7.267101 2.486073 4.537903 1.450006 6.556555 0.000000 3.197428 2.468070 4.605697 3.181948 5.353817 1.396711 3.430742 2.463606 5.601748 2.844974 0.000000 3.384164 4.116054 2.585951 3.127078 1.543399 5.121227 4.648655 6.419484 3.949801 7.534530 5.163213 0.000000 4.493842 2.531576 3.646346 3.403195 4.680938 3.315090 1.543577 4.329953 4.680784 5.398249 3.702628 4.489672 0.000000 4.139020 2.931085 4.831348 3.783960 6.188832 2.521451 3.393736 1.434243 4.728940 2.483204 3.788181 6.883471 4.771466 0.000000 4.977797 4.296642 6.649566 5.150073 7.540633 2.844164 5.100907 2.489738 7.299627 1.433534 2.449415 7.535975 5.621457 3.791055 0.000000 4.335225 3.783340 5.991022 4.516334 6.706041 2.454488 4.662125 2.855725 6.896127 2.457276 1.428301 6.479929 4.908942 4.288929 1.395993 0.000000 5.866729 4.985397 7.251545 5.900999 8.419487 3.793550 5.571427 2.485492 7.394979 1.434843 4.279653 8.826789 6.554447 2.837454 2.503907 3.775939 0.000000 5.383615 4.326863 6.133986 5.135889 7.490434 3.792327 4.675720 2.461256 5.834783 2.849601 4.924434 8.252835 6.030632 1.396544 4.282729 5.124745 2.449206 0.000000 6.145491 5.190949 7.240021 6.063225 8.520916 4.296031 5.630804 2.855367 7.098755 2.462713 5.126173 9.141592 6.822037 2.454307 3.778474 4.919743 1.395955 1.431456 0.000000 3.313634 2.658482 1.106340 2.193274 2.163507 4.090423 2.552111 5.093894 2.179953 6.463428 4.796862 2.758415 2.917751 5.117068 6.916821 6.216348 7.559963 6.434230 7.552748 0.000000 2.535190 4.088478 2.166657 2.705083 1.105534 5.060738 4.967477 6.046175 2.824025 7.213380 5.445363 2.177407 5.461386 6.225179 7.473938 6.694013 8.319785 7.460632 8.432606 3.067746 0.000000 3.887531 4.632851 2.168209 3.480645 1.108492 5.901328 5.002090 6.921656 2.702604 8.227796 6.403506 2.184469 5.293590 6.940131 8.578816 7.775287 9.327587 8.199716 9.321418 2.530962 1.786564 0.000000 3.986901 2.129671 2.627731 2.746780 4.091918 3.370223 1.103721 3.975075 2.972871 5.354278 4.412350 4.644179 2.191677 3.761410 6.057956 5.676734 6.264863 4.969255 6.111495 2.079699 4.774759 4.525665 0.000000 4.402871 2.100800 3.965389 3.381232 5.395910 2.561912 1.104805 2.857688 4.393835 4.034768 3.595384 5.729391 2.177816 2.868446 4.755396 4.585567 4.897621 3.987091 4.881516 3.600860 5.926882 6.037618 1.770919 0.000000 3.632429 3.143369 2.221191 2.788738 3.535466 4.342535 3.234825 4.664659 1.106413 6.094331 5.533608 4.789931 4.476644 4.015685 6.997069 6.763482 6.802692 5.032589 6.368971 2.543711 3.838767 3.732040 2.454485 3.749794 0.000000 2.996380 3.737273 2.192828 2.739359 2.821306 4.783838 4.395449 5.225945 1.104744 6.547031 5.763205 4.292267 5.503719 4.793331 7.295811 6.959563 7.318963 5.802383 7.011382 3.096510 2.636012 3.046309 3.866120 5.056669 1.787543 0.000000 4.184982 4.291510 2.198777 3.484903 2.791202 5.624425 4.395878 6.211030 1.105361 7.632297 6.600904 4.198850 5.249127 5.732337 8.375018 7.931302 8.452735 6.787198 8.097771 2.530392 3.183200 2.471038 3.551993 5.162720 1.790239 1.791940 0.000000 3.135850 2.674409 4.358973 3.103407 4.863261 2.154010 3.568295 3.451290 5.586256 3.939576 1.094655 4.400247 3.485655 4.670906 3.438882 2.193187 5.374223 5.896936 6.194309 4.485236 5.029223 5.917418 4.504065 4.000768 5.694013 5.811090 6.497737 0.000000 4.166604 5.181580 3.542749 4.118823 2.196555 6.116756 5.753789 7.413690 4.748873 8.477277 6.052028 1.105279 5.539895 7.898587 8.401962 7.297889 9.776662 9.252882 10.121000 3.771020 2.536881 2.516760 5.723616 6.834175 5.686007 4.967216 4.860890 5.228952 0.000000 4.097564 4.240070 2.847993 3.538074 2.204804 5.334585 4.420073 6.663077 4.245020 7.809149 5.389634 1.107779 3.970691 7.111570 7.817335 6.740997 9.113083 8.498599 9.415318 2.565883 3.109283 2.566339 4.383353 5.514977 4.955784 4.825624 4.381412 4.590892 1.786485 0.000000 2.870481 3.701259 2.871586 2.822757 2.192655 4.451368 4.450390 5.804142 4.330657 6.787963 4.277605 1.105110 4.274744 6.462946 6.645513 5.523262 8.129958 7.831630 