Gaussian 09 GINC-KIMIK2034 CBGUSER 000093960 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13700.inp" -scrdir="/scratch/" chk=000093960.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093960 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 16 16 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 14 13 4 5 20 7 9 10 8 11 12 7 8 13 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.3633 1.4311 1.2237 1.4764 1.4765 1.0195 1.5427 1.5388 1.5468 1.5428 1.5466 1.539 1.5269 1.527 1.4988 1.0956 1.1001 1.0985 1.098 1.0999 1.0906 1.097 1.0963 1.0963 1.0968 1.0966 1.0967 1.0962 1.0967 1.0907 1.0962 1.097 1.0943 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 7 7 7 8 8 13 4 4 4 6 6 16 5 5 5 6 6 18 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 2 1 1 1 33 33 34 1 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 14 14 14 14 14 14 14 5 20 20 7 9 10 9 10 10 8 11 12 11 12 12 8 13 15 13 15 15 6 16 17 16 17 17 6 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 6 6 33 34 35 34 35 35 115.4489 117.9971 110.4546 110.4524 112.1007 111.8887 106.4074 111.3193 108.1654 106.6095 112.1462 106.4226 111.8565 108.1565 111.2965 106.6132 109.4626 109.9217 109.7024 109.2674 111.2979 107.1571 112.6976 109.0849 109.9788 109.0724 109.9252 105.843 112.7095 109.329 109.6261 110.529 108.7655 105.6344 113.2818 110.6554 111.4369 106.1077 108.0087 107.0154 111.1849 111.34 111.4546 107.4312 107.6575 107.5726 111.3188 111.198 111.449 107.442 107.5783 107.6555 113.2174 111.4519 110.662 108.0577 106.1025 107.0176 126.4141 109.5377 124.0481 110.2448 110.2389 108.122 110.712 108.7291 108.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 11 11 11 8 8 8 13 13 13 15 15 15 7 7 7 13 13 13 15 15 15 7 7 8 8 15 15 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 2 6 33 34 35 7 9 10 7 9 10 8 11 12 8 11 12 6 16 17 6 16 17 6 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 18 19 6 18 19 6 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 2 1 2 1 2 -0.0072 179.9661 61.2459 -61.2845 179.9838 45.4285 -80.4472 163.4849 173.7934 47.9176 -68.1503 -45.3611 -163.4411 80.4945 -173.727 68.193 -47.8714 -49.9524 71.3467 -172.9849 76.2334 -162.4675 -46.7992 -166.9591 -45.66 70.0083 74.5309 -166.4568 -47.5104 -51.7716 67.2406 -173.813 -169.5239 -50.5117 68.4347 -178.3865 -58.6284 61.4914 -57.7629 61.9952 -177.8851 62.05 -178.1918 -58.0721 49.7979 173.1414 -71.4994 166.8438 -69.8127 45.5466 -76.3625 46.981 162.3403 58.6922 178.4587 -61.4166 -61.9887 57.7777 177.9025 178.2279 -62.0057 58.1191 -74.8348 47.2349 166.198 51.4853 173.555 -67.4819 169.2167 -68.7136 50.2495 55.391 -65.9152 178.4534 175.4126 54.1064 -61.525 -67.0025 171.6914 56.06 -55.3044 -177.9781 66.481 -175.7258 61.6005 -53.9404 66.1312 -56.5425 -172.0834 -179.8639 0.1101 -59.724 120.25 60.9803 -119.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7572 LenP2D= 25326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.42D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00222 0.00236 0.00245 0.00266 0.00447 0.00528 0.00603 0.01171 0.01315 0.02283 0.02534 0.02662 0.03801 0.04231 0.04637 0.04756 0.04871 0.04983 0.05036 0.05244 0.05262 0.05311 0.05453 0.05467 0.05532 0.05544 0.05549 0.05555 0.05786 0.06270 0.06485 0.07098 0.07719 0.08281 0.08308 0.09418 0.10157 0.10768 0.10918 0.13479 0.13970 0.14299 0.15047 0.15112 0.15774 0.15939 0.15995 0.16000 0.16000 0.16002 0.16002 0.16006 0.16020 0.16040 0.16042 0.16113 0.16347 0.16412 0.16654 0.20105 0.23828 0.24476 0.25686 0.26316 0.26485 0.28032 0.28216 0.28498 0.28601 0.28842 0.29207 0.31531 0.33516 0.33702 0.33837 0.33872 0.33975 0.34002 0.34032 0.34047 0.34052 0.34073 0.34081 0.34095 0.34104 0.34129 0.34211 0.34294 0.34330 0.34345 0.34454 0.34778 0.35555 0.36690 0.38876 0.44289 0.50685 0.89086 RFO step: Lambda=-1.61264516D-08. 