Gaussian 09 GINC-KIMIK2027 CBGUSER 000200891 EM64L-G09RevD.01 4-Nov-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 230.15469999999988 0 1 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5328.inp" -scrdir="/scratch/" chk=000200891.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 000200891 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 10 11 12 16 14 17 5 6 9 7 19 20 8 21 22 8 23 24 25 26 10 27 28 29 30 13 15 13 14 31 18 18 32 17 33 34 35 36 37 1.4633 1.3733 1.3804 1.4582 1.3937 1.4523 1.5014 1.5021 1.4957 1.5447 1.1117 1.1043 1.5451 1.1046 1.1111 1.5397 1.1017 1.1024 1.1025 1.1017 1.5356 1.1123 1.1114 1.1018 1.1022 1.4114 1.4018 1.3904 1.4186 1.0868 1.3924 1.4008 1.0844 1.5262 1.1053 1.104 1.105 1.1042 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 4 4 4 10 10 27 1 1 1 9 9 29 1 1 13 2 2 13 11 11 12 3 3 12 11 11 18 2 2 2 17 17 33 3 3 3 16 16 35 14 14 15 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 11 16 17 6 9 9 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 15 15 13 14 14 12 31 31 12 18 18 18 32 32 17 33 34 33 34 34 16 35 36 35 36 36 15 37 37 118.2039 114.0918 112.5036 105.0622 112.2517 112.2851 108.2258 106.2821 112.2647 110.7261 112.3095 106.877 108.2292 112.176 106.4273 112.1359 110.7218 107.0128 105.8153 111.1099 111.0992 111.5115 110.9761 106.4154 105.892 111.0887 111.0665 110.9909 111.4942 106.3941 106.9037 114.3127 110.5446 109.8373 109.4205 105.7877 102.1165 109.2661 108.7478 112.5923 113.1138 110.5754 112.3459 125.2782 122.3752 116.9624 122.2135 120.7992 117.4815 120.8584 121.6599 121.8316 117.4165 120.7314 119.2438 121.5284 119.2271 110.5585 107.0822 102.063 112.1555 113.6176 110.7195 109.708 108.1627 102.2873 112.2592 113.2877 110.5649 119.3609 119.7586 120.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 10 10 16 16 12 12 12 17 17 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 1 1 15 15 1 1 13 13 2 2 14 14 2 2 13 13 3 3 12 12 11 11 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 11 11 12 12 16 16 16 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 9 29 30 13 15 13 14 17 33 34 12 18 16 35 36 7 19 20 7 19 20 8 21 22 8 21 22 10 27 28 10 27 28 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 1 29 30 1 29 30 1 29 30 12 31 12 31 18 32 18 32 11 31 11 31 3 18 3 18 15 37 15 37 14 37 14 37 3 35 36 3 35 36 3 35 36 -178.1408 -58.7165 62.0663 179.81 -0.4849 167.4908 -14.3126 42.7194 -79.734 163.897 -21.6874 159.9494 49.6657 -73.0848 170.1838 25.6845 -93.2845 150.2028 -96.6195 144.4114 27.8988 -25.3429 -149.582 93.7013 96.9395 -27.2996 -144.0163 -152.6669 85.5648 -33.654 89.2261 -32.5422 -151.761 -16.2382 -137.4289 104.2989 99.8782 -21.3125 -139.5847 -140.7297 98.0796 -20.1927 15.3743 -105.222 136.5672 139.6374 19.0411 -99.1697 -100.9165 138.4872 20.2764 0.5081 121.1679 -120.4082 121.4387 -117.9015 0.5224 -120.1091 0.5507 118.9746 -167.5162 75.4283 -50.8335 -42.9689 -160.0244 73.7138 72.7447 -44.3108 -170.5725 179.765 -0.0752 0.05 -179.7902 179.5776 -0.1075 -0.7454 179.5695 178.9347 -1.2264 0.7111 -179.4501 2.7707 -178.9196 -179.1006 -0.791 178.4604 -1.426 0.0783 -179.8081 0.6662 -179.4487 -179.6414 0.2437 -61.6764 58.6143 -175.2723 57.7594 178.0501 -55.8365 -175.7305 -55.4398 70.6736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8824 LenP2D= 28246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.31D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00247 0.00340 0.00397 0.00824 0.00933 0.01181 0.01673 0.01852 0.01928 0.01993 0.02026 0.02047 0.02062 0.02097 0.02133 0.02145 0.02201 0.02239 0.03649 0.04286 0.04592 0.04775 0.04813 0.04999 0.05209 0.05347 0.05519 0.05598 0.05691 0.05744 0.05787 0.05921 0.06109 0.06517 0.06881 0.06999 0.08354 0.08542 0.08846 0.09217 0.09602 0.10277 0.10913 0.11400 0.11603 0.11734 0.12401 0.12677 0.13041 0.14822 0.15943 0.16003 0.16039 0.18513 0.19881 0.20114 0.20800 0.21900 0.22423 0.23003 0.23755 0.24569 0.24915 0.25656 0.26036 0.26416 0.27726 0.28773 0.28975 0.29640 0.30581 0.31884 0.32411 0.32422 0.32532 0.32750 0.32845 0.33108 0.33146 0.33201 0.33226 0.33254 0.33367 0.33404 0.33422 0.33488 0.33514 0.33582 0.34311 0.34878 0.35148 0.35551 0.35724 0.36479 0.38476 0.39175 0.41447 0.43986 0.44584 0.45208 0.46199 0.46771 0.49035 0.52309 RFO step: Lambda=-4.40553324D-08. 1 2 3 0.00420579 0.00001716 0.00000000 0.00001740 0.00001107 0.00001107 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 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 D101 D102 2.78160 2.65744 2.67499 2.79512 2.68401 2.79075 2.81642 2.82537 2.81048 2.95387 2.09328 2.08416 2.97693 2.08588 2.09037 2.95463 2.08654 2.08862 2.08611 2.08699 2.89876 2.10620 2.08739 2.09287 2.09760 2.67183 2.68205 2.65466 2.69256 2.06548 2.65571 2.66862 2.06495 2.89496 2.09281 2.08238 2.09376 2.08238 2.06817 2.05021 1.97409 1.96305 1.80384 1.99995 1.98321 1.85167 1.89060 1.93432 1.91511 1.98767 1.88263 1.86854 1.92948 1.89863 1.96744 1.91930 1.87981 1.80969 1.95748 1.92303 1.96425 1.93092 1.87884 1.82571 1.94634 1.93090 1.94043 1.94832 1.87343 1.90780 1.98462 1.90204 1.90109 1.89493 1.87133 1.86176 1.93177 1.91938 1.91977 1.93492 1.89644 2.01228 2.17080 2.10007 2.05218 2.13059 2.10041 2.09084 2.09816 2.09414 2.13396 2.06549 2.08373 2.08216 2.11885 2.08212 1.92260 1.90662 1.84033 1.92441 1.95046 1.91743 1.91878 1.91094 1.84344 1.92459 1.94741 1.91693 2.10895 2.06642 2.10778 -3.13780 -1.04966 1.04593 -3.13748 -0.00404 2.88974 -0.25564 0.79384 -1.32244 2.90096 -0.29383 2.85069 0.82975 -1.28711 2.93300 0.69661 -1.35853 2.86256 -1.47057 2.75748 0.69538 -0.59260 -2.74171 1.48075 1.58549 -0.56362 -2.62435 -2.69362 1.46110 -0.62517 1.52106 -0.60740 -2.69367 -0.52531 -2.64907 1.54151 1.51344 -0.61032 -2.70292 -2.65764 1.50178 -0.59082 0.26388 -1.83519 2.36423 2.38931 0.29024 -1.79352 -1.79604 2.38808 0.30431 0.15282 2.25583 -1.93587 2.27205 -1.90813 0.18336 -1.90854 0.19447 2.28595 -3.08448 1.10281 -0.99505 -0.90651 -3.00240 1.18292 1.12582 -0.97007 -3.06793 3.14001 0.00841 0.00621 -3.12538 3.13434 0.00369 -0.01580 3.13674 -3.13378 -0.00216 0.01153 -3.14004 -0.01267 3.12596 3.12504 -0.01951 -3.13465 -0.00121 0.00979 -3.13996 0.00769 -3.12555 3.13857 0.00533 -1.10823 1.00044 3.13572 0.99740 3.10606 -1.04184 3.13530 -1.03922 1.09606 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00003 0.00007 0.00018 -0.00004 -0.00056 0.00003 0.00000 0.00048 0.00002 -0.00004 -0.00031 0.00001 0.00007 -0.00005 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00000 0.00023 -0.00022 0.00014 -0.00075 0.00017 0.00008 0.00010 0.00032 0.00007 0.00040 -0.00031 0.00023 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0.00004 0.00012 -0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00008 0.00004 -0.00052 -0.00054 0.00001 0.00003 0.00001 0.00001 0.00000 0.00007 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00009 0.00009 0.00010 0.00025 0.00031 0.00029 0.00010 0.00016 0.00014 -0.00049 -0.00043 -0.00041 -0.00040 -0.00035 -0.00033 -0.00021 -0.00017 -0.00029 -0.00022 -0.00018 -0.00030 -0.00021 -0.00016 -0.00029 -0.00037 -0.00030 -0.00038 -0.00039 -0.00031 -0.00040 -0.00039 -0.00031 -0.00040 0.00034 0.00019 0.00029 0.00036 0.00021 0.00031 0.00041 0.00026 0.00037 0.00003 0.00006 0.00003 0.00005 0.00008 0.00006 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00007 -0.00004 -0.00005 -0.00001 0.00006 0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00022 -0.00002 -0.00059 0.00004 -0.00001 0.00052 0.00003 -0.00005 -0.00028 -0.00002 0.00008 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00006 0.00028 -0.00034 0.00008 -0.00069 0.00015 0.00005 0.00010 0.00031 0.00008 0.00048 -0.00032 0.00020 -0.00027 -0.00006 -0.00002 -0.00060 0.00063 -0.00054 0.00029 -0.00005 0.00022 0.00006 0.00072 -0.00056 0.00048 -0.00063 -0.00007 0.00013 0.00001 -0.00007 0.00002 -0.00013 0.00002 -0.00009 0.00002 0.00003 -0.00003 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00038 0.00030 0.00035 -0.00099 -0.00102 0.00028 0.00021 -0.00024 -0.00024 -0.00023 -0.00026 -0.00030 0.00022 0.00022 0.00022 0.00135 0.00151 0.00130 0.00125 0.00142 0.00120 0.00443 0.00465 0.00474 0.00425 0.00447 0.00456 -0.00088 -0.00101 -0.00100 -0.00106 -0.00119 -0.00117 -0.00644 -0.00676 -0.00709 -0.00659 -0.00691 -0.00724 -0.00621 -0.00652 -0.00685 -0.00831 -0.00931 -0.00932 -0.00855 -0.00955 -0.00956 -0.00880 -0.00980 -0.00981 0.00868 0.00984 0.00965 0.00922 0.01038 0.01019 0.00967 0.01083 0.01064 -0.00136 -0.00131 -0.00134 -0.00125 -0.00120 -0.00123 -0.00128 -0.00124 -0.00127 -0.00003 -0.00009 0.00000 -0.00006 0.00005 0.00003 0.00002 0.00000 -0.00009 -0.00002 -0.00002 0.00004 0.00004 0.00009 -0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 2.78157 2.65744 2.67497 2.79511 2.68404 2.79077 2.81647 2.82559 2.81046 2.95328 2.09332 2.08415 2.97745 2.08590 2.09032 2.95434 2.08653 2.08869 2.08605 2.08703 2.89877 2.10621 2.08741 2.09288 2.09760 2.67182 2.68205 2.65466 2.69256 2.06548 2.65571 2.66862 2.06495 2.89496 2.09281 2.08238 2.09376 2.08237 2.06817 2.05028 1.97414 1.96299 1.80412 1.99961 1.98330 1.85098 1.89075 1.93436 1.91521 1.98798 1.88271 1.86902 1.92915 1.89883 1.96717 1.91924 1.87978 1.80909 1.95811 1.92249 1.96454 1.93087 1.87906 1.82577 1.94706 1.93034 1.94091 1.94769 1.87336 1.90793 1.98463 1.90198 1.90111 1.89480 1.87134 1.86167 1.93179 1.91941 1.91973 1.93497 1.89645 2.01226 2.17082 2.10008 2.05216 2.13062 2.10040 2.09084 2.09816 2.09414 2.13394 2.06550 2.08374 2.08215 2.11885 2.08213 1.92262 1.90661 1.84032 1.92441 1.95045 1.91742 1.91878 1.91093 1.84344 1.92460 1.94740 1.91694 2.10895 2.06642 2.10779 -3.13742 -1.04936 1.04628 -3.13847 -0.00507 2.89002 -0.25542 0.79360 -1.32269 2.90073 -0.29409 2.85039 0.82997 -1.28689 2.93322 0.69796 -1.35701 2.86386 -1.46932 2.75889 0.69658 -0.58817 -2.73706 1.48550 1.58974 -0.55915 -2.61978 -2.69450 1.46009 -0.62616 1.52000 -0.60859 -2.69485 -0.53175 -2.65583 1.53443 1.50685 -0.61722 -2.71016 -2.66385 1.49526 -0.59767 0.25558 -1.84449 2.35491 2.38076 0.28069 -1.80308 -1.80483 2.37828 0.29451 0.16151 2.26567 -1.92622 2.28127 -1.89775 0.19355 -1.89887 0.20530 2.29659 -3.08584 1.10150 -0.99639 -0.90776 -3.00360 1.18170 1.12454 -0.97130 -3.06919 3.13998 0.00833 0.00622 -3.12544 3.13439 0.00373 -0.01578 3.13675 -3.13386 -0.00219 0.01150 -3.14000 -0.01262 3.12605 3.12502 -0.01949 -3.13461 -0.00117 0.00979 -3.13996 0.00767 -3.12557 3.13856 0.00532 -1.10821 1.00045 3.13575 0.99743 3.10608 -1.04181 3.13532 -1.03921 1.09609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.025782 0.004206 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.562204e-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 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 10 11 12 16 14 17 5 6 9 7 19 20 8 21 22 8 23 24 25 26 10 27 28 29 30 13 15 13 14 31 18 18 32 17 33 34 35 36 37 1.472 1.4063 1.4155 1.4791 1.4203 1.4768 1.4904 1.4951 1.4872 1.5631 1.1077 1.1029 1.5753 1.1038 1.1062 1.5635 1.1042 1.1052 1.1039 1.1044 1.534 1.1146 1.1046 1.1075 1.11 1.4139 1.4193 1.4048 1.4248 1.093 1.4053 1.4122 1.0927 1.5319 1.1075 1.1019 1.108 1.1019 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 14 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 4 4 4 10 10 27 1 1 1 9 9 29 1 1 13 2 2 13 11 11 12 3 3 12 11 11 18 2 2 2 17 17 33 3 3 3 16 16 35 14 14 15 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 11 16 17 6 9 9 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 15 15 13 14 14 12 31 31 12 18 18 18 32 32 17 33 34 33 34 34 16 35 36 35 36 36 15 37 37 117.4686 113.1069 112.4746 103.3523 114.5887 113.6297 106.093 108.3236 110.8281 109.7275 113.885 107.8667 107.0596 110.5509 108.7836 112.7259 109.9676 107.705 103.6876 112.1552 110.1816 112.5433 110.6337 107.6497 104.6053 111.517 110.6324 111.1787 111.6305 107.3398 109.3087 113.7103 108.9791 108.9245 108.5713 107.219 106.6711 110.6823 109.9722 109.9944 110.8628 108.6579 115.2954 124.3778 120.3251 117.5812 122.074 120.3444 119.7964 120.2158 119.9854 122.267 118.3438 119.389 119.2991 121.4012 119.2968 110.157 109.2411 105.443 110.2607 111.7529 109.8604 109.9381 109.489 105.6212 110.271 111.5781 109.8318 120.8342 118.3974 120.