8.582870 3.138081 2.513708 3.105222 4.696812 5.462450 5.056151 4.571998 4.817281 3.448912 1.783096 1.794387 0.000000 4.675566 2.787784 4.364463 3.786972 5.288839 3.087616 2.190364 4.140557 5.492753 4.967533 3.114733 4.901657 1.104221 4.871991 4.955687 4.157533 6.190629 6.090876 6.666483 3.797448 5.961500 6.031566 3.107339 2.533418 5.306680 6.198066 6.164190 2.884100 5.908486 4.459992 4.454316 0.000000 4.307760 2.830779 3.203736 3.251326 3.949462 3.811211 2.198975 5.006472 4.448415 6.117519 4.053088 3.564154 1.104986 5.473728 6.243894 5.360982 7.350666 6.803462 7.643684 2.396475 4.824940 4.512016 2.556599 3.104087 4.498228 5.286856 4.897903 3.565915 4.568575 2.924557 3.470821 1.789395 0.000000 5.527980 3.480002 4.408588 4.376597 5.471933 4.241935 2.189739 5.069445 5.271089 6.103471 4.685227 5.310985 1.105819 5.347247 6.398418 5.790188 7.141092 6.493307 7.309552 3.523711 6.336126 5.931467 2.533593 2.509639 4.950298 6.194931 5.697682 4.524191 6.328158 4.642052 5.227552 1.789868 1.791903 0.000000 3.821710 2.573663 4.036490 3.260721 5.467650 2.749222 2.896643 2.183986 3.755039 3.471591 4.136795 6.308636 4.408990 1.095163 4.668243 4.927512 3.932187 2.167318 3.450333 4.306362 5.575876 6.111123 2.977247 2.567517 2.958145 3.912457 4.709935 4.835292 7.329888 6.505050 6.047824 4.751677 5.010240 4.948420 0.000000 5.977263 5.392924 7.734673 6.224975 8.587777 3.940608 6.159979 3.478805 8.369103 2.186025 3.447846 8.539846 6.621223 4.665837 1.096462 2.169069 2.728778 4.916352 4.119153 8.009927 8.478771 9.638332 7.125077 5.752399 8.055156 8.323196 9.450965 4.350698 9.367599 8.834052 7.609580 5.886073 7.260900 7.352847 5.620414 0.000000 4.995634 4.651232 6.698266 5.266572 7.237453 3.437473 5.501421 3.950727 7.729171 3.452948 2.184772 6.807248 5.512812 5.383850 2.166505 1.095184 4.666893 6.195522 5.897616 6.902250 7.212313 8.323628 6.538013 5.500743 7.687866 7.787192 8.735773 2.515465 7.523873 7.064191 5.776694 4.648559 5.860208 6.386445 6.004103 2.506089 0.000000 6.733669 5.952384 8.255616 6.856547 9.365997 4.667499 6.550253 3.474531 8.452949 2.184740 4.911698 9.692601 7.422158 3.934111 2.725197 4.115208 1.096696 3.448131 2.168029 8.567851 9.231223 10.308019 7.298759 5.866309 7.888237 8.345488 9.520412 5.989977 10.612620 9.992588 8.929203 6.948546 8.224478 7.999868 5.028735 2.489715 4.822945 0.000000 5.991087 4.974581 6.470950 5.678466 7.862009 4.682295 5.180945 3.454588 5.918509 3.945038 5.903193 8.771320 6.610062 2.164327 5.378025 6.195952 3.435377 1.095630 2.189586 6.763981 7.838444 8.456876 5.260164 4.498541 5.021377 5.873910 6.769877 6.825455 9.765489 9.003773 8.464184 6.812375 7.365263 6.974462 2.499739 5.993262 7.273745 4.346050 0.000000 7.166565 6.259003 8.237597 7.106043 9.529592 5.391529 6.639291 3.950799 7.984955 3.457025 6.196515 10.202721 7.840989 3.440327 4.666861 5.896163 2.165914 2.191279 1.095510 8.556036 9.414014 10.298512 7.060511 5.840235 7.209749 7.858645 8.950378 7.272315 11.176995 10.482861 9.659718 7.695853 8.689007 8.266109 4.347878 4.823515 6.824260 2.503183 2.513363 0.000000 C17H21NO 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 0 234.18799999999987 AuxInfo=1/0/N:12,13,9,5,7,19,18,16,17,15,14,11,3,10,8,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:40O1NCC3CC3CC3CC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s2;s2;s6;s3;s8;s6;s5;s7;s8;s10;s11s15;s10;s14;s17s18;s3;s5;s5;s7;s7;s9;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6597982 0.2370290 0.2122586 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= 12246 NPrTT= 61887 LenC2= 11128 LenP2D= 35906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.96D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.935307208845 -788.871831653870 0.063475554975 -789.163991780082 -0.292160126212 -789.112661370792 0.051330409291 -789.291074811956 -0.178413441164 -789.338523782249 -0.047448970293 -789.339031431088 -0.000507648840 -789.340081565700 -0.001050134612 -789.340115700040 -0.000034134339 -789.340119459346 -0.000003759307 -789.340063946820 0.000055512526 -789.340063965910 -0.000000019089 -789.340064202477 -0.000000236568 -789.340064315137 -0.000000112660 -789.340064352636 -0.000000037498 -789.340064354178 -0.000000001543 -789.340064354258 -0.000000000080 -789.340064354288 -0.000000000030 -789.340064354276 0.000000000012 -789.340064354 19 7.851767419854e+02 -4.669385804126e+03 1.677508179275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606158. