Gaussian 09 GINC-KIMIK2023 CBGUSER 000234185 EM64L-G09RevD.01 15-Dec-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 200.1518999999999 0 1 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11226.inp" -scrdir="/scratch/" chk=000234185.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 000234185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 8 11 4 5 8 8 33 6 17 18 7 19 20 9 12 10 13 21 22 23 24 25 26 14 27 28 29 30 31 32 15 16 34 35 36 37 38 1.4084 1.4562 1.4935 1.4903 1.4109 1.2945 1.0108 1.5189 1.1164 1.1163 1.5168 1.1206 1.1133 1.4954 1.334 1.4967 1.3337 1.0982 1.0969 1.0998 1.0978 1.0985 1.1024 1.5123 1.1055 1.1048 1.0775 1.0837 1.0781 1.0843 1.4926 1.3342 1.0971 1.1031 1.0987 1.08 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 8 2 2 2 6 6 17 2 2 2 7 7 19 4 4 9 5 5 10 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 14 14 27 6 6 29 7 7 31 11 11 15 14 14 14 34 34 35 14 14 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 5 8 8 33 6 17 18 17 18 18 7 19 20 19 20 20 9 12 12 10 13 13 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 30 31 32 32 15 16 16 34 35 36 35 36 36 37 38 38 117.2413 115.9233 118.2152 116.9636 120.2288 108.3749 111.3133 110.2745 110.1497 111.076 105.6625 113.7552 108.1989 106.9784 110.1385 111.3729 106.0379 115.543 121.0404 123.4166 115.4764 121.397 123.1256 108.5311 126.9074 124.5197 112.3258 111.8528 110.5766 107.1501 106.8864 107.7929 112.4586 111.114 111.0667 107.0145 107.3113 107.6309 104.6419 108.1403 109.0147 111.3485 112.9675 110.442 123.9495 122.7699 113.2685 123.9532 122.8203 113.2259 115.2719 120.9093 123.8031 112.6696 110.6887 111.2849 107.4013 107.5321 107.0027 123.2329 124.1791 112.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 33 33 2 2 17 17 18 18 2 2 19 19 20 20 4 4 4 12 12 12 4 4 9 9 5 5 5 13 13 13 5 5 10 10 1 1 27 27 28 28 11 11 11 16 16 16 11 11 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 3 14 27 28 6 17 18 6 17 18 7 19 20 7 19 20 1 3 1 3 1 2 9 12 9 12 9 12 10 13 10 13 10 13 21 22 23 21 22 23 29 30 29 30 24 25 26 24 25 26 31 32 31 32 15 16 15 16 15 16 34 35 36 34 35 36 37 38 37 38 -150.6335 27.085 167.2147 -73.9997 46.1091 -109.6372 129.0826 12.1428 103.9618 -17.3184 -134.2582 -65.9019 171.3693 57.5126 80.9301 -41.7987 -155.6554 -12.8838 169.3304 -158.9388 23.2754 -3.9005 173.4737 91.8365 -88.1461 -146.1684 33.8489 -29.4504 150.5669 95.555 -84.7952 -142.7873 36.8625 -25.4319 154.2178 179.4076 58.8676 -61.2797 -0.6102 -121.1502 118.7025 -179.7556 1.5961 0.2631 -178.3851 -170.7069 69.3569 -50.4237 9.6501 -110.2861 129.9333 -179.9342 0.3836 -0.3118 -179.994 51.7804 -129.609 -64.8106 113.8001 170.2351 -11.1543 -166.2069 -45.9301 72.9238 15.2277 135.5045 -105.6417 -178.1657 2.17 0.3223 -179.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9124 LenP2D= 29493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.97D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00223 0.00360 0.00568 0.00619 0.00707 0.00785 0.00830 0.00845 0.00960 0.01231 0.01315 0.01369 0.01460 0.01582 0.02787 0.02959 0.02963 0.02976 0.03007 0.03041 0.03149 0.05059 0.05616 0.05963 0.06365 0.06435 0.06552 0.07147 0.07178 0.07180 0.07205 0.07350 0.07394 0.07439 0.09499 0.10125 0.11178 0.13283 0.13555 0.13788 0.14384 0.15858 0.15862 0.15991 0.15994 0.16000 0.16000 0.16001 0.16003 0.16007 0.16015 0.16025 0.16034 0.16043 0.16107 0.16212 0.21445 0.22026 0.22290 0.23907 0.24581 0.24975 0.24995 0.25006 0.25103 0.25336 0.25993 0.26777 0.28359 0.29379 0.30960 0.31336 0.31553 0.31909 0.32197 0.32204 0.32548 0.32752 0.32992 0.33090 0.33107 0.33168 0.33347 0.33645 0.33742 0.33822 0.33872 0.33906 0.33943 0.33985 0.34004 0.35124 0.35510 0.35727 0.35974 0.36152 0.36234 0.36541 0.37141 0.42266 0.43054 0.45806 0.46317 0.58013 0.58558 0.58758 0.68627 RFO step: Lambda=-2.06979612D-08. 1 2 0.00091950 0.00000031 0.00000026 0.00000018 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 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 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 2.70140 2.79614 2.80439 2.80728 2.62536 2.47385 1.94859 2.89575 2.08243 2.09312 2.89112 2.08381 2.09313 2.86757 2.56646 2.86824 2.56611 2.08497 2.09517 2.09147 2.08529 2.09551 2.09251 2.86292 2.10252 2.09133 2.07235 2.07168 2.07307 2.07018 2.86325 2.56702 2.08414 2.08868 2.09377 2.07095 2.07192 2.02678 2.10094 2.12416 2.05310 2.02463 1.99140 1.91128 1.85816 1.91163 1.90737 1.88036 1.97846 1.88917 1.87057 1.91371 1.91382 1.89609 2.03524 2.10567 2.14224 2.03543 2.10353 2.14422 1.91487 2.23441 2.13390 1.94685 1.94276 1.93158 1.88686 1.88574 1.86707 1.94804 1.94295 1.93144 1.88639 1.88424 1.86772 1.88003 1.89897 1.91400 1.91994 1.94705 1.90323 2.12404 2.11946 2.03955 2.12449 2.11294 2.04548 2.02712 2.10111 2.15448 1.94823 1.92449 1.93731 1.89836 1.89178 1.86104 2.12032 2.12591 2.03695 -3.00945 0.13779 -3.09086 -1.01008 1.07024 -1.68616 2.44750 0.41919 1.34577 -0.80375 -2.83207 -1.75959 2.39661 0.35449 1.48730 -0.63969 -2.68182 0.27617 -2.87068 -2.97221 0.16413 0.08585 -3.04946 1.01036 -2.13965 -3.12349 0.00969 -1.06731 2.06587 1.10874 -2.03509 -3.06122 0.07813 -0.98081 2.15854 -3.13987 1.03413 -1.03977 0.01033 -2.09886 2.11043 -3.11477 0.04548 0.01788 -3.10506 3.13921 1.02968 -1.04507 -0.00009 -2.10962 2.09882 -3.12352 0.04396 0.01569 -3.10001 1.00493 -2.16885 -1.06243 2.04698 3.10633 -0.06745 3.12174 -1.04928 1.00911 0.01342 2.12559 -2.09921 -3.09198 0.05221 0.01499 -3.12401 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00007 0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00006 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0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00008 -0.00003 -0.00006 -0.00005 