1 2 3 0.00713362 0.00005760 0.00000000 0.00004316 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.65096 2.80320 2.36702 2.81493 2.81330 1.94386 2.93557 2.95638 2.92982 2.93573 2.93064 2.95580 2.92146 2.94346 2.87398 2.08873 2.08905 2.09112 2.09031 2.09186 2.08464 2.09136 2.09111 2.08912 2.08526 2.09337 2.08538 2.08903 2.09321 2.08448 2.09077 2.09109 2.08447 2.08475 2.07690 2.01656 2.14211 1.95783 1.95767 1.89105 1.99885 1.85863 1.92860 1.89941 1.88411 1.88613 1.85905 2.00314 1.89756 1.93010 1.88439 1.91075 1.93482 1.94069 1.90003 1.90572 1.87094 1.96492 1.90693 1.90239 1.88800 1.92519 1.87414 1.95969 1.90578 1.89564 1.92217 1.88987 1.88919 1.96380 1.92856 1.92600 1.87950 1.88151 1.88169 1.93675 1.91977 1.93540 1.90172 1.88011 1.88884 1.91999 1.93807 1.93332 1.90349 1.88777 1.87993 1.96545 1.92251 1.92944 1.88097 1.87936 1.88340 2.13692 1.93399 2.21189 1.92487 1.92574 1.82962 1.90204 1.94044 1.94059 -0.02406 3.08981 1.05648 -1.04577 -3.13655 0.84743 -1.31401 2.88813 -3.02239 1.09935 -0.98169 -0.85508 -2.89140 1.30754 3.01468 0.97836 -1.10589 -0.87227 1.22576 -3.01432 1.33072 -2.85444 -0.81132 -2.88655 -0.78852 1.25459 1.19242 -2.98928 -0.90983 -0.94884 1.15264 -3.05109 -3.02407 -0.92259 1.15686 -3.07180 -0.96615 1.12253 -1.03667 1.06897 -3.12553 1.05705 -3.12049 -1.03180 0.88416 3.02123 -1.20528 2.89534 -1.25078 0.80590 -1.32182 0.81525 2.87192 0.96150 3.07037 -1.12469 -1.06718 1.04170 3.12982 3.12137 -1.05294 1.03518 -1.19233 0.90791 2.98783 0.94676 3.04699 -1.15627 3.02079 -1.16216 0.91776 1.00164 -1.10727 3.13084 3.09806 0.98915 -1.05593 -1.10560 3.06868 1.02360 -1.00929 -3.13705 1.08351 -3.12685 1.02857 -1.03405 1.11907 -1.00869 -3.07132 2.55361 -0.61718 -1.62679 1.48561 0.43257 -2.73822 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00012 0.00014 0.00014 0.00012 0.00014 0.00014 0.00010 0.00012 0.00012 0.00025 0.00025 0.00023 0.00025 0.00025 0.00023 0.00026 0.00025 0.00024 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00020 -0.00018 -0.00023 -0.00021 -0.00024 -0.00022 -0.00006 0.00009 0.00004 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00039 -0.00004 -0.00018 -0.00019 0.00001 0.00006 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00006 0.00001 -0.00005 -0.00001 -0.00005 -0.00003 0.00011 0.00002 -0.00036 -0.00033 0.00012 -0.00060 0.00074 0.00045 0.00013 0.00014 -0.00021 -0.00024 -0.00008 0.00028 0.00013 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-0.00002 0.00081 0.00091 0.00098 0.00020 0.00029 0.00036 -0.01703 -0.01742 -0.01806 -0.01845 -0.01726 -0.01764 2.65090 2.80329 2.36706 2.81488 2.81331 1.94386 2.93558 2.95639 2.92984 2.93571 2.93063 2.95576 2.92186 2.94342 2.87380 2.08854 2.08905 2.09118 2.09042 2.09181 2.08464 2.09136 2.09111 2.08913 2.08526 2.09337 2.08537 2.08903 2.09321 2.08447 2.09077 2.09110 2.08448 2.08474 2.07690 2.01653 2.14209 1.95785 1.95771 1.89108 1.99887 1.85866 1.92857 1.89935 1.88412 1.88608 1.85904 2.00308 1.89753 1.93021 1.88442 1.91039 1.93449 1.94081 1.89943 1.90646 1.87139 1.96506 1.90707 1.90217 1.88775 1.92511 1.87442 1.95983 1.90551 1.89578 1.92239 1.88972 1.88910 1.96380 1.92857 1.92600 1.87947 1.88153 1.88167 1.93674 1.91978 1.93538 1.90174 1.88010 1.88884 1.92001 1.93808 1.93330 1.90348 1.88778 1.87993 1.96542 1.92249 1.92946 1.88100 1.87939 1.88337 2.13697 1.93442 2.21141 1.92485 1.92576 1.82959 1.90204 1.94047 1.94060 -0.02399 3.08950 1.05659 -1.04566 -3.13644 0.84726 -1.31418 2.88792 -3.02247 1.09928 -0.98181 -0.85506 -2.89132 1.30763 3.01462 0.97836 -1.10588 -0.87222 1.22568 -3.01410 1.33079 -2.85449 -0.81109 -2.88652 -0.78862 1.25479 1.19296 -2.98877 -0.90932 -0.94832 1.15313 -3.05060 -3.02347 -0.92202 1.15743 -3.07179 -0.96611 1.12257 -1.03665 1.06903 -3.12547 1.05701 -3.12050 -1.03181 0.88449 3.02175 -1.20494 2.89563 -1.25030 0.80619 -1.32146 0.81580 2.87229 0.96177 3.07064 -1.12442 -1.06683 1.04204 3.13016 3.12158 -1.05273 1.03539 -1.19179 0.90845 2.98833 0.94728 3.04751 -1.15579 3.02136 -1.16159 0.91829 1.00163 -1.10737 3.13058 3.09686 0.98786 -1.05737 -1.10638 3.06781 1.02258 -1.00948 -3.13715 1.08349 -3.12604 1.02948 -1.03308 1.11927 -1.00840 -3.07095 2.53657 -0.63460 -1.64485 1.46716 0.41531 -2.75586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.048875 0.007137 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.222577e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 14 13 4 5 20 7 9 10 8 11 12 7 8 13 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4028 1.4834 1.2526 1.4896 1.4887 1.0286 1.5534 1.5644 