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 11 10 10 16 16 12 12 12 17 17 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 1 1 15 15 1 1 13 13 2 2 14 14 2 2 13 13 3 3 12 12 11 11 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 11 11 12 12 16 16 16 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 9 29 30 13 15 13 14 17 33 34 12 18 16 35 36 7 19 20 7 19 20 8 21 22 8 21 22 10 27 28 10 27 28 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 1 29 30 1 29 30 1 29 30 12 31 12 31 18 32 18 32 11 31 11 31 3 18 3 18 15 37 15 37 14 37 14 37 3 35 36 3 35 36 3 35 -179.7825 -60.141 59.9274 -179.7643 -0.2316 165.5699 -14.6468 45.4838 -75.7703 166.2128 -16.8355 163.3325 47.5411 -73.7461 168.0484 39.9128 -77.8378 164.0125 -84.2576 157.9918 39.8421 -33.9536 -157.0884 84.8409 90.8416 -32.2932 -150.3639 -154.333 83.715 -35.8195 87.1504 -34.8016 -154.3361 -30.0981 -151.7805 88.3222 86.7138 -34.9686 -154.8659 -152.2716 86.0459 -33.8514 15.1193 -105.1485 135.4606 136.8974 16.6296 -102.7613 -102.9053 136.8268 17.436 8.7562 129.2496 -110.9171 130.1788 -109.3278 10.5055 -109.3512 11.1422 130.9755 -176.7279 63.1865 -57.012 -51.9393 -172.0249 67.7766 64.5048 -55.5809 -175.7794 179.9091 0.4821 0.3559 -179.0711 179.5844 0.2116 -0.905 179.7222 -179.5523 -0.124 0.6605 -179.9111 -0.7258 179.1045 179.0516 -1.1181 -179.6019 -0.0694 0.5611 -179.9064 0.4405 -179.0809 179.8267 0.3052 -63.4968 57.3207 179.6636 57.1468 177.9644 -59.6928 179.6394 -59.543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 230.15469999999988 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674656 0.000000 5.530475 2.890203 0.000000 3.644289 8.314588 8.850374 0.000000 4.807223 9.434424 10.158441 1.501368 0.000000 4.296934 8.785591 9.292065 1.502107 2.383810 0.000000 5.592925 10.100841 11.041738 2.467984 1.544711 2.461854 0.000000 5.323033 9.721724 10.541802 2.468914 2.460333 1.545057 1.539709 0.000000 2.332926 6.962655 7.784174 1.495747 2.488399 2.489499 3.323332 3.328048 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13227 0.85938 0.94095 0.90198 0.98404 1.18254 1.28781 0.16179 0.36794 0.44484 1.13230 0.85936 0.94547 0.89777 0.99933 1.15525 1.29107 0.17348 0.36272 0.43889 1.13231 0.85935 0.94522 0.90226 0.98062 1.12570 1.33539 0.16966 0.32900 0.47571 1.15954 0.83074 0.84416 0.75534 0.91040 1.05206 1.00818 0.09477 0.25516 0.19017 1.17437 0.81418 0.73599 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0.13307 0.10130 0.14001 1.17431 0.81405 0.74630 0.56434 0.91899 0.92174 0.80090 0.04555 0.15955 0.22519 0.51588 0.26316 0.51663 0.26559 0.51618 0.26359 0.51597 0.25689 0.51641 0.25577 0.51725 0.25417 0.51701 0.25549 0.51624 0.25511 0.51243 0.27846 0.51366 0.27074 0.51647 0.26011 0.51764 0.26027 0.50983 0.21269 0.51988 0.22393 0.51229 0.25772 0.51225 0.26323 0.51255 0.26005 0.51211 0.26190 0.51379 0.23577 -0.2234 0.3606 0.5230 0.6734 -77.2681 -108.8118 -107.2589 3.2388 -0.0022 -0.5366 20.5115 -11.0322 -9.4793 3.2388 -0.0022 -0.5366 133.6513 4.1185 23.4769 2.3987 49.3008 29.5173 18.5181 6.1503 3.5113 10.0448 -8871.6394 -647.9572 -441.9242 162.0976 5.4156 -87.4481 -54.3388 -58.6660 -72.1875 -1872.2311 -1770.9521 -184.0475 -51.2145 -36.9392 -29.8874 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 0 230.15469999999988 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.792431 0.000000 5.650880 2.934813 0.000000 3.728675 8.515373 8.957394 0.000000 4.887391 9.652713 10.278591 1.490383 0.000000 4.458744 9.099723 9.443058 1.495124 2.342186 0.000000 5.537363 10.210866 11.075239 2.440518 1.563119 2.483626 0.000000 5.402285 9.992943 10.666427 2.469609 2.458569 1.575323 1.563520 0.000000 2.411471 7.183372 7.937010 1.487243 2.505547 2.495964 3.184727 3.271802 0.000000 1.471959 6.127590 6.519433 2.464474 3.782234 3.240732 4.612994 4.413679 1.533960 0.000000 1.406255 3.713658 4.247002 4.911794 6.161839 5.545672 6.881716 6.629318 3.733657 2.460446 0.000000 3.682640 1.415542 2.491641 7.338754 8.549344 7.918669 9.199837 8.932285 6.092326 4.897653 2.438523 0.000000 2.382371 2.412174 3.767218 6.103498 7.256049 6.734577 7.856300 7.661270 4.783681 3.729776 1.413870 1.404785 0.000000 4.230645 2.485149 1.420318 7.588444 8.895635 8.108781 9.671472 9.299958 6.529133 5.135655 2.827225 1.424842 2.454790 0.000000 2.499166 4.243423 3.731464 5.262794 6.621475 5.794546 7.484836 7.097445 4.396064 2.889749 1.419279 2.828554 2.457590 2.450232 0.000000 6.054798 1.479113 2.463893 9.729158 10.939083 10.231171 11.517135 11.197245 8.462734 7.295948 4.841100 2.415556 3.699441 2.776177 5.037216 0.000000 6.366558 2.469066 1.476800 9.897580 11.143475 10.463912 11.896033 11.587129 8.745988 7.433898 5.023109 2.775686 4.168954 2.408713 4.841740 1.531947 0.000000 3.762686 3.753685 2.426430 6.665814 8.026102 7.149047 8.893440 8.465001 5.800068 4.301054 2.443408 2.443450 2.824313 1.405341 1.412174 4.172634 3.695860 0.000000 5.714263 10.484267 10.881297 2.118095 1.107717 2.710508 2.199841 2.921574 3.407462 4.467460 6.898210 9.316561 8.079643 9.534346 7.178047 11.725243 11.823225 8.555907 0.000000 4.845477 9.472204 10.247939 2.146278 