0.00002 0.00007 0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00085 0.00082 0.00081 0.00018 0.00015 0.00009 0.00046 0.00043 0.00037 -0.00001 0.00005 0.00011 -0.00029 -0.00023 -0.00017 -0.00023 -0.00030 0.00004 -0.00003 -0.00023 -0.00016 -0.00004 -0.00003 0.00009 0.00010 -0.00001 0.00000 0.00057 0.00072 0.00044 0.00059 0.00056 0.00071 0.00033 0.00035 0.00034 0.00032 0.00034 0.00033 -0.00003 0.00004 -0.00002 0.00005 0.00062 0.00064 0.00056 0.00048 0.00049 0.00041 -0.00019 -0.00007 -0.00004 0.00008 -0.00023 -0.00025 -0.00016 -0.00017 -0.00027 -0.00029 0.00057 0.00060 0.00061 0.00059 0.00062 0.00063 -0.00008 0.00007 -0.00010 0.00006 2.70131 2.79620 2.80426 2.80740 2.62537 2.47386 1.94856 2.89580 2.08246 2.09312 2.89103 2.08381 2.09313 2.86753 2.56645 2.86829 2.56610 2.08497 2.09518 2.09146 2.08528 2.09549 2.09250 2.86289 2.10251 2.09131 2.07235 2.07168 2.07306 2.07018 2.86322 2.56702 2.08413 2.08867 2.09377 2.07093 2.07191 2.02672 2.10089 2.12427 2.05307 2.02462 1.99135 1.91144 1.85820 1.91159 1.90731 1.88033 1.97840 1.88908 1.87053 1.91374 1.91396 1.89609 2.03523 2.10565 2.14227 2.03546 2.10354 2.14418 1.91486 2.23436 2.13395 1.94685 1.94276 1.93161 1.88685 1.88574 1.86707 1.94801 1.94295 1.93141 1.88639 1.88423 1.86780 1.88000 1.89891 1.91395 1.91997 1.94712 1.90327 2.12407 2.11946 2.03952 2.12453 2.11293 2.04545 2.02712 2.10110 2.15448 1.94822 1.92452 1.93730 1.89838 1.89176 1.86104 2.12032 2.12591 2.03696 -3.00951 0.13779 -3.09001 -1.00926 1.07105 -1.68598 2.44766 0.41928 1.34623 -0.80332 -2.83170 -1.75960 2.39666 0.35459 1.48701 -0.63992 -2.68199 0.27593 -2.87098 -2.97217 0.16410 0.08561 -3.04962 1.01032 -2.13968 -3.12340 0.00979 -1.06732 2.06587 1.10931 -2.03437 -3.06078 0.07872 -0.98025 2.15925 -3.13954 1.03448 -1.03943 0.01065 -2.09852 2.11075 -3.11481 0.04552 0.01785 -3.10501 3.13984 1.03032 -1.04451 0.00039 -2.10913 2.09923 -3.12371 0.04389 0.01565 -3.09993 1.00470 -2.16909 -1.06258 2.04681 3.10606 -0.06774 3.12231 -1.04868 1.00972 0.01401 2.12621 -2.09858 -3.09206 0.05228 0.01489 -3.12395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.003254 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.664456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 8 11 4 5 8 8 33 6 17 18 7 19 20 9 12 10 13 21 22 23 24 25 26 14 27 28 29 30 31 32 15 16 34 35 36 37 38 1.4295 1.4797 1.484 1.4855 1.3893 1.3091 1.0311 1.5324 1.102 1.1076 1.5299 1.1027 1.1076 1.5175 1.3581 1.5178 1.3579 1.1033 1.1087 1.1068 1.1035 1.1089 1.1073 1.515 1.1126 1.1067 1.0966 1.0963 1.097 1.0955 1.5152 1.3584 1.1029 1.1053 1.108 1.0959 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 8 2 2 2 6 6 17 2 2 2 7 7 19 4 4 9 5 5 10 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 14 14 27 6 6 29 7 7 31 11 11 15 14 14 14 34 34 35 14 14 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 5 8 8 33 6 17 18 17 18 18 7 19 20 19 20 20 9 12 12 10 13 13 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 30 31 32 32 15 16 16 34 35 36 35 36 36 37 38 38 116.126 120.3753 121.7053 117.6339 116.003 114.0987 109.5084 106.4645 109.5284 109.2845 107.7367 113.3573 108.2413 107.176 109.6473 109.6538 108.6378 116.6109 120.6459 122.7413 116.6216 120.5233 122.8549 109.7137 128.0221 122.2634 111.5465 111.3121 110.6715 108.1092 108.0452 106.9752 111.6147 111.323 110.6636 108.082 107.9592 107.0124 107.7177 108.803 109.6642 110.0047 111.5575 109.0471 121.6984 121.4362 116.8573 121.7242 121.0626 117.1975 116.1453 120.3848 123.4424 111.6254 110.2654 110.9995 108.7679 108.3913 106.6295 121.4853 121.8057 116.7089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 33 33 2 2 17 17 18 18 2 2 19 19 20 20 4 4 4 12 12 12 4 4 9 9 5 5 5 13 13 13 5 5 10 10 1 1 27 27 28 28 11 11 11 16 16 16 11 11 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 2 3 14 27 28 6 17 18 6 17 18 7 19 20 7 19 20 1 3 1 3 1 2 9 12 9 12 9 12 10 13 10 13 10 13 21 22 23 21 22 23 29 30 29 30 24 25 26 24 25 26 31 32 31 32 15 16 15 16 15 16 34 35 36 34 35 36 37 38 37 -172.4286 7.8947 -177.093 -57.8734 61.3204 -96.6098 140.2315 24.0177 77.107 -46.0517 -162.2654 -100.8169 137.3158 20.3105 85.2159 -36.6514 -153.6567 15.8232 -164.478 -170.2948 9.404 4.9188 -174.7213 57.8894 -122.5927 -178.9628 0.5551 -61.1522 118.3657 63.526 -116.6022 -175.3951 4.4767 -56.1966 123.6753 -179.9014 59.2512 -59.5746 0.5917 -120.2557 120.9185 -178.4634 2.6056 1.0242 -177.9068 179.8636 58.9962 -59.8782 -0.005 -120.8724 120.2533 -178.9643 2.5188 0.8992 -177.6177 57.5783 -124.2658 -60.8725 117.2834 177.9795 -3.8646 178.8627 -60.1193 57.8175 0.7691 121.7872 -120.2761 -177.1572 2.9912 0.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288527 0.000000 2.418469 2.395060 0.000000 2.581915 1.493547 3.708687 0.000000 3.644289 1.490323 2.872760 2.529407 0.000000 3.298597 2.442945 4.568280 1.518900 3.472420 0.000000 4.242184 2.518485 3.552473 3.129646 1.516755 4.408569 0.000000 1.408408 1.410903 1.294481 2.492765 2.473568 3.384485 3.235983 0.000000 4.697856 3.300380 5.558102 2.549875 3.799314 1.495356 4.750375 4.507563 0.000000 5.177073 3.415495 4.949883 3.424316 2.548250 4.589278 1.496695 4.405302 4.629868 0.000000 1.456183 3.584962 2.914976 3.970141 4.889940 4.401798 5.551066 2.445739 5.823553 6.589122 0.000000 3.220823 3.221796 4.868761 2.485186 4.493259 1.333986 5.492157 3.708264 2.492539 5.820445 3.942520 0.000000 4.473428 3.283529 3.425123 4.063571 2.487337 5.446152 1.333659 3.473224 5.976202 2.490054 5.605830 6.384452 0.000000 2.349680 4.523095 4.369360 4.432751 5.953252 4.613489 6.562493 3.667248 6.089558 7.383357 1.512340 3.844104 6.727448 0.000000 2.791445 4.871673 5.025309 4.456440 6.246661 4.861834 6.554796 4.182671 6.338174 7.173169 2.538149 4.271766 6.682654 