1.5504 1.5535 1.5508 1.5641 1.546 1.5576 1.5208 1.1053 1.1055 1.1066 1.1061 1.107 1.1031 1.1067 1.1066 1.1055 1.1035 1.1078 1.1035 1.1055 1.1077 1.1031 1.1064 1.1066 1.1031 1.1032 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 3 3 3 7 7 9 3 3 3 8 8 11 7 7 7 8 8 13 4 4 4 6 6 16 5 5 5 6 6 18 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 2 1 1 1 33 33 34 1 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 14 14 14 14 14 14 14 5 20 20 7 9 10 9 10 10 8 11 12 11 12 12 8 13 15 13 15 15 6 16 17 16 17 17 6 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 6 6 33 34 35 34 35 35 115.5402 122.7336 112.1756 112.1661 108.3492 114.5256 106.4918 110.5006 108.828 107.9513 108.0673 106.5156 114.7713 108.7223 110.5866 107.9677 109.4776 110.8571 111.1935 108.8639 109.1899 107.1968 112.5819 109.2593 108.9987 108.1743 110.3054 107.3803 112.2821 109.1929 108.612 110.1322 108.2814 108.2425 112.5174 110.4986 110.3517 107.6876 107.8026 107.8127 110.9675 109.9945 110.8904 108.9604 107.7226 108.2223 110.0072 111.0431 110.7713 109.0619 108.1615 107.712 112.6121 110.1517 110.5488 107.7716 107.6793 107.911 122.4366 110.8095 126.7322 110.287 110.3369 104.8293 108.979 111.1793 111.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 5 5 5 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 7 7 7 9 9 9 3 3 3 11 11 11 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 11 11 11 8 8 8 13 13 13 15 15 15 7 7 7 13 13 13 15 15 15 7 7 8 8 15 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 2 6 33 34 35 7 9 10 7 9 10 8 11 12 8 11 12 6 16 17 6 16 17 6 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 18 19 6 18 19 6 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 2 1 2 1 -1.3787 177.0329 60.532 -59.9182 -179.711 48.5543 -75.2874 165.4777 -173.17 62.9883 -56.2466 -48.9927 -165.6648 74.9164 172.7282 56.056 -63.3628 -49.9774 70.2308 -172.7076 76.2447 -163.5471 -46.4855 -165.3869 -45.1787 71.8829 68.3206 -171.2733 -52.1293 -54.3644 66.0416 -174.8143 -173.2666 -52.8606 66.2834 -176.0011 -55.3566 64.3165 -59.397 61.2475 -179.0795 60.5647 -178.7908 -59.1178 50.6584 173.1036 -69.0576 165.8906 -71.6642 46.1746 -75.7348 46.7104 164.5492 55.0898 175.9193 -64.4403 -61.1446 59.6848 179.3253 178.8413 -60.3292 59.3112 -68.3153 52.0192 171.1899 54.2452 174.5796 -66.2496 173.0786 -66.5869 52.5838 57.3899 -63.4419 179.3837 177.5058 56.6739 -60.5004 -63.346 175.8222 58.6478 -57.828 -179.7398 62.0805 -179.1554 58.9328 -59.247 64.118 -57.7938 -175.9735 146.3108 -35.3619 -93.2081 85.1191 24.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 178.12319999999994 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310131 0.000000 5.088330 4.923505 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5.189793 6.789036 4.609937 5.084748 6.044883 2.653758 2.919471 3.675730 5.328341 6.581905 5.691626 6.761421 5.653740 6.027889 1.799076 0.000000 6.655980 6.607201 2.726966 4.203124 2.202372 4.757291 4.970853 3.499960 4.926351 4.959746 1.107681 2.756758 5.981985 7.938654 5.035151 5.119206 6.010717 3.841172 3.678803 2.480322 4.977996 5.994214 4.771647 6.028183 4.905241 4.901747 1.790742 1.787202 0.000000 4.355927 5.347501 2.944421 3.241723 2.233838 2.914581 3.625562 2.800899 2.902403 4.727812 3.504265 1.103061 4.219198 5.811198 2.272485 4.504015 4.206492 2.931263 3.862336 3.346551 2.108302 3.843239 3.187761 5.331140 5.301558 4.990479 4.374704 3.761651 3.809380 0.000000 5.908837 6.555483 2.788930 3.664404 2.205220 4.160812 4.547801 3.522676 3.516484 4.852407 2.812766 1.106387 5.570484 7.347395 3.843898 5.227939 5.311193 3.745041 4.347638 2.653710 3.167929 4.599544 3.278479 5.689941 5.335526 4.778460 3.810244 3.196615 2.594498 1.784891 0.000000 4.910234 5.901691 3.508058 4.387131 2.210442 3.751867 4.701593 2.866853 4.467233 5.787665 2.702196 1.106559 4.852712 6.225755 3.433171 5.311951 5.511627 2.552701 3.770163 3.802447 3.840901 5.491918 4.610252 6.582346 6.109185 6.000922 3.739195 2.487323 3.007830 1.783979 1.789300 0.000000 2.133501 2.708865 6.997247 6.456834 6.548823 4.150439 4.995913 5.114293 6.842279 7.460025 7.607579 6.945043 2.736476 1.103054 4.303653 5.137427 4.784290 4.983773 5.272375 