1.102887 3.320388 2.248502 3.420443 2.647197 3.928412 6.132048 8.434762 7.126674 8.864036 6.701128 10.810623 11.011067 8.084238 1.786906 0.000000 4.007621 8.408260 8.705238 2.147653 3.300092 1.103798 3.363909 2.245778 2.586106 2.933895 4.958229 7.234222 6.115089 7.399263 5.173831 9.471567 9.745675 6.471923 3.770505 4.160454 0.000000 5.246005 9.835948 9.896467 2.126992 2.783273 1.106177 3.095590 2.212559 3.379904 3.898086 6.206428 8.585940 7.483268 8.617026 6.230887 10.898446 11.011452 7.533753 2.700661 3.821073 1.784558 0.000000 6.623083 11.299108 12.156077 3.376646 2.228058 3.324682 1.104151 2.233261 4.250077 5.667007 7.967249 10.292458 8.946146 10.754577 8.540719 12.613971 12.983272 9.950945 2.433926 2.793980 4.275680 3.682854 0.000000 5.328267 9.812800 10.959125 2.932206 2.203854 3.156308 1.105248 2.209998 3.160198 4.674424 6.720950 8.916636 7.533211 9.541285 7.514727 11.169620 11.662366 8.907864 3.081659 2.464210 3.814497 3.976712 1.783464 0.000000 5.315139 9.659502 10.529264 3.116998 3.283839 2.230687 2.215937 1.103924 3.475650 4.573719 6.529224 8.694030 7.420581 9.167887 7.126952 10.859534 11.381729 8.455577 3.930665 4.093473 2.424758 3.041877 2.913031 2.360347 0.000000 6.420743 10.990405 11.535269 3.315424 3.154629 2.219773 2.221998 1.104386 4.307559 5.356637 7.594695 9.902430 8.666994 10.195893 7.953546 12.153562 12.514443 9.297006 3.278354 4.178737 2.878545 2.363216 2.401259 3.014384 1.779052 0.000000 2.576553 7.102902 8.131980 2.187969 3.017641 2.654571 3.142688 3.042535 1.114553 2.168924 3.927806 6.129654 4.778963 6.719614 4.779251 8.400285 8.867297 6.136744 4.022811 3.244028 2.527446 3.712673 4.240926 2.866516 2.888236 4.130524 0.000000 2.672204 7.230980 8.178856 2.121461 2.591583 3.395350 3.415556 3.945760 1.104601 2.156958 3.998896 6.229620 4.894904 6.774556 4.794420 8.583552 8.862824 6.154914 3.529785 2.253211 3.653828 4.221380 4.386759 3.208150 4.183682 4.986522 1.786411 0.000000 2.131842 6.396498 6.483320 2.741631 3.939016 3.746457 5.067811 5.031155 2.177470 1.107502 2.766233 5.109985 4.084057 5.162347 2.853506 7.511874 7.440832 4.200014 4.434823 3.959748 3.634209 4.178534 6.040837 5.242395 5.378141 5.906158 3.088634 2.464814 0.000000 2.124831 6.377354 6.478181 2.705920 4.176573 2.968482 4.854783 4.293590 2.190412 1.110001 2.754880 5.094521 4.069972 5.152847 2.839288 7.411044 7.529218 4.190282 4.747304 4.576378 2.366819 3.500525 5.895018 5.050880 4.414353 5.116232 2.570542 3.088964 1.801451 0.000000 2.585571 2.624582 4.655858 6.227429 7.239954 6.885835 7.700910 7.613316 4.798236 4.053807 2.179247 2.168602 1.093003 3.445295 3.448489 4.062591 4.805477 3.917294 8.157384 7.034681 6.318961 7.745695 8.774784 7.232317 7.278458 8.661199 4.625094 4.784239 4.540899 4.523706 0.000000 2.791980 5.336131 4.593263 4.693401 6.085254 5.172695 7.034849 6.595254 4.109106 2.586164 2.196476 3.921170 3.455326 3.431921 1.092726 6.095787 5.806979 2.167599 6.509816 6.266256 4.615169 5.455381 8.046643 7.218770 6.760726 7.369378 4.647400 4.618017 2.358768 2.346512 4.362585 0.000000 6.251013 2.119881 2.700672 9.841222 11.111318 10.184424 11.592985 11.132640 8.615686 7.441582 5.051306 2.806644 4.003856 3.034381 5.183233 1.107468 2.179076 4.316213 11.898143 11.085492 9.339796 10.838282 12.696415 11.268529 10.732772 12.043049 8.465416 8.864516 7.763522 7.405747 4.389584 6.199061 0.000000 6.853735 2.066417 3.433558 10.570509 11.718410 11.118508 12.265225 12.014801 9.248497 8.164561 5.722814 3.305958 4.471687 3.817371 6.040163 1.101946 2.193718 5.221575 12.542093 11.525664 10.382737 11.831362 13.354025 11.845818 11.640381 12.997760 9.146841 9.287035 8.388094 8.354322 4.630745 7.113163 1.808304 0.000000 6.427083 2.707935 2.121398 9.933931 11.100103 10.645524 11.939966 11.769659 8.768906 7.497271 5.140638 3.019290 4.289503 2.784836 5.022240 2.179586 1.107971 3.975389 11.767551 10.866595 10.019951 11.197754 13.007711 11.689161 11.625187 12.729369 8.975487 8.755984 7.389645 7.736456 4.867668 5.971159 3.099166 2.539932 0.000000 7.400457 3.436715 2.066794 10.883331 12.160906 11.393951 12.911789 12.544385 9.768536 8.422705 6.036183 3.821564 5.224658 3.307578 5.736016 2.191536 1.101947 4.482664 12.816219 12.059206 10.639852 11.902178 14.001333 12.700778 12.330209 13.444599 9.884086 9.923868 8.417631 8.445084 5.860844 6.643248 2.537850 2.576932 1.808400 0.000000 4.673792 4.633439 2.615972 7.196702 8.578938 7.613116 9.512244 9.019089 6.505464 4.973781 3.443038 3.427751 3.918539 2.153069 2.184770 4.793442 4.040955 1.094430 8.996076 8.694162 6.943833 7.855191 10.539715 9.629956 9.083626 9.774328 6.922241 6.911669 4.739748 4.735400 5.011503 2.506768 4.876116 5.844554 4.346751 4.623547 0.000000 1.6021509 0.1229823 0.1187147 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8757 LenP2D= 28020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.921792642797 -824.004692102505 -0.082899459707 -824.164699751902 -0.160007649398 -824.167740848872 -0.003041096970 -824.179041443950 -0.011300595078 -824.179788068400 -0.000746624450 -824.179825052169 -0.000036983769 -824.179830383643 -0.000005331474 -824.179724090594 0.000106293049 -824.179724269729 -0.000000179136 -824.179724409555 -0.000000139826 -824.179724548066 -0.000000138511 -824.179724561542 -0.000000013476 -824.179724561910 -0.000000000368 -824.179724561944 -0.000000000034 -824.179724561975 -0.000000000031 -824.179724562 16 8.208351469457e+02 -4.463297495536e+03 1.548258938369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.78922409e-02 1.41864853e-01 2.05753510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 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 -0.011857741 0.004502583 -0.000200244 0.002779979 0.015029932 0.002001749 0.005745666 -0.012217828 0.000396172 