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.77D+02 1.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.14D+02 2.03D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.04D-01 6.51D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.37D-04 8.05D-04. 68 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.49D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.88D-12 8.55D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 9.28D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.752 -11.791 210.776 -6.744 -7.300 131.389 413.013 -32.231 437.611 -19.304 -33.229 237.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627.700S 2017-10-23T10:50:21.000+02:00 -18.71992 -14.03050 -9.98834 -9.94525 -9.94279 -9.92062 -9.92011 -9.91018 -9.90989 -9.90971 -9.90932 -9.90925 -9.90908 -9.90882 -9.90804 -9.89577 -9.88945 -9.88547 -9.87575 -0.93619 -0.85550 -0.79312 -0.74780 -0.72744 -0.70514 -0.68547 -0.67508 -0.65785 -0.64796 -0.59241 -0.57930 -0.56692 -0.55689 -0.55371 -0.52125 -0.48780 -0.46515 -0.45567 -0.44750 -0.44699 -0.42763 -0.40653 -0.39776 -0.38848 -0.38369 -0.37700 -0.37583 -0.36858 -0.36637 -0.35701 -0.35354 -0.34549 -0.34329 -0.33791 -0.32566 -0.31694 -0.31294 -0.31162 -0.30181 -0.29818 -0.29366 -0.28606 -0.28152 -0.27740 -0.25708 -0.22492 -0.20845 -0.19465 -0.18845 -0.07512 -0.04404 -0.02034 -0.01007 0.04372 0.06658 0.06970 0.09091 0.09323 0.10154 0.10865 0.11595 0.11880 0.12261 0.12522 0.13118 0.13237 0.13418 0.14168 0.14376 0.14766 0.15177 0.15862 0.16565 0.16987 0.17554 0.18407 0.18851 0.19221 0.19769 0.20239 0.20572 0.21174 0.21515 0.22160 0.22484 0.22849 0.23595 0.24149 0.24957 0.25425 0.26180 0.27097 0.27608 0.27996 0.29001 0.29447 0.30078 0.30498 0.30975 0.31884 0.32155 0.33536 0.34689 0.34773 0.35981 0.36088 0.36479 0.36814 0.37443 0.37808 0.38172 0.38615 0.38771 0.39359 0.39926 0.41047 0.41466 0.41984 0.42162 0.42508 0.43182 0.43349 0.44369 0.45194 0.45927 0.48077 0.48514 0.49536 0.51346 0.51848 0.52530 0.54516 0.55580 0.56409 0.57616 0.58173 0.59463 0.60691 0.61768 0.62868 0.64455 0.66092 0.69134 0.69914 0.71316 0.72563 0.74305 0.77484 0.77849 0.80862 0.82983 0.84909 0.88016 0.88504 0.90230 0.91080 0.92598 0.94074 0.95567 0.96361 0.97824 0.99157 0.99684 1.00291 1.00951 1.02255 1.04314 1.05425 1.06625 1.07647 1.08862 1.11299 1.12275 1.12683 1.14368 1.15221 1.16791 1.17313 1.18276 1.20701 1.21339 1.22680 1.24821 1.27853 1.29221 1.32440 1.34320 1.37647 1.43027 1.47388 1.48624 1.55789 1.78202 22.29108 22.45684 22.47378 22.52842 22.56320 22.56945 22.57533 22.61988 22.62625 22.63276 22.66438 22.66765 22.68343 22.69618 22.72549 22.76693 22.79543 31.57262 41.60556 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250882 -0.289724 -0.145557 0.166121 -0.374970 0.380223 -0.400341 0.202118 -0.711969 0.403605 -0.358449 -0.704082 -0.662195 -0.355470 -0.462280 -0.244558 -0.428650 -0.264045 -0.241830 0.206699 0.233894 0.190379 0.226190 0.245648 0.203900 0.243873 0.219264 0.245930 0.217088 0.192895 0.237635 0.236376 0.218411 0.218469 0.244651 0.239866 0.228024 0.237788 0.227201 0.228756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.250882 -0.289724 0.061141 0.166121 0.049303 0.380223 0.071496 0.202118 -0.044933 0.403605 -0.112518 -0.056464 0.011061 -0.110818 -0.222415 -0.016534 -0.190862 -0.036844 -0.013074 0.00000 1.39642808e-01 -2.63157574e-01 1.44808449e+00 2.40751831e+02 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