8.008916 6.358650 6.868900 7.911189 7.382282 7.529545 8.477785 7.666289 7.591865 8.609736 6.419019 7.993693 7.040344 0.000000 2.134238 2.718090 6.782934 6.625446 6.054443 4.116707 5.245768 4.529434 7.233616 7.721467 6.816298 6.538250 2.732854 1.103200 4.441798 5.243769 5.410765 4.139196 4.544351 7.789276 6.722759 7.517724 8.221115 7.888121 7.639449 8.700405 6.835603 6.598523 7.883231 6.258686 7.637761 6.417209 1.795911 0.000000 2.059825 3.795026 7.269162 6.972517 6.489828 4.465594 5.704757 5.129275 7.191158 8.222036 7.468940 6.564578 3.321894 1.099050 4.336620 6.030209 5.685028 4.635887 5.505928 8.233195 6.476940 7.401143 8.166885 8.307884 8.375950 9.138046 7.728051 7.228606 8.444489 6.043185 7.638557 6.403178 1.816762 1.816975 0.000000 0.9474405 0.4394572 0.3679777 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7532 LenP2D= 25125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.713829554852 -635.857365814933 -0.143536260081 -635.989960427938 -0.132594613005 -634.959581823591 1.030378604347 -636.003046777205 -1.043464953614 -636.118396995230 -0.115350218025 -636.119876695015 -0.001479699785 -636.120168256963 -0.000291561949 -636.120209365481 -0.000041108517 -636.120211141889 -0.000001776408 -636.120210641576 0.000000500314 -636.120210901379 -0.000000259803 -636.120210810747 0.000000090632 -636.120210992639 -0.000000181892 -636.120211001390 -0.000000008751 -636.120211001550 -0.000000000160 -636.120211001574 -0.000000000024 -636.120211001591 -0.000000000017 -636.120211002 18 6.337272557049e+02 -3.501809121806e+03 1.222498117932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09993157e-01 -6.77949038e-01 6.55876409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 -0.000677359 -0.016431501 0.009781575 0.027133337 0.030493087 -0.020694694 0.018680198 0.003552946 -0.010058104 -0.010784098 0.014292187 -0.003071880 -0.007795765 -0.015349408 -0.006934094 -0.006398026 0.005070298 -0.002386440 -0.004503506 -0.001070938 -0.002625222 -0.005739532 -0.006668601 0.000028346 0.003023404 0.007618188 0.008843643 0.002317235 0.001789818 -0.002998895 0.002860389 -0.000631443 -0.003437111 0.006625613 -0.007323117 0.007731658 -0.031662166 -0.010481561 0.014816790 0.024265099 -0.003303318 -0.001934861 -0.001329388 -0.004429064 0.007808909 0.000517522 -0.000912026 -0.003804805 -0.001353588 0.003986425 0.002551444 0.000470735 -0.003459519 0.003486420 -0.001950787 0.002351193 -0.005887643 -0.008779905 -0.001387398 -0.001054679 0.004132785 -0.005935296 0.004927693 0.000245370 0.006928052 0.001291007 -0.006157844 -0.002536104 0.000010736 0.001522072 0.005979372 0.003050363 0.001590688 -0.003238126 -0.004197115 -0.006692907 -0.001347578 0.001716680 0.000180170 0.004172600 -0.003828471 0.003400333 -0.005811015 0.002271243 -0.006461689 -0.001034785 0.001653826 0.002034101 0.005993745 0.005807164 -0.006457451 0.000610634 0.000119613 0.002452546 -0.006646156 0.000499934 0.003772664 0.006652922 -0.000674322 0.003009172 0.003929471 -0.005911405 -0.001489424 -0.005423986 0.003102694 0.031662166 0.008208414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -636.133350672371 -636.133515531736 -0.000164859365 -636.133516429959 -0.000000898223 -636.133516681276 -0.000000251317 -636.133512185896 0.000004495380 -636.133517412401 -0.000005226504 -636.133517461912 -0.000000049511 -636.133517507011 -0.000000045099 -636.133517507893 -0.000000000882 -636.133517507925 -0.000000000032 -636.133517507913 0.000000000012 -636.133517508 11 6.328882856550e+02 -3.469338066898e+03 1.206858996048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803417 -18.755698 -13.967515 -10.020739 -9.947530 -9.937144 -9.934967 -9.914041 -9.894542 -9.887891 -9.878894 -9.878480 -9.877839 -9.876131 -1.002140 -0.924471 -0.825252 -0.729999 -0.726720 -0.663459 -0.647619 -0.615978 -0.608331 -0.607755 -0.571829 -0.513557 -0.496888 -0.473138 -0.440734 -0.434843 -0.422861 -0.408568 -0.405788 -0.391046 -0.385781 -0.373999 -0.368705 -0.365026 -0.355144 -0.347447 -0.339487 -0.336006 -0.333119 -0.316451 -0.310229 -0.306081 -0.304022 -0.299475 -0.284034 -0.279388 -0.269578 -0.268613 -0.253268 -0.221286 -0.159101 -0.041717 0.043893 