0.002008576 0.021899486 0.003857271 -0.002625384 -0.014132590 -0.010504657 0.000879866 -0.015338148 -0.008494480 -0.008197885 0.008403826 -0.001233054 -0.002577869 0.000408242 0.010759466 -0.002614155 -0.011285003 -0.006684958 0.001639945 0.017582107 0.005664716 0.006084196 0.012831697 0.005226283 -0.006614319 -0.003663430 -0.004463316 0.000131385 -0.010631324 -0.004208366 -0.004604063 -0.003113662 0.000796855 -0.003647884 -0.006215065 -0.002565653 0.006171481 0.010330010 0.004506862 0.011965227 -0.004789729 0.000328709 -0.002477485 -0.001361782 0.000086504 -0.002467330 0.003213919 0.001630176 0.003246519 -0.002065300 0.000280358 0.002161819 0.000858801 -0.003037543 -0.000797555 0.001709177 0.003395831 -0.001842570 -0.000109822 -0.000924416 0.001117495 0.001511684 0.000495030 0.000973828 0.001271263 0.000730327 -0.000734783 -0.001650124 0.000842366 0.001007523 -0.002451929 0.002335648 -0.000144472 -0.005595784 0.001195657 -0.004016695 -0.003070009 -0.002910148 -0.004527517 -0.004156402 0.000439138 -0.000799728 0.002706352 0.000914509 -0.004650966 -0.003414760 -0.001837689 0.005499774 -0.003012969 -0.000035046 0.006423983 -0.005384314 0.001263985 0.002266143 0.005136601 0.000223692 0.002696561 0.008300031 0.000192454 0.002398433 -0.002035736 -0.000464187 0.021899486 0.005871089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.192479818976 -824.192655776705 -0.000175957729 -824.192655108065 0.000000668640 -824.192427790126 0.000227317940 -824.192427896884 -0.000000106759 -824.192428186331 -0.000000289447 -824.192428294820 -0.000000108488 -824.192428302669 -0.000000007849 -824.192428302941 -0.000000000272 -824.192428302983 -0.000000000043 -824.192428302985 -0.000000000002 -824.192428303 11 8.201939716460e+02 -4.437701464337e+03 1.535787452367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792708 -18.789836 -18.780618 -13.987624 -9.963312 -9.962723 -9.961305 -9.956411 -9.953952 -9.943276 -9.919145 -9.915387 -9.915110 -9.903391 -9.899090 -9.896265 -9.892600 -9.891930 -0.983876 -0.956947 -0.949918 -0.844559 -0.774723 -0.714830 -0.702261 -0.682265 -0.659684 -0.649334 -0.636817 -0.602213 -0.569555 -0.554909 -0.519009 -0.511885 -0.505805 -0.487379 -0.468613 -0.457933 -0.444317 -0.432539 -0.425174 -0.417222 -0.403372 -0.398229 -0.385904 -0.383479 -0.380363 -0.370512 -0.362765 -0.349299 -0.346010 -0.338946 -0.330674 -0.325642 -0.314696 -0.306171 -0.301973 -0.297121 -0.290269 -0.285090 -0.276402 -0.273875 -0.259127 -0.236753 -0.196666 -0.169644 -0.164704 -0.030341 -0.009532 0.021715 0.051272 0.071814 0.079823 0.086650 0.091510 0.096268 0.100718 0.101504 0.111878 0.115522 0.119843 0.121041 0.131813 0.140074 0.142490 0.152321 0.155493 0.156968 0.161575 0.171595 0.172144 0.180063 0.183991 0.189646 0.194274 0.204474 0.211982 0.214818 0.223544 0.235378 0.240355 0.243142 0.251497 0.254445 0.260060 0.263841 0.267882 0.277193 0.278960 0.286746 0.288820 0.298243 0.302571 0.302942 0.303654 0.315846 0.321353 0.334150 0.339999 0.347856 0.357550 0.364294 0.369442 0.372368 0.376372 0.388664 0.397013 0.405128 0.409781 0.414531 0.417115 0.426738 0.430207 0.438094 0.442998 0.447680 0.452985 0.464703 0.473841 0.490323 0.500565 0.507053 0.523576 0.530242 0.550574 0.570571 0.607709 0.624104 0.628451 0.647125 0.677420 0.722963 0.740095 0.763383 0.785987 0.819059 0.837047 0.840635 0.862139 0.866748 0.871446 0.889552 0.896259 0.907501 0.923750 0.937436 0.944606 0.958503 0.969825 0.979663 0.990789 1.001406 1.024050 1.037328 1.044762 1.057769 1.082620 1.085805 1.090460 1.098675 1.117656 1.124554 1.136754 1.141672 1.152808 1.186114 1.189378 1.223596 1.227852 1.241831 1.257940 1.269199 1.348922 1.400097 1.455906 1.500724 1.534754 1.744112 1.772080 1.842516 22.281255 22.473246 22.476352 22.532935 22.534809 22.566610 22.592720 22.593456 22.612205 22.632757 22.656678 22.679410 22.705809 22.783492 31.532971 41.547306 41.556559 41.589848 29.116538 29.116640 29.116151 22.049685 15.958330 15.958063 15.955773 15.957056 15.955513 15.958068 15.957368 15.958253 15.958227 15.954466 15.954940 15.953211 15.958656 15.958310 2.365420 2.522517 2.673690 1.667961 1.587967 1.545187 1.615018 1.662057 1.710763 1.443390 1.847365 1.682254 1.587901 1.540207 1.360653 1.538987 1.422437 1.630681 1.456470 1.319040 1.299032 1.022604 1.263109 1.139481 1.425789 1.402897 1.214698 1.371955 1.290991 1.285466 1.423387 1.288768 1.383602 1.272897 1.510619 2.301190 1.495920 1.431329 1.270315 1.311323 1.391682 1.747285 1.218944 2.005829 2.034893 1.900689 1.715728 1.918867 1.782488 1.470431 1.856002 2.216081 1.884384 1.325289 1.839556 1.462794 1.119088 1.160137 1.202128 1.164887 1.561219 1.280200 1.328808 1.824159 1.487056 1.547840 1.455491 1.341893 1.694987 1.366637 1.435171 1.398371 1.655071 1.723620 1.308447 1.423365 1.513503 2.128289 1.538942 1.637571 1.517941 1.529587 1.450561 1.567388 1.138072 1.337114 1.508461 1.224101 1.381206 1.306812 1.415925 1.172081 1.224929 1.290024 1.700334 1.880079 1.846102 1.601328 1.543446 1.477143 1.849866 1.412411 1.956402 1.468097 2.274452 1.874274 1.933816 2.021776 2.156183 2.286039 2.290816 1.771548 1.955839 1.922167 1.841985 2.238009 2.421652 2.293693 2.077715 1.624776 1.881732 1.962068 1.900429 1.811884 1.738616 2.051910 1.668411 2.074076 2.744656 2.800593 2.181897 2.730289 2.108381 2.201240 2.290220 2.567373 2.463694 2.638558 2.698957 2.736899 2.765899 2.807340 2.738815 2.961116 2.711497 2.988303 2.793655 2.779062 2.980835 2.912720 2.751168 2.936898 2.932220 3.110991 2.911708 2.630229 2.876627 2.715763 2.813873 2.784335 2.540071 2.580302 2.617045 2.883760 2.817069 2.653132 2.624841 2.803341 2.730327 2.939766 2.731771 2.582529 2.820767 2.772284 2.740866 3.017014 3.029861 3.356317 3.442296 5.366503 5.443968 5.443062 57.406348 