1.492556 0.000000 3.454704 5.434111 5.293304 5.323541 6.889358 5.157524 7.666826 4.655818 6.547904 8.477203 2.477941 4.116660 7.912892 1.334190 2.494700 0.000000 2.148721 2.165432 3.859327 1.116393 3.338077 2.172931 3.652670 2.597075 3.429519 3.965348 3.489433 2.670214 4.326321 3.728357 3.485262 4.739380 0.000000 3.549616 2.152245 4.404096 1.116267 2.561091 2.184612 2.752745 3.308846 2.652835 2.581435 4.983550 3.356718 3.840154 5.432289 5.262334 6.371302 1.779117 0.000000 3.986943 2.126025 2.506811 3.461416 1.120601 4.256713 2.174087 2.620931 4.584743 3.417699 5.006796 5.118204 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85937 0.94194 0.89249 0.96805 1.29417 1.18358 0.17246 0.44956 0.41549 1.15929 0.83094 0.82782 0.72752 0.93948 1.03063 1.07570 0.07406 0.20353 0.24351 1.15957 0.83065 0.86581 0.74580 1.08829 0.93030 0.97236 0.33393 0.15568 0.32210 1.17428 0.81405 0.72609 0.75854 0.95463 0.86534 0.82651 0.19269 0.08726 0.12244 1.17430 0.81412 0.72731 0.73592 0.76401 0.94150 0.93704 0.07624 0.23061 0.17109 1.17446 0.81404 0.76578 0.28701 0.92635 0.86760 0.76941 -0.11086 -0.24183 0.13958 1.17444 0.81409 0.76257 0.29840 0.79431 0.93158 0.84591 0.09768 -0.13140 -0.15619 1.17451 0.81437 0.79215 0.17221 0.78942 0.86603 0.83908 0.08476 0.07877 0.13319 1.17418 0.81427 0.72584 0.72597 0.91569 0.90571 0.92190 0.23974 0.18895 0.22505 1.17419 0.81425 0.72549 0.73311 0.91617 0.92041 0.90460 0.20492 0.24719 0.19056 1.17439 0.81410 0.74607 0.67165 0.75360 0.93526 0.91464 0.07594 0.18312 0.16290 1.17436 0.81415 0.74868 0.62239 0.93562 0.93262 0.78390 0.13948 0.31682 0.28836 1.17438 0.81417 0.75037 0.62062 0.80699 0.93994 0.90024 0.27719 0.12881 0.32221 1.17445 0.81402 0.76480 0.31477 0.87701 0.79263 0.89865 -0.05218 0.12170 -0.23497 1.17416 0.81429 0.72408 0.73025 0.94683 0.92805 0.87475 0.25187 0.23122 0.13976 1.17437 0.81418 0.74999 0.60463 0.90240 0.80601 0.94162 0.19938 0.25307 0.30187 0.50523 0.24195 0.51400 0.30106 0.50089 0.23078 0.51399 0.28077 0.51296 0.25352 0.51306 0.26365 0.51138 0.26041 0.51306 0.25472 0.51132 0.25507 0.51543 0.26792 0.51496 0.27758 0.51335 0.24575 0.52283 0.25189 0.51735 0.23252 0.52246 0.25590 0.51458 0.22748 0.50741 0.23987 0.51218 0.25604 0.50653 0.23911 0.51014 0.26437 0.52025 0.24808 0.52109 0.24453 -1.1766 -0.3588 1.3327 1.8136 -91.2713 -96.3351 -99.7919 -7.0414 5.4028 1.1395 4.5281 -0.5356 -3.9925 -7.0414 5.4028 1.1395 -7.4275 -1.7415 9.3274 -2.5467 -15.2024 8.9463 -7.4902 -0.6125 -2.7865 6.5325 -3736.7494 -1575.2638 -624.6929 39.0227 -89.3299 -0.1746 69.0517 -74.3939 65.2023 -915.9488 -692.8263 -380.6870 49.9057 -5.6166 -9.7806 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 0 200.1518999999999 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305092 0.000000 2.462254 2.363377 0.000000 2.676876 1.484022 3.706521 0.000000 3.686573 1.485546 2.792005 2.576570 0.000000 3.287135 2.531303 4.345728 1.532363 3.492364 0.000000 4.396917 2.519848 3.448696 3.516646 1.529917 4.748953 0.000000 1.429518 1.389278 1.309105 2.509879 2.459968 3.268106 3.269185 0.000000 4.376880 3.108556 4.707602 2.594982 3.496297 1.517453 4.923175 3.942781 0.000000 4.861970 3.144146 4.598025 3.582524 2.593346 4.980715 1.517806 4.081357 5.380761 0.000000 1.479652 3.663459 2.907164 4.125321 4.922002 4.496220 5.578695 2.468951 5.506063 6.160785 0.000000 3.532476 3.594132 5.119496 2.512812 4.755198 1.358112 5.949369 3.997044 2.525146 6.082505 4.476590 0.000000 5.119590 3.541895 3.623924 4.746510 2.508964 5.918861 1.357926 3.898983 5.997766 2.526660 6.065378 7.104040 0.000000 2.418463 4.713456 4.385861 4.771730 6.102523 5.042710 6.706197 3.746385 6.267895 7.030032 1.514989 4.643552 7.307505 0.000000 2.951830 5.033452 5.061748 4.944864 6.401535 5.523339 6.725812 4.281461 6.901815 6.750574 2.571749 5.161433 7.369758 1.515164 0.000000 3.500680 5.725863 5.337627 5.667585 7.128031 5.609221 7.886169 4.773352 6.758916 8.261042 2.494460 4.952600 8.501928 1.358408 2.531709 0.000000 2.357970 2.123418 4.026220 1.101975 3.397742 2.165967 4.056509 2.727522 3.520741 3.894856 3.752145 2.596266 5.239485 4.109654 4.046598 5.064875 0.000000 3.689358 2.088281 4.450584 1.107631 2.604218 2.167043 3.300860 3.362757 2.865385 3.041376 5.162228 3.213934 4.639977 5.783277 5.788129 6.717499 1.784623 0.000000 3.971670 2.109108 2.418969 3.371881 1.102707 3.996798 2.165890 2.582532 3.751577 3.519858 4.979643 5.222332 2.595106 6.316159 6.818384 7.259425 4.205978 3.582027 0.000000 4.395108 2.098935 3.780763 2.605193 1.107637 3.272942 2.169657 3.317546 2.979266 2.832677 5.714313 4.621018 3.244790 6.795213 7.087572 7.744178 3.595080 2.300596 1.795411 0.000000 5.064257 4.116602 5.490044 3.542476 4.555533 2.179383 6.009543 4.779176 1.103317 6.480444 6.028704 2.659743 7.045318 6.681566 7.436648 6.966136 4.338004 3.864088 4.693018 4.039639 0.000000 5.108542 3.470685 5.323736 2.879634 3.521968 2.180565 4.797041 4.562867 1.108718 5.087616 6.362419 3.257233 5.929430 7.124617 7.603427 7.708515 3.865906 2.706938 3.920900 2.703922 1.790814 0.000000 4.209687 2.815430 3.987085 2.871240 2.973584 2.171013 4.489075 3.488555 1.106757 5.243183 5.244624 3.252159 5.388674 6.233211 6.981707 6.770799 3.864723 3.248308 2.935699 2.623034 1.788500 1.780639 0.000000 5.659311 4.137488 5.285953 4.634043 3.541279 6.065531 2.180677 4.908499 6.480608 1.103488 6.858297 7.131010 2.663461 7.700936 7.289730 8.986396 4.829662 4.101819 4.338199 3.842638 7.580899 6.164506 6.310488 0.000000 5.474383 3.538753 5.309882 3.667267 2.876888 4.900163 2.181148 4.706098 5.133559 1.108894 6.864265 6.046496 3.262066 7.690018 7.443530 8.854273 4.121945 2.845183 3.848892 2.669326 6.202684 4.627964 5.126559 1.790788 0.000000 4.198315 2.859027 