0.062036 0.086025 0.088484 0.096048 0.112522 0.114859 0.118853 0.122756 0.125473 0.132646 0.137528 0.144364 0.153391 0.157432 0.159035 0.165086 0.172768 0.174902 0.175981 0.178645 0.184997 0.187003 0.192085 0.202162 0.206558 0.211949 0.224240 0.231159 0.235321 0.237213 0.238561 0.249173 0.256812 0.273417 0.279570 0.282054 0.285473 0.293446 0.309412 0.313958 0.316740 0.330453 0.337315 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85925 0.95434 0.89145 0.98666 1.23085 1.19048 0.17742 0.44681 0.39997 1.13253 0.85915 0.97682 0.85188 1.28136 1.03518 1.06045 0.41136 0.34907 0.27634 1.15929 0.83102 0.81769 0.81200 0.93091 0.90022 1.22909 0.13646 0.07256 0.49642 1.17445 0.81401 0.73409 0.47238 0.87144 0.79630 0.85619 0.04870 -0.03798 -0.02551 1.17445 0.81401 0.73482 0.46970 0.84816 0.80838 0.86708 0.04936 -0.03969 -0.02709 1.17427 0.81398 0.72237 0.61116 0.84218 0.87740 0.92429 0.05134 0.01476 0.14706 1.17429 0.81413 0.72202 0.66116 0.85612 0.87677 0.93128 0.06798 0.15066 0.21451 1.17431 0.81409 0.72431 0.65782 0.86907 0.87357 0.91264 0.09689 0.15039 0.18279 1.17428 0.81423 0.72527 0.69670 0.91027 0.91622 0.87162 0.23322 0.22440 0.15185 1.17427 0.81421 0.72628 0.70641 0.89724 0.89233 0.91180 0.20029 0.19421 0.22589 1.17427 0.81421 0.72626 0.70709 0.90527 0.89612 0.89999 0.21684 0.19855 0.20426 1.17428 0.81423 0.72517 0.69777 0.91199 0.90938 0.87770 0.23058 0.21703 0.15821 1.17469 0.81372 0.80450 0.28849 0.89765 0.73473 0.78744 0.05972 0.15388 0.10083 1.17437 0.81433 0.75122 0.67021 0.68027 0.97817 0.97126 0.06749 0.20346 0.19366 0.51395 0.23074 0.51043 0.25096 0.51395 0.28539 0.51399 0.27783 0.51143 0.26332 0.50665 0.25471 0.51515 0.27087 0.51081 0.27677 0.51077 0.28439 0.51069 0.28245 0.50961 0.25198 0.51120 0.28748 0.50961 0.25240 0.51072 0.28302 0.51097 0.28580 0.51496 0.27027 0.51069 0.28424 0.51083 0.27681 0.50992 0.24872 0.51012 0.25044 0.51330 0.25505 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 O O N 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 -0.269661 -0.234141 -0.385653 0.295934 0.300830 -0.178822 -0.468896 -0.455885 -0.718066 -0.742948 -0.742884 -0.716348 0.184347 -0.504443 0.255312 0.238602 0.200659 0.208175 0.225256 0.238638 0.213972 0.212416 0.204841 0.206861 0.238414 0.201326 0.237993 0.206267 0.203237 0.214777 0.205078 0.212365 0.241355 0.239440 0.231653 0.00000 -1.62602192e-01 -4.39201682e-01 7.36449323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4133 -1.1163 1.8719 2.2183 -76.2770 -86.2032 -92.8536 -2.8870 3.1788 3.2491 8.8343 -1.0920 -7.7423 -2.8870 3.1788 3.2491 67.3858 12.6722 -0.1775 6.1468 -9.9223 19.4575 3.5346 1.4342 2.5650 7.5886 -2258.0540 -1184.7278 -555.1103 -30.9133 43.9120 -10.9618 -5.7080 0.8566 -12.0983 -658.0807 -576.1652 -303.0570 13.2775 1.3263 -15.1288 0 -636.1335175 7.298E-9 1.04E-5 6.5680785,-0.811863,-5.7562155,-2.1464207,2.363358,2.4156419 C01 [X(C11H21N1O2)] -0.1626022 -0.4392017 0.7364493 @ 0.000005522 0.000011370 0.000010525 0.000003521 -0.000012003 -0.000001535 0.000005617 0.000001168 -0.000002460 0.000006180 0.000002536 -0.000003091 -0.000009498 -0.000001916 0.000005952 0.000007422 0.000052088 0.000048527 -0.000011797 -0.000017681 -0.000017259 0.000029240 -0.000002264 -0.000016504 -0.000008112 -0.000003915 -0.000002878 -0.000000444 -0.000003998 -0.000002800 0.000010294 -0.000000371 -0.000007307 0.000003657 -0.000000141 -0.000006135 -0.000020940 0.000015530 0.000009281 -0.000008834 -0.000016376 0.000006067 -0.000003555 -0.000018357 -0.000011431 0.000012447 0.000003506 0.000011513 -0.000002534 0.000002590 0.000005933 -0.000002950 -0.000008695 0.000003929 -0.000005350 -0.000001891 -0.000005373 0.000002042 -0.000002348 -0.000007719 -0.000005958 -0.000002367 -0.000001215 -0.000005786 -0.000003344 -0.000001296 -0.000005916 -0.000002175 -0.000003405 -0.000000560 -0.000001309 -0.000001658 0.000002874 0.000001507 -0.000003404 -0.000001240 -0.000001012 -0.000005946 0.000005333 0.000000240 -0.000006046 0.000004198 -0.000000326 -0.000005318 0.000004579 0.000001331 -0.000008594 -0.000006616 -0.000002163 -0.000004154 -0.000002719 -0.000002515 -0.000008497 -0.000001309 -0.000001570 -0.000003430 -0.000003088 0.000008395 