57.410367 57.410847 57.405748 57.410412 57.389467 57.398301 57.411422 57.383359 57.394244 57.385291 57.375493 57.398513 57.383822 80.072737 105.842302 105.842905 105.839459 8.201939716460D+02 PT4009.600S Sat Nov 4 15:56:39 2017 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 O O O N 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 -0.263541 -0.255635 -0.255233 -0.100528 -0.418163 -0.420892 -0.455484 -0.452293 -0.360819 -0.318046 0.402874 0.289000 -0.560942 0.198763 -0.371185 -0.319157 -0.328645 -0.370945 0.220957 0.217781 0.220224 0.227149 0.227813 0.228573 0.227498 0.228644 0.209114 0.215607 0.223424 0.222095 0.277474 0.256189 0.229990 0.224521 0.227397 0.225981 0.250439 0.00000 -9.96272 -9.96130 -9.95641 -9.95395 -9.94328 -9.91915 -9.91539 -9.91511 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85937 0.94214 0.91121 0.96535 1.16726 1.30040 0.17473 0.36563 0.45442 1.13237 0.85931 0.94853 0.91129 0.98667 1.13729 1.29241 0.18723 0.36510 0.44715 1.13237 0.85931 0.94804 0.91227 0.96329 1.12073 1.33198 0.18058 0.33915 0.47714 1.15946 0.83084 0.83804 0.73712 0.92433 1.03130 1.03658 0.10048 0.22209 0.19623 1.17438 0.81417 0.73607 0.62516 0.81866 0.90484 0.89378 0.14686 0.19323 0.13413 1.17438 0.81417 0.73500 0.63398 0.89678 0.89568 0.82428 0.15478 0.17256 0.12524 1.17434 0.81427 0.72750 0.60887 0.90988 0.89560 0.84188 0.20935 0.17472 0.08777 1.17434 0.81427 0.72651 0.61203 0.88175 0.87142 0.89207 0.16054 0.13712 0.17027 1.17433 0.81412 0.73209 0.64197 0.81694 0.86594 0.95076 0.03285 0.12640 0.20561 1.17444 0.81406 0.74871 0.61967 0.77837 0.84685 0.95289 0.04167 0.11928 0.20502 1.17444 0.81405 0.77408 0.29739 0.77818 0.92639 0.83172 -0.07570 -0.08796 0.17556 1.17438 0.81401 0.76781 0.27946 0.87379 0.84179 0.83923 -0.08845 0.01589 0.20061 1.17426 0.81409 0.74096 0.58671 0.89424 0.93359 0.82771 0.13491 0.19755 0.24234 1.17434 0.81405 0.76339 0.28723 0.77854 0.91643 0.87261 -0.04473 0.02947 0.19985 1.17429 0.81418 0.74346 0.53393 0.92261 0.89818 0.82366 0.07071 0.09253 0.27719 1.17439 0.81418 0.74750 0.61085 0.74732 0.91939 0.92771 0.08796 0.15536 0.13029 1.17439 0.81418 0.74699 0.61146 0.85338 0.80066 0.94173 0.13308 0.09818 0.14366 1.17434 0.81407 0.74593 0.57326 0.90987 0.92622 0.79239 0.04304 0.15327 0.23504 0.51660 0.26909 0.51698 0.25033 0.51726 0.27101 0.51730 0.25022 0.51417 0.26826 0.51600 0.25818 0.51589 0.25815 0.51515 0.26361 0.51245 0.28241 0.51517 0.26527 0.51317 0.26503 0.51510 0.27931 0.50734 0.22206 0.51616 0.22997 0.51097 0.26005 0.51277 0.26174 0.51087 0.26160 0.51285 0.26186 0.51153 0.24297 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 O O O N 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 -0.272822 -0.267359 -0.264855 -0.076461 -0.441284 -0.426857 -0.444167 -0.440319 -0.361023 -0.300955 0.391843 0.281472 -0.546353 0.208815 -0.350747 -0.314959 -0.317702 -0.367422 0.214315 0.232682 0.211730 0.232475 0.217575 0.225828 0.225957 0.221238 0.205144 0.219567 0.221802 0.205585 0.270603 0.253868 0.228977 0.225489 0.227525 0.225295 0.245498 0.00000 -7.44474945e-02 -1.52308236e-02 2.24131034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1892 -0.0387 0.5697 0.6015 -74.8878 -109.5497 -108.3784 4.1607 0.7986 -0.8614 22.7175 -11.9444 -10.7731 4.1607 0.7986 -0.8614 147.8652 -3.9108 24.1523 -1.6291 42.3062 24.9422 17.8598 5.4197 4.5427 9.2683 -8974.0347 -682.1319 -399.7030 169.7751 38.7319 -122.6424 -41.7218 -69.2410 -58.7594 -1945.7512 -1826.0486 -186.0650 -44.5867 -35.8566 -42.5170 0 -824.1924283 5.255E-9 7.079E-6 16.8898827,-8.8803375,-8.0095452,3.093372,0.5937367,-0.6404355 C01 [X(C14H19N1O3)] -0.0744475 -0.0152308 0.224131 @ -0.000005704 0.000008075 0.000012166 0.000001791 0.000008731 0.000009831 0.000003451 -0.000004464 -0.000004236 0.000004978 0.000016726 0.000000204 -0.000009589 -0.000014161 0.000008877 0.000002084 -0.000015945 -0.000024877 0.000012605 0.000017403 -0.000019982 0.000000702 -0.000009650 0.000025617 0.000007653 0.000004938 0.000005925 -0.000003595 0.000000676 -0.000004107 0.000008941 -0.000000422 -0.000007128 -0.000004613 -0.000008431 0.000002073 -0.000000897 -0.000004065 0.000000343 -0.000002938 0.000004580 0.000000507 -0.000001030 -0.000000085 -0.000000516 -0.000001879 -0.000002365 0.000002912 -0.000000560 0.000001729 0.000002818 -0.000000612 0.000005558 -0.000002176 0.000000965 0.000003820 -0.000000769 -0.000004123 0.000001038 -0.000004859 -0.000003420 -0.000004466 -0.000004286 0.000003666 0.000003880 -0.000007650 0.000002648 0.000009447 -0.000001376 0.000003593 -0.000001839 0.000005261 -0.000021149 -0.000015474 0.000001642 0.000006368 -0.000006694 -0.000001959 0.000000739 -0.000001901 0.000000418 -0.000005132 0.000001210 0.000001639 0.000007041 0.000001813 -0.000000650 -0.000002950 -0.000001420 -0.000005096 0.000000172 0.000000115 0.000005860 0.000001844 0.000000850 -0.000004550 -0.000001480 -0.000004150 0.000002331 0.000000628 -0.000001458 0.000006399 -0.000000859 0.000003497 0.000003754 0.000000537 0.000001115 0.000001539 0.000000124 0.000001787 -0.000005902 230.15469999999988 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000200891 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24483.inp" -scrdir="/scratch/" chk=000200891-Freq.chk nprocshared=4 mem=3GB #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 000200891 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000049 0.115981 0.028452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.5276297919 218 508 218 67 67 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 37 37 37 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 0 230.15469999999988 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.792431 0.000000 5.650879 2.934813 0.000000 3.728675 8.515373 