4.471966 3.042331 2.872493 4.543145 2.171643 3.715967 5.242346 1.107310 5.513278 5.478646 3.250069 6.210226 5.803379 7.451657 3.076941 2.619220 3.880120 3.195566 6.315957 5.077108 5.239964 1.788112 1.781654 0.000000 2.118610 4.023960 2.791738 4.744754 5.091461 5.342108 5.497780 2.721875 6.282751 6.139212 1.112608 5.478423 5.760856 2.164801 2.851139 3.203079 4.386058 5.693386 5.080430 6.021451 6.896199 7.069842 5.904556 6.691975 6.975990 5.554879 0.000000 2.125130 3.973475 2.937641 4.493954 5.136220 4.553801 5.999720 2.758182 5.344322 6.763154 1.106682 4.507476 6.436026 2.179915 3.523046 2.613653 4.330781 5.574169 4.996063 5.875335 5.723821 6.303675 4.979327 7.526884 7.400554 6.225881 1.807291 0.000000 4.426797 4.523297 5.877852 3.527247 5.583128 2.147617 6.874650 4.866805 2.776426 7.074819 5.184390 1.096643 8.003987 5.285906 5.948224 5.341299 3.692251 4.151233 5.934481 5.358917 2.448098 3.544069 3.552660 8.142621 6.969865 6.527283 6.237829 5.029867 0.000000 3.263189 3.846696 5.281699 2.738354 5.175112 2.144613 6.189744 4.076325 3.529297 6.181708 4.108619 1.096288 7.335711 3.968927 4.300064 4.299599 2.353133 3.489825 5.724829 5.190693 3.753852 4.196109 4.174350 7.159201 6.257134 5.414727 5.115362 4.334973 1.868353 0.000000 5.909169 4.475686 4.530585 5.587084 3.524282 6.858083 2.148035 4.800261 7.006400 2.779369 6.806690 8.016693 1.097022 7.976539 7.880514 9.227531 5.967222 5.390182 3.690925 4.179571 8.071914 6.874350 6.449727 2.453435 3.553392 3.549145 6.391453 7.271774 8.957304 8.171045 0.000000 5.201347 3.761676 3.256001 5.125982 2.727177 6.116704 2.139905 3.870465 6.055278 3.527186 5.976156 7.292598 1.095493 7.342509 7.603068 8.456690 5.691194 5.184623 2.345997 3.531159 7.030296 6.104479 5.280862 3.756337 4.196890 4.167735 5.630815 6.183139 8.115671 7.595618 1.871398 0.000000 2.650674 3.266683 1.031147 4.495194 3.812973 5.066697 4.338915 1.990136 5.524682 5.433181 2.534737 5.649904 4.356876 4.029192 4.807929 4.917350 4.640941 5.323911 3.414786 4.809556 6.214735 6.231716 4.821144 6.030147 6.223213 5.226201 2.163415 2.496226 6.364871 5.693714 5.149630 3.917973 0.000000 3.957488 6.016233 6.138870 5.757816 7.415486 6.214121 7.750978 5.331017 7.641474 7.674797 3.520322 5.654169 8.435212 2.178013 1.102877 2.672466 4.794080 6.566973 7.865590 8.040499 8.088710 8.346855 7.820714 8.197991 8.318134 6.677428 3.846526 4.348273 6.343118 4.685142 8.921732 8.696721 5.863182 0.000000 2.633024 4.385916 4.889060 4.116147 5.752908 4.828746 6.041963 3.907756 6.263830 5.904005 2.846362 4.553831 6.824881 2.162748 1.105280 3.256180 3.128255 4.859822 6.315676 6.350124 6.872634 6.856790 6.438545 6.475167 6.524502 4.902672 3.233103 3.843155 5.447640 3.675927 7.331966 7.181198 4.860892 1.795094 0.000000 3.326483 5.303719 5.038158 5.455007 6.539727 6.229346 6.652021 4.452896 7.548283 6.698192 2.841888 6.045125 7.125249 2.174061 1.107976 3.258391 4.604037 6.239279 6.917017 7.339875 8.173718 8.207988 7.514868 7.094734 7.512975 5.797073 2.671932 3.861425 6.888755 5.249755 7.520197 7.355713 4.677913 1.793047 1.774876 0.000000 4.410883 6.622469 6.384858 6.410709 8.060423 6.329693 8.773026 5.753157 7.552204 9.022286 3.506460 5.517728 9.432223 2.145058 2.785415 1.095898 5.699059 7.413185 8.263850 8.637224 7.707323 8.474622 7.670426 9.720625 9.594715 8.141462 4.135285 3.708964 5.841832 4.739011 10.115853 9.448196 5.970938 2.465544 3.564426 3.550722 0.000000 3.800718 5.884793 5.294669 5.917962 7.218601 5.650521 8.122145 4.883977 6.611216 8.659602 2.729069 5.007462 8.693020 2.148795 3.535869 1.096414 5.495539 7.009765 7.206259 7.809863 6.700817 7.636460 6.537681 9.441725 9.219833 7.942906 3.480791 2.375783 5.232794 4.558413 9.495719 8.523851 4.839790 3.766869 4.179902 4.192474 1.866337 0.000000 0.6325498 0.3224734 0.2572867 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49230 LenC2= 9071 LenP2D= 29119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.847538278656 -691.915614688796 -0.068076410140 -692.140701651518 -0.225086962723 -691.174319912830 0.966381738689 -692.152833073966 -0.978513161137 -692.260237106851 -0.107404032885 -692.261641471450 -0.001404364598 -692.261942824278 -0.000301352828 -692.262014455667 -0.000071631389 -692.262034168076 -0.000019712409 -692.262033802637 0.000000365439 -692.262034526793 -0.000000724155 -692.262034577197 -0.000000050404 -692.262034610641 -0.000000033444 -692.262034613504 -0.000000002863 -692.262034613658 -0.000000000154 -692.262034613683 -0.000000000025 -692.262034614 17 6.893686765345e+02 -3.905214395641e+03 1.376392954488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62899812e-01 -1.41179252e-01 5.24306634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003544684 -0.005597042 0.003945597 0.005146279 0.023565354 0.010600072 0.021641025 -0.007299415 -0.006660634 -0.006758661 0.000673336 0.007478097 0.001328369 -0.002508155 -0.024385378 0.013603823 0.000385680 0.012988218 0.000084377 -0.018822870 -0.001506734 0.003077255 -0.012570340 0.001454634 0.001653155 -0.009155441 -0.005771402 0.005234478 -0.000580126 0.010828139 -0.002961775 0.001155504 0.000150224 -0.022763309 0.001425968 -0.002446533 -0.002414559 0.025490765 -0.005698341 0.011074478 0.011220775 -0.001355366 0.002479727 -0.001726147 0.012901757 -0.016405476 -0.010538362 -0.008896276 0.006615351 -0.003062108 -0.008262191 -0.006776785 -0.000217759 -0.009831817 -0.005673051 -0.003485857 0.009860943 -0.001136476 0.003453757 0.002936330 -0.002672675 -0.003026671 -0.001608720 0.004357110 0.000149828 0.005846162 0.005267028 0.001367144 -0.002297309 0.001389080 0.003429930 0.002939892 0.003753020 -0.004996300 -0.002623957 0.003233798 -0.002190323 0.001830341 -0.002710810 0.004275793 -0.002339069 -0.003408172 0.001627935 -0.001201367 -0.000452107 -0.014318702 -0.005781085 -0.002510989 0.007538973 0.003581715 0.006870316 0.002979144 0.013580897 -0.004346291 -0.000529980 -0.008926102 -0.012373673 0.009047387 0.000220711 -0.004281104 -0.002114262 0.000246855 0.000525712 0.000692067 -0.000182674 -0.000145298 0.006278242 0.001391990 -0.007024463 -0.003158784 0.010390961 0.003936610 0.001141060 -0.013398582 0.025490765 0.007982847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.286262479856 -692.286272589191 -0.000010109335 -692.286272457035 0.000000132155 -692.286272633386 -0.000000176351 -692.286272636396 -0.000000003010 -692.286272637394 -0.000000000998 -692.286272637399 -0.000000000005 -692.286272637399 0.000000000001 -692.286272637 8 6.886879510012e+02 -3.858185412154e+03 1.353303862692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786697 -14.015081 -13.955501 -10.004146 -9.958850 -9.929606 -9.923383 -9.922205 -9.908941 -9.903564 -9.896225 -9.892405 -9.887612 -9.885607 -9.882565 -9.876746 -0.969578 -0.860172 -0.786773 -0.739160 -0.727960 -0.712261 -0.647217 -0.635134 -0.624344 -0.614234 -0.608297 -0.599499 -0.509876 -0.490283 -0.482843 -0.466668 -0.458836 -0.437626 -0.431101 -0.416198 -0.415037 -0.405498 -0.391138 -0.389557 -0.382326 -0.364945 -0.363166 -0.360389 -0.353628 -0.337820 -0.333914 -0.331020 -0.325410 -0.322096 -0.315940 -0.306960 -0.301038 -0.297453 -0.292266 -0.229208 -0.226077 -0.214979 -0.211874 -0.200181 -0.175891 -0.033639 -0.020110 -0.010848 0.014979 0.061155 0.077433 0.088728 0.090366 0.093358 0.107735 0.115140 0.117619 0.120413 0.129703 0.132474 0.133866 0.139312 0.141332 0.143494 0.149517 0.151295 0.160560 0.164204 0.172593 0.174244 0.178400 0.180901 0.184222 0.192914 0.199320 0.202134 0.216671 0.221270 0.232779 0.238982 0.243721 0.245974 0.247485 0.259725 0.264207 0.267673 0.277414 0.283994 0.295989 0.304136 0.318654 0.324439 0.329131 0.334047 0.336214 0.344739 0.350901 0.357039 0.359538 0.366184 0.378925 0.381177 0.387483 0.397554 0.409129 0.414908 0.428026 0.437965 0.443969 0.451047 0.461445 0.468554 0.482532 0.497148 0.505492 0.519469 0.546317 0.554482 0.572628 0.576646 0.583295 0.591570 0.611281 0.621053 0.646888 0.664478 0.671827 0.683348 0.748441 0.771033 0.794827 0.817010 0.841023 0.850451 0.852167 0.876612 0.887029 0.897723 0.925890 0.935993 0.955153 0.960319 0.985413 1.000862 1.010687 1.032585 1.039100 1.069291 1.074943 1.092240 1.098784 1.113451 1.121282 1.130440 1.141170 1.147079 1.156471 1.166963 1.192123 1.195598 1.211932 1.221050 1.230625 1.248801 1.268478 1.308941 1.337621 1.381119 1.444359 1.498533 1.557598 1.767339 22.363436 22.396503 22.413422 22.435747 22.570798 22.594876 22.621585 22.634506 22.653704 22.666642 22.691955 22.708567 22.715352 31.518366 31.569485 41.544922 29.116237 22.046678 22.047534 15.959992 15.958377 15.957591 15.957090 15.957441 15.957362 15.957325 15.955895 15.956103 15.956146 15.956213 15.955873 15.955815 2.410431 1.968682 1.986097 1.555363 1.504027 1.562708 1.566853 1.478578 1.427590 1.418933 1.483369 1.613621 1.654330 1.465717 1.367698 1.442429 1.388065 1.317546 1.127630 1.124073 1.137759 1.222421 1.082505 1.068691 1.187419 1.077650 1.248510 1.093800 1.073185 1.346169 1.216625 1.343497 1.436297 1.157841 1.203945 1.337624 1.386989 1.465031 1.520184 1.193905 1.813345 1.289622 1.349464 1.782607 1.793480 1.476494 1.378791 1.395623 2.055511 1.885031 1.294136 1.329934 1.239383 1.064452 1.143848 1.084505 1.420202 1.051713 1.138905 1.249609 1.159965 1.357465 1.083767 1.194381 1.177510 1.227032 1.351981 1.078681 1.037189 1.364268 1.134357 1.477268 1.417096 1.309449 1.164164 1.197773 1.272649 1.098189 1.228569 1.292494 1.077086 1.358830 1.281940 1.346237 1.336894 1.472242 1.445730 1.538753 1.320509 1.494370 1.749419 1.661451 1.834082 1.812957 1.640960 1.722642 1.702264 1.745158 1.954586 1.686578 1.794325 1.720441 1.863259 1.812334 1.892862 1.771911 1.555617 1.970121 1.773490 2.168494 1.704971 1.857263 1.705054 2.367053 2.320180 2.175444 2.315077 2.707506 2.983473 2.715906 2.673752 2.757450 2.365904 2.430633 1.729015 1.800197 2.165276 1.819633 2.342019 2.523453 2.576512 2.681446 2.498963 2.875388 2.770088 2.961758 2.767649 2.956770 3.071537 3.020542 3.165421 2.885897 2.940359 2.939315 2.972776 2.815816 2.644095 2.733177 2.804111 2.613838 2.598288 2.653171 2.672764 2.654240 2.621253 2.626776 2.618331 2.721812 2.726803 2.722984 2.717982 2.554929 2.752680 2.786023 2.628049 2.628033 3.085513 3.216350 3.431214 3.209978 3.850955 5.329539 57.403930 57.405746 57.402564 57.399483 57.387422 57.387974 57.390613 57.398559 57.398254 57.401657 57.394208 57.392053 57.394118 80.069297 80.070400 105.844228 6.886879510012D+02 PT4240.900S 2017-12-15T17:03:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.309418 -0.112487 -0.404487 -0.521838 -0.572144 0.608466 0.568610 0.255511 -0.837300 -0.830887 -0.431663 -0.756372 -0.734911 0.529123 -0.815243 -0.747539 0.252822 0.184941 0.268329 0.205234 0.233519 0.223286 0.228210 0.232226 0.233607 0.216646 0.207463 0.240902 0.225282 0.250128 0.221649 0.257935 0.252713 0.231776 0.254361 0.225488 0.231679 0.234389 0.00000 -9.92961 -9.92338 -9.92220 -9.90894 -9.90356 -9.89622 -9.89241 -9.88761 -9.88561 -9.88257 -9.87675 -0.96958 -0.86017 -0.78677 -0.73916 -0.72796 -0.71226 -0.64722 -0.63513 -0.62434 -0.61423 -0.60830 -0.59950 -0.50988 -0.49028 -0.48284 -0.46667 -0.45884 -0.43763 -0.43110 -0.41620 -0.41504 -0.40550 -0.39114 -0.38956 -0.38233 -0.36495 -0.36317 -0.36039 -0.35363 -0.33782 -0.33391 -0.33102 -0.32541 -0.32210 -0.31594 -0.30696 -0.30104 -0.29745 -0.29227 -0.22921 -0.22608 -0.21498 -0.21187 -0.20018 -0.17589 -0.03364 -0.02011 -0.01085 0.01498 0.06116 