0.000012879 0.000006480 0.000005509 0.000009774 -0.000002200 0.000000965 0.000013075 178.12319999999994 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000093960 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14668.inp" -scrdir="/scratch/" chk=000093960-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 000093960 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 16 16 14 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 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 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 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 (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| 0.000109 0.000031 0.028106 0.006552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.4572694527 182 420 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 178.12319999999994 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328481 0.000000 5.238957 4.864360 0.000000 4.927389 4.453692 1.489597 0.000000 4.588313 4.674526 1.488734 2.614098 0.000000 2.407652 2.482045 2.878271 2.578297 2.583522 0.000000 3.682691 2.946879 2.467589 1.553436 3.007749 1.545973 0.000000 3.236211 3.259029 2.462581 3.004833 1.553522 1.557610 2.534175 0.000000 5.269761 5.351073 2.569260 1.564448 3.369851 3.233135 2.561817 3.902273 0.000000 6.192522 5.259908 2.435945 1.550393 3.855060 3.905612 2.524169 4.290988 2.519194 0.000000 5.699977 5.602021 2.435993 3.856370 1.550829 3.914132 4.299516 2.522925 4.752481 4.767284 0.000000 4.843714 5.583227 2.571810 3.370602 1.564141 3.231026 3.896351 2.562968 3.409000 4.755159 2.519561 0.000000 1.402828 1.252575 4.285280 3.918402 3.903313 1.520845 2.525317 2.504185 4.586005 5.030481 5.011947 4.560280 0.000000 1.483388 2.728910 6.608433 6.276492 5.951127 3.779303 4.907221 4.501455 6.676390 7.428474 6.925628 6.265192 2.441872 0.000000 2.413308 3.288720 3.261356 2.873214 2.854124 1.105310 2.201648 2.186245 2.959488 4.338419 4.316454 2.926739 2.128068 3.886009 0.000000 4.073900 2.682877 2.790660 2.183600 3.387709 2.162922 1.105475 2.772940 3.500103 2.632920 4.380898 4.578918 2.720045 5.104154 3.093557 0.000000 3.803123 3.116521 3.421300 2.181032 4.019560 2.191318 1.106576 3.504365 2.681427 2.849699 5.378466 4.691791 2.784311 4.910085 2.540286 1.782529 0.000000 3.013393 3.602176 3.418948 4.018351 2.183312 2.199031 3.500217 1.106145 4.702008 5.371392 2.848724 2.687843 2.740864 4.176660 2.512025 3.778680 4.357253 0.000000 3.690341 3.039120 2.766263 3.365788 2.176352 2.175600 2.766314 1.106963 4.568386 4.347630 2.627928 3.498812 2.715238 4.733329 3.086763 2.544172 3.779468 1.793192 0.000000 6.217079 5.886773 1.028645 2.105638 2.104755 3.872568 3.387125 3.382781 2.844059 2.629980 2.628333 2.850162 5.306119 7.608593 4.131603 3.693607 4.242730 4.242252 3.668479 0.000000 4.659087 5.205478 2.939727 2.232997 3.238800 2.921089 2.798850 3.635792 1.103146 3.503447 4.722590 2.895513 4.243239 6.095647 2.303898 3.862856 2.924677 4.221810 4.503229 3.337561 0.000000 5.565565 5.539224 3.506406 2.210177 4.385976 3.749754 2.863037 4.705885 1.106699 2.703310 5.785806 4.465079 4.885731 6.872897 3.471640 3.762708 2.542599 5.519223 5.300712 3.798318 1.784255 0.000000 6.253462 6.368498 2.789156 2.208194 3.667646 4.166222 3.523794 4.556284 1.106567 2.812793 4.851406 3.526410 5.593786 7.691056 3.873532 4.354499 3.739381 5.326257 5.216521 2.649398 1.785456 1.788441 0.000000 6.355039 5.357718 3.414523 2.202848 4.745830 4.272910 2.769747 4.977250 2.768858 1.105514 5.784173 5.542468 5.216120 7.506042 4.638690 2.911652 2.652039 6.037931 5.054546 3.676664 3.762044 2.489150 3.196530 0.000000 6.359306 5.090175 2.637541 2.188911 3.986706 4.112596 2.769578 4.286131 3.490519 1.103474 4.634806 5.165368 5.074592 7.496394 4.778244 2.422337 3.261664 5.390822 4.060550 2.893972 4.373570 3.739879 3.810951 1.797929 0.000000 7.096252 6.311862 2.727371 2.203565 4.203229 4.751983 3.501781 4.964467 2.756456 1.107765 4.958934 4.934436 5.999398 8.394991 5.057648 3.687337 3.840613 6.007607 5.085615 2.482245 3.808669 3.009141 2.594345 1.787426 1.791450 0.000000 5.940464 5.411482 2.635997 3.987890 2.189504 4.123970 4.300005 2.767305 5.162825 4.632646 