8.957393 0.000000 4.887391 9.652713 10.278591 1.490383 0.000000 4.458745 9.099724 9.443058 1.495123 2.342186 0.000000 5.537363 10.210866 11.075238 2.440518 1.563119 2.483626 0.000000 5.402284 9.992943 10.666427 2.469608 2.458569 1.575323 1.563520 0.000000 2.411471 7.183372 7.937010 1.487243 2.505546 2.495965 3.184727 3.271801 0.000000 1.471959 6.127590 6.519432 2.464473 3.782234 3.240732 4.612993 4.413678 1.533960 0.000000 1.406255 3.713659 4.247001 4.911794 6.161838 5.545672 6.881716 6.629318 3.733657 2.460446 0.000000 3.682641 1.415543 2.491640 7.338754 8.549343 7.918669 9.199837 8.932285 6.092326 4.897653 2.438523 0.000000 2.382371 2.412175 3.767218 6.103497 7.256048 6.734577 7.856300 7.661269 4.783680 3.729775 1.413870 1.404786 0.000000 4.230645 2.485149 1.420317 7.588444 8.895635 8.108781 9.671472 9.299958 6.529133 5.135656 2.827225 1.424842 2.454790 0.000000 2.499166 4.243424 3.731464 5.262793 6.621474 5.794546 7.484835 7.097445 4.396064 2.889749 1.419279 2.828554 2.457590 2.450233 0.000000 6.054798 1.479113 2.463893 9.729158 10.939082 10.231171 11.517135 11.197245 8.462734 7.295948 4.841100 2.415556 3.699441 2.776177 5.037216 0.000000 6.366558 2.469066 1.476800 9.897581 11.143475 10.463912 11.896033 11.587129 8.745988 7.433898 5.023110 2.775686 4.168954 2.408713 4.841741 1.531947 0.000000 3.762686 3.753686 2.426429 6.665815 8.026102 7.149047 8.893440 8.465001 5.800069 4.301054 2.443408 2.443450 2.824313 1.405341 1.412175 4.172633 3.695860 0.000000 5.714264 10.484268 10.881297 2.118095 1.107717 2.710508 2.199841 2.921574 3.407463 4.467460 6.898210 9.316561 8.079643 9.534347 7.178047 11.725244 11.823225 8.555908 0.000000 4.845477 9.472204 10.247939 2.146278 1.102888 3.320388 2.248502 3.420443 2.647197 3.928412 6.132048 8.434763 7.126674 8.864036 6.701127 10.810623 11.011067 8.084238 1.786906 0.000000 4.007621 8.408260 8.705237 2.147652 3.300091 1.103798 3.363908 2.245778 2.586105 2.933894 4.958228 7.234221 6.115088 7.399263 5.173830 9.471567 9.745675 6.471923 3.770505 4.160453 0.000000 5.246005 9.835948 9.896467 2.126992 2.783273 1.106176 3.095589 2.212559 3.379904 3.898086 6.206428 8.585940 7.483268 8.617026 6.230887 10.898446 11.011452 7.533753 2.700661 3.821073 1.784558 0.000000 6.623084 11.299109 12.156077 3.376647 2.228059 3.324683 1.104152 2.233262 4.250077 5.667007 7.967249 10.292458 8.946146 10.754578 8.540719 12.613972 12.983273 9.950946 2.433927 2.793981 4.275680 3.682855 0.000000 5.328267 9.812800 10.959125 2.932206 2.203855 3.156309 1.105249 2.209998 3.160199 4.674424 6.720951 8.916637 7.533210 9.541285 7.514727 11.169620 11.662366 8.907864 3.081659 2.464211 3.814497 3.976713 1.783464 0.000000 5.315139 9.659503 10.529264 3.116998 3.283839 2.230688 2.215937 1.103924 3.475650 4.573719 6.529224 8.694030 7.420581 9.167887 7.126952 10.859534 11.381730 8.455577 3.930665 4.093473 2.424758 3.041878 2.913031 2.360347 0.000000 6.420744 10.990406 11.535269 3.315424 3.154629 2.219774 2.221998 1.104387 4.307559 5.356637 7.594695 9.902430 8.666994 10.195893 7.953546 12.153563 12.514444 9.297007 3.278355 4.178737 2.878546 2.363217 2.401259 3.014385 1.779053 0.000000 2.576553 7.102902 8.131979 2.187970 3.017641 2.654572 3.142688 3.042535 1.114553 2.168924 3.927806 6.129654 4.778963 6.719614 4.779251 8.400285 8.867297 6.136745 4.022812 3.244029 2.527446 3.712674 4.240926 2.866516 2.888236 4.130525 0.000000 2.672204 7.230981 8.178855 2.121460 2.591583 3.395350 3.415556 3.945759 1.104600 2.156957 3.998895 6.229620 4.894903 6.774556 4.794419 8.583552 8.862824 6.154914 3.529785 2.253212 3.653827 4.221379 4.386759 3.208150 4.183682 4.986523 1.786411 0.000000 2.131842 6.396498 6.483319 2.741632 3.939015 3.746457 5.067811 5.031155 2.177469 1.107502 2.766233 5.109984 4.084056 5.162347 2.853505 7.511873 7.440832 4.200014 4.434823 3.959748 3.634209 4.178534 6.040837 5.242395 5.378142 5.906159 3.088634 2.464813 0.000000 2.124831 6.377354 6.478180 2.705920 4.176573 2.968483 4.854782 4.293590 2.190412 1.110000 2.754879 5.094520 4.069971 5.152847 2.839287 7.411044 7.529218 4.190282 4.747305 4.576379 2.366819 3.500526 5.895019 5.050880 4.414353 5.116233 2.570542 3.088964 1.801451 0.000000 2.585571 2.624582 4.655858 6.227429 7.239954 6.885835 7.700910 7.613316 4.798236 4.053807 2.179247 2.168602 1.093003 3.445295 3.448490 4.062592 4.805477 3.917295 8.157385 7.034682 6.318961 7.745696 8.774784 7.232317 7.278458 8.661200 4.625093 4.784239 4.540899 4.523706 0.000000 2.791980 5.336131 4.593264 4.693400 6.085253 5.172694 7.034848 6.595253 4.109105 2.586163 2.196475 3.921170 3.455325 3.431921 1.092726 6.095787 5.806980 2.167600 6.509815 6.266255 4.615168 5.455380 8.046643 7.218770 6.760725 7.369378 4.647399 4.618016 2.358768 2.346511 4.362585 0.000000 6.251013 2.119881 2.700672 9.841221 11.111317 10.184424 11.592984 11.132639 8.615685 7.441581 5.051306 2.806643 4.003856 3.034381 5.183233 1.107469 2.179077 4.316213 11.898143 11.085492 9.339796 10.838282 12.696415 11.268529 10.732771 12.043049 8.465416 8.864515 7.763522 7.405746 4.389584 6.199061 0.000000 6.853734 2.066417 3.433558 10.570509 11.718409 11.118507 12.265225 12.014801 9.248497 8.164560 5.722813 3.305958 4.471687 3.817371 6.040163 1.101946 2.193717 5.221574 12.542093 11.525664 10.382736 11.831361 13.354025 11.845817 11.640381 12.997760 9.146840 9.287034 8.388093 8.354321 4.630745 7.113162 1.808304 0.000000 6.427083 2.707935 2.121398 9.933932 11.100102 10.645525 11.939966 11.769659 8.768906 7.497272 5.140638 3.019290 4.289503 2.784837 5.022240 2.179586 1.107971 3.975390 11.767552 10.866595 10.019951 11.197754 13.007712 11.689162 11.625187 12.729370 8.975487 8.755984 7.389645 7.736456 4.867669 5.971160 3.099167 2.539932 0.000000 7.400457 3.436715 2.066794 10.883331 