0.07743 0.08873 0.09037 0.09336 0.10774 0.11514 0.11762 0.12041 0.12970 0.13247 0.13387 0.13931 0.14133 0.14349 0.14952 0.15130 0.16056 0.16420 0.17259 0.17424 0.17840 0.18090 0.18422 0.19291 0.19932 0.20213 0.21667 0.22127 0.23278 0.23898 0.24372 0.24597 0.24748 0.25973 0.26421 0.26767 0.27741 0.28399 0.29599 0.30414 0.31865 0.32444 0.32913 0.33405 0.33621 0.34474 0.35090 0.35704 0.35954 0.36618 0.37893 0.38118 0.38748 0.39755 0.40913 0.41491 0.42803 0.43796 0.44397 0.45105 0.46144 0.46855 0.48253 0.49715 0.50549 0.51947 0.54632 0.55448 0.57263 0.57665 0.58329 0.59157 0.61128 0.62105 0.64689 0.66448 0.67183 0.68335 0.74844 0.77103 0.79483 0.81701 0.84102 0.85045 0.85217 0.87661 0.88703 0.89772 0.92589 0.93599 0.95515 0.96032 0.98541 1.00086 1.01069 1.03259 1.03910 1.06929 1.07494 1.09224 1.09878 1.11345 1.12128 1.13044 1.14117 1.14708 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85932 0.94661 0.90344 0.96505 1.24958 1.20261 0.18612 0.42685 0.42450 1.15912 0.83117 0.81215 0.70315 0.93685 1.03085 1.12284 0.06376 0.19690 0.28716 1.15969 0.83053 0.87397 0.76934 1.07720 0.93282 0.94461 0.33042 0.20754 0.29174 1.17431 0.81413 0.73114 0.71934 0.95947 0.81641 0.86640 0.23462 0.08701 0.14595 1.17431 0.81413 0.73127 0.72118 0.76016 0.93224 0.95071 0.07739 0.19715 0.19752 1.17451 0.81407 0.76579 0.31892 0.90074 0.82656 0.80931 -0.11097 -0.06717 -0.02811 1.17451 0.81407 0.76466 0.32069 0.77852 0.88330 0.87637 0.11388 -0.08724 -0.24110 1.17453 0.81437 0.79400 0.15851 0.78008 0.86227 0.84630 0.08238 0.09934 0.11866 1.17421 0.81431 0.72277 0.74689 0.90722 0.91883 0.90188 0.21911 0.22120 0.19509 1.17421 0.81431 0.72312 0.74333 0.92296 0.92398 0.87876 0.23422 0.25349 0.15739 1.17441 0.81412 0.74419 0.67684 0.78233 0.90349 0.90727 0.08339 0.17013 0.16421 1.17443 0.81423 0.75003 0.62412 0.90440 0.87540 0.83905 0.15174 0.27894 0.31598 1.17443 0.81422 0.75128 0.62528 0.79813 0.88549 0.93326 0.27084 0.17815 0.29748 1.17449 0.81407 0.76432 0.33696 0.88949 0.77495 0.87989 -0.08692 0.14258 -0.20287 1.17420 0.81431 0.72447 0.73216 0.93859 0.91882 0.87182 0.24726 0.22066 0.15035 1.17443 0.81422 0.75149 0.61424 0.91531 0.78091 0.92067 0.18728 0.26771 0.29430 0.51201 0.24555 0.51377 0.27455 0.50835 0.23063 0.51478 0.27843 0.51040 0.25984 0.50816 0.28117 0.50800 0.24324 0.51049 0.25950 0.50842 0.28056 0.50842 0.25180 0.51157 0.28587 0.51310 0.24672 0.51380 0.26847 0.51271 0.26152 0.51422 0.27151 0.51194 0.24995 0.50290 0.25091 0.51046 0.26414 0.50548 0.24832 0.50735 0.27366 0.51312 0.26146 0.51332 0.25995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296447 -0.143941 -0.417850 -0.548768 -0.556054 0.596336 0.602344 0.269581 -0.821527 -0.825754 -0.420373 -0.728298 -0.728576 0.513051 -0.792642 -0.720556 0.242440 0.211675 0.261018 0.206794 0.229757 0.210675 0.248758 0.230011 0.211023 0.239772 0.202566 0.240179 0.217738 0.225764 0.214277 0.238103 0.246186 0.225405 0.246193 0.218986 0.225421 0.226732 0.00000 -5.18661932e-01 -1.98593215e-01 4.39453590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3183 -0.5048 1.1170 1.8001 -93.5096 -97.1433 -97.8394 -5.7615 3.7321 2.4546 2.6545 -0.9792 -1.6753 -5.7615 3.7321 2.4546 -27.1208 12.0467 -2.9666 3.4137 -3.0576 10.0104 -8.2001 4.6584 -11.3306 3.3220 -3910.5782 -1768.8803 -722.4167 25.2429 -55.8261 8.7376 -3.8491 -28.3629 -43.2242 -939.6505 -728.3306 -412.8412 7.4390 0.8262 -4.3831 0 -692.2862726 7.649E-9 1.201E-5 1.9735695,-0.7280326,-1.2455369,-4.2835062,2.7747177,1.8249396 C01 [X(C13H22N2O1)] -0.5186619 -0.1985932 0.4394536 @ 0.000029599 -0.000004298 0.000002889 -0.000051750 -0.000031275 0.000014532 -0.000014143 0.000029460 -0.000005834 0.000025326 0.000046571 -0.000025390 0.000027721 0.000010927 0.000011672 0.000007863 -0.000010097 -0.000014755 -0.000000472 0.000000864 -0.000022750 -0.000008153 -0.000015787 0.000007168 0.000005461 0.000023253 0.000002733 -0.000003074 -0.000010281 0.000026993 -0.000019768 0.000006340 -0.000006604 0.000000482 -0.000012007 -0.000003272 0.000008465 -0.000008538 0.000014939 0.000009273 0.000001593 0.000004149 -0.000000385 -0.000016335 0.000003213 -0.000013270 0.000008799 -0.000003605 -0.000006461 -0.000012896 0.000013610 -0.000000047 -0.000003505 -0.000003492 -0.000002922 0.000005830 -0.000000030 -0.000004123 0.000000269 -0.000005435 0.000001044 0.000003127 -0.000013456 0.000001095 -0.000001981 -0.000005232 0.000001196 0.000001687 -0.000004499 -0.000005865 0.000000035 0.000000532 0.000006302 0.000005644 -0.000006096 -0.000001325 -0.000000555 -0.000002308 0.000002257 -0.000002829 0.000004344 0.000004664 -0.000002222 0.000004511 0.000001853 0.000001191 -0.000006836 0.000005332 0.000000754 -0.000007717 -0.000007438 0.000004878 0.000000758 -0.000005918 0.000010240 0.000003303 0.000000305 -0.000003636 0.000009076 0.000000551 -0.000009381 0.000002004 0.000002792 -0.000000688 0.000001564 -0.000005265 -0.000005290 0.000004215 0.000005927 -0.000007415 0.000002068 0.000002870 -0.000002446 0.000003039 200.1518999999999 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000234185 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12109.inp" -scrdir="/scratch/" chk=000234185-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 000234185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000060 0.086431 0.028099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.864009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.9073341862 204 472 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305092 0.000000 2.462254 2.363377 0.000000 2.676877 1.484022 3.706520 0.000000 3.686573 1.485546 2.792005 2.576570 0.000000 3.287135 2.531303 4.345727 1.532363 3.492363 0.000000 4.396917 2.519847 3.448695 3.516645 