1.103533 3.490900 5.063760 7.060696 4.764108 4.100994 5.404824 3.257615 2.412870 2.888544 5.298385 6.108217 5.331981 5.652955 4.248484 4.899441 0.000000 5.663253 5.827310 3.414829 4.747417 2.204156 4.283590 4.984876 2.771603 5.541783 5.784011 1.105469 2.768517 5.189792 6.789035 4.609936 5.084747 6.044882 2.653758 2.919471 3.675730 5.328341 6.581905 5.691625 6.761421 5.653740 6.027888 1.799076 0.000000 6.655980 6.607200 2.726966 4.203123 2.202371 4.757291 4.970853 3.499960 4.926351 4.959745 1.107680 2.756757 5.981985 7.938653 5.035150 5.119206 6.010717 3.841172 3.678803 2.480321 4.977995 5.994214 4.771646 6.028183 4.905240 4.901747 1.790742 1.787202 0.000000 4.355927 5.347501 2.944422 3.241724 2.233839 2.914582 3.625562 2.800900 2.902403 4.727812 3.504266 1.103061 4.219199 5.811198 2.272485 4.504015 4.206492 2.931263 3.862337 3.346551 2.108302 3.843240 3.187762 5.331141 5.301559 4.990479 4.374705 3.761651 3.809379 0.000000 5.908837 6.555482 2.788931 3.664404 2.205220 4.160812 4.547801 3.522676 3.516484 4.852407 2.812767 1.106387 5.570483 7.347394 3.843897 5.227939 5.311193 3.745040 4.347638 2.653710 3.167929 4.599544 3.278479 5.689941 5.335526 4.778461 3.810245 3.196615 2.594498 1.784890 0.000000 4.910234 5.901690 3.508058 4.387130 2.210442 3.751867 4.701593 2.866853 4.467234 5.787665 2.702196 1.106558 4.852712 6.225754 3.433170 5.311951 5.511627 2.552700 3.770163 3.802447 3.840901 5.491918 4.610252 6.582347 6.109185 6.000922 3.739195 2.487323 3.007830 1.783979 1.789300 0.000000 2.133501 2.708866 6.997247 6.456835 6.548824 4.150439 4.995913 5.114294 6.842280 7.460025 7.607580 6.945044 2.736477 1.103054 4.303654 5.137428 4.784291 4.983773 5.272375 8.008916 6.358650 6.868901 7.911190 7.382283 7.529546 8.477785 7.666290 7.591864 8.609736 6.419020 7.993692 7.040343 0.000000 2.134237 2.718090 6.782934 6.625446 6.054444 4.116706 5.245767 4.529435 7.233617 7.721467 6.816298 6.538251 2.732854 1.103200 4.441798 5.243769 5.410765 4.139196 4.544350 7.789276 6.722759 7.517725 8.221115 7.888121 7.639449 8.700404 6.835604 6.598523 7.883231 6.258686 7.637761 6.417208 1.795911 0.000000 2.059825 3.795026 7.269162 6.972517 6.489828 4.465594 5.704757 5.129275 7.191158 8.222035 7.468941 6.564578 3.321894 1.099050 4.336620 6.030209 5.685027 4.635887 5.505928 8.233195 6.476939 7.401142 8.166885 8.307884 8.375950 9.138045 7.728052 7.228606 8.444489 6.043185 7.638556 6.403177 1.816762 1.816975 0.000000 C11H21NO2 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 0 178.12319999999994 AuxInfo=1/0/N:9,10,11,12,14,7,8,6,13,4,5,3,2,1/E:(1,2,3,4)(6,7)(10,11)/CRV:9.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s4;s5;s5;s1s2s6;s1;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9474404 0.4394572 0.3679777 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= 8001 NPrTT= 39697 LenC2= 7532 LenP2D= 25125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.55D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.742251619332 -635.875471017822 -0.133219398490 -635.961964460463 -0.086493442641 -635.218426102281 0.743538358182 -636.064242092034 -0.845815989753 -636.121469878055 -0.057227786021 -636.132950343513 -0.011480465459 -636.133465481799 -0.000515138285 -636.133511259039 -0.000045777241 -636.133513622539 -0.000002363500 -636.133482809485 0.000030813055 -636.133483140837 -0.000000331353 -636.133482936646 0.000000204192 -636.133483205423 -0.000000268778 -636.133483211370 -0.000000005947 -636.133483211533 -0.000000000163 -636.133483211555 -0.000000000022 -636.133483211565 -0.000000000010 -636.133483212 18 6.328884556710e+02 -3.469338339478e+03 1.206859131143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743828. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.25D+02 4.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 2.50D+01 2.00D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 4.04D-02 1.80D-02. 105 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 1.11D-05 3.39D-04. 48 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 6.55D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 5.41D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.301 -1.924 131.241 -2.250 2.520 115.064 212.442 -0.546 204.228 -2.870 15.898 208.