12.160906 11.393951 12.911789 12.544385 9.768536 8.422705 6.036183 3.821563 5.224659 3.307578 5.736017 2.191536 1.101946 4.482664 12.816219 12.059206 10.639852 11.902178 14.001334 12.700779 12.330209 13.444599 9.884085 9.923868 8.417631 8.445083 5.860844 6.643248 2.537851 2.576932 1.808399 0.000000 4.673792 4.633440 2.615972 7.196702 8.578938 7.613116 9.512244 9.019089 6.505464 4.973781 3.443039 3.427752 3.918539 2.153069 2.184771 4.793443 4.040956 1.094430 8.996077 8.694162 6.943833 7.855191 10.539716 9.629957 9.083626 9.774329 6.922241 6.911669 4.739748 4.735400 5.011504 2.506768 4.876117 5.844554 4.346751 4.623547 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:7,8,15,18,5,6,9,10,17,16,13,11,14,12,4,1,3,2/E:(1,2)(5,6)/CRV:3.3,4.3,11.3,12.3,13.3,14.3/rA:37OOONCCCCCCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s1s9;s1;s2;s11s12;s3s12;s11;s2;s3s16;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6021510 0.1229823 0.1187147 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= 10731 NPrTT= 54391 LenC2= 8757 LenP2D= 28020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.39D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.947955155404 -824.024042164106 -0.076087008702 -824.176627006427 -0.152584842321 -824.180129259805 -0.003502253378 -824.191754267009 -0.011625007204 -824.192517792314 -0.000763525306 -824.192560549405 -0.000042757091 -824.192566603749 -0.000006054344 -824.192418425492 0.000148178257 -824.192418693378 -0.000000267886 -824.192418723822 -0.000000030444 -824.192418845889 -0.000000122067 -824.192418857696 -0.000000011807 -824.192418858212 -0.000000000516 -824.192418858287 -0.000000000075 -824.192418858297 -0.000000000010 -824.192418858 16 8.201939767439e+02 -4.437701263598e+03 1.535787238204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186836. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.46D+02 8.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D+02 2.36D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.43D-01 8.47D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.69D-04 1.60D-03. 67 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.00D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.58D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 9.68D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.612 4.747 148.294 -4.605 1.253 110.618 369.200 6.712 298.763 -12.799 5.601 176.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.699S Sat Nov 4 16:05:53 2017 -18.79271 -18.78984 -18.78063 -13.98763 -9.96331 -9.96272 -9.96131 -9.95642 -9.95396 -9.94327 -9.91914 -9.91538 -9.91511 -9.90340 -9.89910 -9.89627 -9.89260 -9.89192 -0.98388 -0.95695 -0.94992 -0.84456 -0.77473 -0.71483 -0.70226 -0.68227 -0.65969 -0.64934 -0.63682 -0.60221 -0.56956 -0.55492 -0.51901 -0.51189 -0.50580 -0.48738 -0.46861 -0.45793 -0.44432 -0.43254 -0.42517 -0.41722 -0.40337 -0.39823 -0.38591 -0.38348 -0.38036 -0.37051 -0.36277 -0.34930 -0.34601 -0.33895 -0.33068 -0.32565 -0.31470 -0.30617 -0.30197 -0.29712 -0.29027 -0.28509 -0.27640 -0.27388 -0.25913 -0.23676 -0.19667 -0.16965 -0.16471 -0.03035 -0.00953 0.02171 0.05127 0.07181 0.07982 0.08664 0.09152 0.09628 0.10072 0.10151 0.11187 0.11552 0.11984 0.12104 0.13182 0.14008 0.14249 0.15232 0.15549 0.15697 0.16157 0.17160 0.17214 0.18006 0.18399 0.18964 0.19427 0.20448 0.21198 0.21482 0.22356 0.23538 0.24035 0.24314 0.25150 0.25443 0.26006 0.26382 0.26786 0.27719 0.27896 0.28672 0.28883 0.29823 0.30257 0.30295 0.30366 0.31583 0.32133 0.33413 0.33999 0.34786 0.35754 0.36425 0.36944 0.37238 0.37636 0.38865 0.39699 0.40510 0.40977 0.41453 0.41707 0.42673 0.43021 0.43810 0.44300 0.44768 0.45296 0.46468 0.47383 0.49033 0.50057 0.50705 0.52359 0.53025 0.55059 0.57057 0.60773 0.62415 0.62844 0.64712 0.67742 0.72295 0.74009 0.76340 0.78598 0.81907 0.83705 0.84064 0.86214 0.86675 0.87145 0.88956 0.89628 0.90751 0.92376 0.93744 0.94461 0.95851 0.96982 0.97968 0.99078 1.00141 1.02406 1.03733 1.04473 1.05776 1.08261 1.08580 1.09047 1.09868 1.11766 1.12455 1.13675 1.14167 1.15281 1.18610 1.18938 1.22360 1.22784 1.24184 1.25794 1.26920 1.34887 1.40009 1.45589 1.50072 1.53478 1.74410 1.77208 1.84250 22.28125 22.47325 22.47635 22.53293 22.53480 22.56661 22.59272 22.59346 22.61221 22.63275 22.65668 22.67941 22.70580 22.78349 31.53297 41.54730 41.55655 41.58984 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 O O O N 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 -0.272775 -0.267376 -0.264861 -0.076507 -0.441234 -0.426725 -0.444185 -0.440315 -0.360933 -0.300959 0.391659 0.281493 -0.546444 0.208794 -0.350593 -0.314957 -0.317589 -0.367425 0.214315 0.232660 0.211700 0.232430 0.217573 0.225812 0.225961 0.221230 0.205115 0.219531 0.221826 0.205571 0.270618 0.253854 0.228970 0.225478 0.227500 0.225273 0.245515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.272775 -0.267376 -0.264861 -0.076507 0.005741 0.017406 -0.000800 0.006876 0.063714 0.126438 0.391659 0.281493 -0.275827 0.208794 -0.096739 0.139491 0.135184 -0.121910 0.00000 7.09526624e-02 -5.11988918e-02 2.20008117e-01 2.51611529e+02 4.74695967e+00 1.48294456e+02 -4.60480105e+00 1.25346902e+00 1.10617970e+02 -7.0850 -0.0008 -0.0006 0.0005 2.6905 8.6238 17.8901 33.8483 37.8547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1215 33.6550 37.6095 48.3239 69.1802 96.5319 114.9598 136.7322 151.1162 189.4862 230.7184 236.4478 311.4029 338.4439 368.7820 379.8036 420.0094 436.5046 448.6785 463.1732 501.9305 552.0037 609.1558 613.1093 636.8915 650.8844 700.7440 713.0687 720.6701 766.4214 790.5828 824.1185 827.4565 851.4851 859.1280 864.8768 877.1199 878.5191 907.7440 916.8148 921.4862 935.7604 991.0685 1020.0589 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