1.529917 4.748952 0.000000 1.429518 1.389278 1.309105 2.509879 2.459968 3.268106 3.269185 0.000000 4.376879 3.108556 4.707601 2.594982 3.496296 1.517452 4.923175 3.942781 0.000000 4.861969 3.144146 4.598024 3.582523 2.593346 4.980714 1.517805 4.081356 5.380761 0.000000 1.479651 3.663459 2.907164 4.125321 4.922002 4.496220 5.578694 2.468951 5.506062 6.160784 0.000000 3.532476 3.594132 5.119496 2.512813 4.755198 1.358113 5.949370 3.997045 2.525147 6.082506 4.476589 0.000000 5.119590 3.541895 3.623925 4.746510 2.508965 5.918861 1.357926 3.898983 5.997766 2.526660 6.065377 7.104041 0.000000 2.418463 4.713457 4.385860 4.771731 6.102523 5.042711 6.706197 3.746385 6.267895 7.030032 1.514990 4.643553 7.307506 0.000000 2.951830 5.033453 5.061748 4.944864 6.401535 5.523339 6.725811 4.281461 6.901815 6.750574 2.571749 5.161433 7.369758 1.515164 0.000000 3.500680 5.725863 5.337627 5.667585 7.128031 5.609221 7.886169 4.773353 6.758916 8.261041 2.494460 4.952600 8.501928 1.358408 2.531709 0.000000 2.357970 2.123419 4.026220 1.101975 3.397742 2.165967 4.056509 2.727522 3.520741 3.894856 3.752145 2.596267 5.239486 4.109655 4.046598 5.064875 0.000000 3.689358 2.088281 4.450584 1.107630 2.604218 2.167043 3.300860 3.362757 2.865384 3.041376 5.162227 3.213934 4.639978 5.783277 5.788129 6.717498 1.784623 0.000000 3.971670 2.109108 2.418969 3.371881 1.102707 3.996798 2.165891 2.582532 3.751578 3.519858 4.979642 5.222333 2.595107 6.316159 6.818383 7.259425 4.205979 3.582028 0.000000 4.395108 2.098935 3.780763 2.605192 1.107637 3.272941 2.169657 3.317546 2.979266 2.832677 5.714312 4.621019 3.244791 6.795214 7.087572 7.744178 3.595080 2.300596 1.795412 0.000000 5.064257 4.116602 5.490043 3.542477 4.555533 2.179384 6.009543 4.779176 1.103317 6.480444 6.028704 2.659743 7.045319 6.681566 7.436648 6.966136 4.338004 3.864088 4.693019 4.039639 0.000000 5.108542 3.470685 5.323736 2.879634 3.521968 2.180565 4.797041 4.562867 1.108719 5.087616 6.362419 3.257233 5.929431 7.124617 7.603427 7.708515 3.865907 2.706937 3.920901 2.703922 1.790815 0.000000 4.209687 2.815429 3.987085 2.871241 2.973583 2.171013 4.489075 3.488555 1.106756 5.243183 5.244624 3.252160 5.388674 6.233211 6.981707 6.770799 3.864723 3.248308 2.935699 2.623034 1.788500 1.780640 0.000000 5.659312 4.137489 5.285953 4.634043 3.541280 6.065531 2.180677 4.908499 6.480608 1.103489 6.858297 7.131010 2.663461 7.700937 7.289730 8.986396 4.829662 4.101819 4.338199 3.842638 7.580899 6.164506 6.310488 0.000000 5.474384 3.538754 5.309882 3.667267 2.876889 4.900163 2.181148 4.706099 5.133560 1.108895 6.864265 6.046497 3.262066 7.690019 7.443530 8.854273 4.121945 2.845183 3.848892 2.669326 6.202685 4.627964 5.126560 1.790788 0.000000 4.198315 2.859026 4.471965 3.042330 2.872494 4.543145 2.171642 3.715966 5.242346 1.107310 5.513277 5.478646 3.250068 6.210225 5.803378 7.451657 3.076941 2.619221 3.880120 3.195566 6.315958 5.077108 5.239964 1.788112 1.781655 0.000000 2.118610 4.023960 2.791737 4.744754 5.091461 5.342107 5.497779 2.721875 6.282750 6.139212 1.112608 5.478423 5.760856 2.164801 2.851139 3.203079 4.386058 5.693386 5.080429 6.021451 6.896199 7.069842 5.904556 6.691976 6.975990 5.554878 0.000000 2.125130 3.973475 2.937641 4.493954 5.136220 4.553801 5.999720 2.758183 5.344322 6.763154 1.106682 4.507476 6.436026 2.179914 3.523045 2.613654 4.330781 5.574169 4.996064 5.875335 5.723821 6.303675 4.979327 7.526885 7.400555 6.225880 1.807290 0.000000 4.426797 4.523297 5.877852 3.527248 5.583128 2.147617 6.874650 4.866805 2.776426 7.074819 5.184390 1.096642 8.003988 5.285907 5.948225 5.341300 3.692251 4.151232 5.934482 5.358917 2.448098 3.544069 3.552660 8.142621 6.969866 6.527282 6.237829 5.029868 0.000000 3.263188 3.846697 5.281698 2.738354 5.175112 2.144614 6.189744 4.076325 3.529297 6.181708 4.108619 1.096288 7.335712 3.968927 4.300063 4.299599 2.353132 3.489825 5.724829 5.190693 3.753853 4.196109 4.174350 7.159202 6.257135 5.414727 5.115361 4.334973 1.868353 0.000000 5.909169 4.475686 4.530585 5.587083 3.524282 6.858082 2.148035 4.800261 7.006400 2.779369 6.806689 8.016693 1.097022 7.976540 7.880514 9.227531 5.967222 5.390183 3.690925 4.179571 8.071914 6.874350 6.449727 2.453435 3.553392 3.549145 6.391453 7.271774 8.957304 8.171046 0.000000 5.201346 3.761676 3.256001 5.125982 2.727177 6.116703 2.139905 3.870464 6.055278 3.527186 5.976155 7.292598 1.095493 7.342509 7.603068 8.456690 5.691194 5.184623 2.345997 3.531160 7.030296 6.104479 5.280862 3.756337 4.196891 4.167735 5.630814 6.183139 8.115671 7.595618 1.871398 0.000000 2.650674 3.266684 1.031148 4.495194 3.812973 5.066697 4.338915 1.990137 5.524682 5.433180 2.534737 5.649904 4.356876 4.029192 4.807929 4.917351 4.640941 5.323911 3.414786 4.809556 6.214735 6.231716 4.821144 6.030148 6.223213 5.226200 2.163415 2.496226 6.364871 5.693715 5.149630 3.917972 0.000000 3.957488 6.016234 6.138870 5.757816 7.415487 6.214121 7.750978 5.331017 7.641474 7.674797 3.520322 5.654169 8.435212 2.178013 1.102877 2.672465 4.794080 6.566973 7.865590 8.040499 8.088710 8.346855 7.820714 8.197991 8.318134 6.677428 3.846526 4.348273 6.343118 4.685142 8.921732 8.696721 5.863182 0.000000 2.633024 4.385916 4.889060 4.116148 5.752908 4.828746 6.041963 3.907756 6.263830 5.904005 2.846361 4.553831 6.824881 2.162748 1.105279 3.256179 3.128255 4.859823 6.315676 6.350125 6.872634 6.856791 6.438546 6.475168 6.524503 4.902672 3.233102 3.843154 5.447640 3.675927 7.331967 7.181198 4.860892 1.795094 0.000000 3.326482 5.303719 5.038158 5.455007 6.539727 6.229346 6.652020 4.452896 7.548282 6.698191 2.841887 6.045124 7.125249 2.174060 1.107976 3.258391 4.604037 6.239279 6.917016 7.339875 8.173718 8.207987 7.514868 7.094734 7.512975 