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2120.500S 2017-06-29T19:58:57.000+02:00 -18.80342 -18.75570 -13.96749 -10.02074 -9.94753 -9.93714 -9.93496 -9.91404 -9.89454 -9.88789 -9.87889 -9.87848 -9.87784 -9.87613 -1.00214 -0.92447 -0.82525 -0.73000 -0.72672 -0.66346 -0.64762 -0.61598 -0.60833 -0.60775 -0.57183 -0.51356 -0.49689 -0.47314 -0.44073 -0.43484 -0.42286 -0.40857 -0.40579 -0.39105 -0.38578 -0.37400 -0.36871 -0.36503 -0.35514 -0.34745 -0.33949 -0.33601 -0.33312 -0.31645 -0.31023 -0.30608 -0.30402 -0.29947 -0.28403 -0.27939 -0.26958 -0.26861 -0.25327 -0.22129 -0.15909 -0.04172 0.04389 0.06204 0.08602 0.08849 0.09605 0.11252 0.11486 0.11885 0.12276 0.12547 0.13265 0.13753 0.14436 0.15339 0.15743 0.15903 0.16509 0.17277 0.17490 0.17598 0.17864 0.18500 0.18701 0.19209 0.20216 0.20656 0.21195 0.22424 0.23116 0.23532 0.23721 0.23856 0.24917 0.25681 0.27342 0.27957 0.28206 0.28548 0.29344 0.30942 0.31396 0.31674 0.33045 0.33731 0.34261 0.35317 0.36628 0.37789 0.38555 0.39841 0.39974 0.40633 0.41245 0.43638 0.43985 0.47257 0.48184 0.48272 0.49753 0.50298 0.52268 0.54698 0.55193 0.55684 0.56275 0.63521 0.66384 0.68969 0.69904 0.73038 0.73952 0.77319 0.80681 0.83041 0.84072 0.85067 0.85945 0.88771 0.91033 0.91711 0.95698 0.97293 0.97680 1.01841 1.02848 1.03735 1.04197 1.05180 1.05438 1.07162 1.08281 1.09201 1.10197 1.10436 1.12401 1.12962 1.14408 1.16187 1.19202 1.20277 1.22292 1.25092 1.27431 1.29296 1.30172 1.33627 1.37832 1.50199 1.51175 1.56143 1.67982 1.74455 22.42156 22.50760 22.55111 22.56049 22.62403 22.64011 22.65529 22.65979 22.68164 22.70499 22.71731 31.56745 41.51137 41.55713 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 O O N 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 -0.269667 -0.234142 -0.385599 0.295887 0.300860 -0.178804 -0.468804 -0.455978 -0.718125 -0.742917 -0.742881 -0.716352 0.184360 -0.504440 0.255308 0.238578 0.200643 0.208193 0.225256 0.238629 0.213981 0.212417 0.204862 0.206851 0.238394 0.201316 0.237990 0.206272 0.203240 0.214779 0.205078 0.212366 0.241360 0.239435 0.231653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.269667 -0.234142 -0.146970 0.295887 0.300860 0.076504 -0.029582 -0.022529 -0.086865 -0.096355 -0.095379 -0.084130 0.184360 0.208008 0.00000 1.57143444e-01 4.16167231e-01 7.50854815e-01 1.48301284e+02 -1.92364949e+00 1.31241464e+02 -2.25045114e+00 2.51994553e+00 1.15063628e+02 -9.9151 -0.0010 -0.0004 0.0000 2.7856 6.5898 10.5054 75.3646 87.7634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5865 75.3513 87.7618 101.9555 118.1800 131.0170 173.5313 198.3584 216.1005 231.2337 234.6660 245.8050 256.2161 276.9761 297.9500 307.1388 323.0399 340.1255 394.8505 402.0750 437.8002 444.3254 474.7958 488.8774 555.5462 563.7642 675.5444 691.1306 765.4194 784.7665 856.8041 867.7312 881.2760 894.7698 905.7016 914.9830 927.8469 942.3402 976.9831 986.0525 996.6453 1017.3183 1038.2815 1081.4950 1092.5992 1112.2900 1121.9667 1147.5552 1164.2340 1178.3103 1195.3612 1202.4979 1240.9940 1274.8940 1286.1085 1292.2472 1299.4113 1323.1069 1358.1878 1362.5106 1370.4622 1380.9704 1387.9175 1421.2425 1434.8636 1446.4201 1451.7499 1453.7710 1455.9494 1460.7449 1464.3875 1464.9695 1468.1086 1478.1858 1480.9150 1487.7879 1494.0525 1641.1876 2969.3925 2970.0799 2973.7860 2975.9889 2990.6029 2998.1528 3002.6694 3023.7673 3054.2499 3058.0400 3059.9170 3065.1221 3066.4257 3068.5824 3082.2973 3091.4662 3092.5110 3094.4991 3103.4433 3147.0304 3438.0575 5.2908 3.2239 1.4036 2.0209 2.5192 2.4738 1.0800 3.6218 1.2318 2.0405 1.7265 1.5777 2.3479 1.8618 1.5354 2.6170 3.6042 2.4581 2.2516 2.5668 1.5364 1.9617 2.9361 3.0576 2.6346 2.5629 5.2182 5.9702 3.6408 3.2347 2.7778 1.7169 2.4734 2.7958 1.4882 1.6421 1.9347 2.3673 1.7325 1.3069 1.9178 1.8654 1.7864 1.5050 2.8753 1.2759 3.0684 1.4415 2.1370 2.9190 2.4202 2.9433 2.2099 2.3303 1.4191 1.6285 1.4951 1.3394 1.5896 1.2097 1.2159 1.2185 1.2100 1.1864 1.1962 1.0927 1.0504 1.0733 1.0501 1.0621 1.0505 1.0597 1.0592 1.0598 1.0561 1.1452 1.0624 9.0428 1.0362 1.0363 1.0364 1.0370 1.0585 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