5.797072 2.671933 3.861424 6.888754 5.249754 7.520197 7.355712 4.677913 1.793047 1.774875 0.000000 4.410883 6.622469 6.384858 6.410709 8.060423 6.329693 8.773026 5.753158 7.552203 9.022285 3.506461 5.517728 9.432223 2.145059 2.785415 1.095898 5.699058 7.413184 8.263850 8.637224 7.707323 8.474622 7.670426 9.720625 9.594715 8.141461 4.135285 3.708963 5.841832 4.739010 10.115853 9.448196 5.970939 2.465544 3.564426 3.550722 0.000000 3.800718 5.884793 5.294669 5.917963 7.218601 5.650521 8.122144 4.883977 6.611215 8.659602 2.729069 5.007462 8.693020 2.148795 3.535869 1.096414 5.495539 7.009764 7.206259 7.809863 6.700817 7.636460 6.537681 9.441725 9.219833 7.942906 3.480791 2.375783 5.232794 4.558412 9.495719 8.523850 4.839790 3.766869 4.179902 4.192474 1.866337 0.000000 C13H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:12,9,13,10,16,15,4,5,11,6,7,14,8,3,2,1/E:(1,3)(2,4)(7,8)(10,11)/CRV:1.3,3.3,5.3,10.3,11.3,12.3,13.3,14.2/rA:38ONN2CCC3C3C3CCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s1s2s3;s6;s7;s1;s6;s7;s11;s14;s14;s4;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6325498 0.3224734 0.2572867 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= 9870 NPrTT= 49230 LenC2= 9071 LenP2D= 29119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.74D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -691.891467072887 -691.938791271285 -0.047324198398 -692.161732555129 -0.222941283844 -691.259819456980 0.901913098149 -692.190389403203 -0.930569946222 -692.284523496396 -0.094134093193 -692.285873239237 -0.001349742841 -692.286013092481 -0.000139853244 -692.286076017549 -0.000062925068 -692.286243076959 -0.000167059411 -692.286242697302 0.000000379657 -692.286243517659 -0.000000820356 -692.286243689353 -0.000000171694 -692.286243731651 -0.000000042298 -692.286243734482 -0.000000002830 -692.286243734606 -0.000000000124 -692.286243734651 -0.000000000045 -692.286243735 17 6.886880095794e+02 -3.858185341747e+03 1.353303754247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.49D+02 6.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 6.63D+01 2.31D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.12D-01 3.90D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.19D-05 6.43D-04. 55 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.50D-09 2.48D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 4.26D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.909 23.357 151.180 3.720 8.638 135.745 307.027 53.901 250.152 12.418 36.994 243.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2635.900S 2017-12-15T17:14:52.000+01:00 -18.78671 -14.01509 -13.95550 -10.00415 -9.95886 -9.92960 -9.92338 -9.92220 -9.90894 -9.90356 -9.89622 -9.89240 -9.88762 -9.88561 -9.88257 -9.87674 -0.96958 -0.86017 -0.78677 -0.73916 -0.72796 -0.71226 -0.64722 -0.63514 -0.62434 -0.61424 -0.60830 -0.59950 -0.50988 -0.49028 -0.48284 -0.46667 -0.45884 -0.43763 -0.43111 -0.41620 -0.41504 -0.40550 -0.39113 -0.38955 -0.38233 -0.36494 -0.36316 -0.36039 -0.35363 -0.33782 -0.33391 -0.33102 -0.32541 -0.32210 -0.31594 -0.30696 -0.30104 -0.29746 -0.29227 -0.22920 -0.22608 -0.21498 -0.21188 -0.20018 -0.17590 -0.03364 -0.02011 -0.01084 0.01497 0.06115 0.07743 0.08874 0.09036 0.09335 0.10775 0.11513 0.11763 0.12042 0.12970 0.13248 0.13386 0.13932 0.14133 0.14351 0.14952 0.15130 0.16057 0.16420 0.17260 0.17424 0.17840 0.18090 0.18422 0.19292 0.19932 0.20213 0.21668 0.22127 0.23278 0.23898 0.24372 0.24596 0.24748 0.25973 0.26421 0.26767 0.27742 0.28398 0.29597 0.30413 0.31865 0.32444 0.32915 0.33405 0.33619 0.34472 0.35092 0.35703 0.35955 0.36616 0.37890 0.38114 0.38746 0.39756 0.40911 0.41489 0.42802 0.43797 0.44395 0.45107 0.46148 0.46855 0.48252 0.49716 0.50550 0.51947 0.54632 0.55447 0.57264 0.57664 0.58328 0.59156 0.61129 0.62105 0.64687 0.66448 0.67179 0.68336 0.74843 0.77105 0.79483 0.81700 0.84101 0.85045 0.85215 0.87661 0.88703 0.89772 0.92589 0.93599 0.95515 0.96032 0.98541 1.00086 1.01068 1.03259 1.03909 1.06929 1.07493 1.09224 1.09879 1.11345 1.12127 1.13043 1.14117 1.14708 1.15647 1.16697 1.19212 1.19561 1.21193 1.22105 1.23062 1.24880 1.26848 1.30893 1.33762 1.38117 1.44432 1.49855 1.55755 1.76731 22.36343 22.39650 22.41342 22.43574 22.57079 22.59488 22.62159 22.63451 22.65370 22.66664 22.69196 22.70856 22.71535 31.51836 31.56948 41.54491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296348 -0.143939 -0.417903 -0.548702 -0.555958 0.596379 0.602342 0.269554 -0.821641 -0.825700 -0.420507 -0.728293 -0.728635 0.513046 -0.792532 -0.720526 0.242501 0.211562 0.261015 0.206699 0.229787 0.210675 0.248778 0.230004 0.211009 0.239785 0.202638 0.240183 0.217739 0.225770 0.214256 0.238138 0.246179 0.225385 0.246169 0.218962 0.225419 0.226710 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 O N N C C C C C C C C C C C C C -0.296348 -0.143939 -0.171723 -0.094638 -0.088245 0.596379 0.602342 0.269554 -0.132401 -0.144902 0.022314 -0.284784 -0.276241 0.513046 -0.102016 -0.268398 0.00000 5.05810192e-01 1.59692481e-01 4.69283510e-01 1.92908688e+02 2.33574633e+01 1.51179624e+02 3.71952929e+00 8.63848746e+00 1.35744612e+02 -11.8369 -2.7064 -0.0005 -0.0003 0.0005 1.5921 21.0258 24.2881 35.1177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1629 23.7442 34.9033 40.0283 52.4125 54.2862 71.9760 85.8082 105.7490 125.5681 165.3932 175.1303 187.1131 206.9783 227.8080 264.9719 285.3256 317.4406 370.4609 393.2088 396.9841 407.1835 416.5378 438.7725 467.7098 480.6121 538.8872 581.3790 608.1100 642.3430 672.7566 687.9174 701.1452 727.7353 795.0416 809.9655 815.2201 844.6235 901.0592 925.4302 937.3368 947.1333 953.5660 955.3291 964.2386 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