Gaussian 09 GINC-KIMIK2078 CBGUSER 000280267 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28547.inp" -scrdir="/scratch/" chk=000280267.chk nprocshared=4 mem=3GB #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 000280267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 15 14 4 14 30 5 6 7 10 8 11 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 16 31 32 33 34 35 1.3926 1.4708 1.212 1.4495 1.3865 1.0177 1.4111 1.4111 1.4106 1.4944 1.4106 1.4944 1.3999 1.4959 1.3999 1.4959 1.0896 1.0974 1.1018 1.098 1.1018 1.0974 1.0979 1.0992 1.1 1.0975 1.1 1.0992 1.0975 1.5134 1.1037 1.1037 1.0964 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 4 4 14 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 30 30 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 16 31 32 31 32 32 33 34 35 34 35 35 115.066 121.7958 117.8195 120.3847 118.8615 118.8671 122.2646 118.2996 121.3583 120.3279 118.3006 121.3375 120.3476 119.7869 120.9279 119.2833 119.7855 120.932 119.2807 121.5599 119.2186 119.2188 113.3251 110.1185 112.1263 106.7172 106.62 107.6133 110.1138 113.3038 112.1464 106.7251 107.6177 106.6143 111.3416 111.0887 112.6163 107.4753 107.0801 106.9624 111.0858 111.3426 112.617 107.4767 106.9622 107.0804 122.9675 107.277 129.7555 103.5614 107.7041 107.7042 113.6999 113.7 109.9403 111.1895 111.3815 111.3815 108.03 108.0302 106.628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 14 14 30 30 4 4 30 30 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 3 16 31 32 5 6 5 6 1 2 1 2 7 10 7 10 8 11 8 11 9 12 9 12 18 19 20 18 19 20 9 13 9 13 21 22 23 21 22 23 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 0.0068 179.9948 179.9954 -59.2722 59.2628 -90.81 90.1181 89.1348 -89.9371 179.9531 -0.06 0.0097 179.9966 -178.6957 2.6681 0.3431 -178.293 178.7118 -2.6632 -0.3269 178.298 0.0817 -179.4168 178.7325 -0.766 -20.7357 98.7072 -141.5035 160.6555 -79.9016 39.8877 -0.1142 179.3914 -178.7533 0.7523 -98.3142 21.1213 141.8809 80.2829 -160.2817 -39.5221 -0.5236 -179.9275 178.9831 -0.4207 -61.8405 57.91 177.8697 118.6585 -121.591 -1.6313 0.5403 179.9442 -178.9735 0.4304 -57.9108 61.8401 -177.8687 121.5972 -118.6518 1.6394 179.9988 -59.4523 59.4496 63.4141 -176.0369 -57.135 -63.4164 57.1325 176.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8202 LenP2D= 26614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00192 0.00309 0.00508 0.00590 0.00787 0.01075 0.01480 0.01521 0.01526 0.01593 0.01725 0.01770 0.01920 0.01949 0.02055 0.02090 0.02243 0.03130 0.05270 0.05515 0.05663 0.05818 0.05835 0.07097 0.07113 0.07135 0.07167 0.07176 0.07221 0.07242 0.07362 0.11113 0.13498 0.15229 0.15888 0.15964 0.15977 0.15989 0.15998 0.16000 0.16002 0.16003 0.16007 0.16020 0.16035 0.16052 0.16062 0.16169 0.16208 0.16555 0.22287 0.22418 0.23504 0.24664 0.24981 0.24988 0.25007 0.25078 0.25512 0.26481 0.28344 0.28489 0.31298 0.32761 0.32824 0.32999 0.33257 0.33283 0.33337 0.33487 0.33524 0.33637 0.33707 0.33756 0.33780 0.33810 0.33823 0.33834 0.33937 0.33960 0.33969 0.34018 0.34110 0.34636 0.34854 0.38475 0.38850 0.39479 0.41074 0.43125 0.44582 0.45343 0.45549 0.46632 0.47944 0.49360 0.60192 0.88176 RFO step: Lambda=-9.06270143D-08. 1 2 3 0.00160439 0.00000291 0.00000000 0.00000309 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.67474 2.81304 2.37138 2.72038 2.61623 1.93164 2.69652 2.69103 2.68680 2.87335 2.69351 2.86450 2.67430 2.87400 2.67187 2.87230 2.07369 2.08777 2.08151 2.09728 2.08998 2.08711 2.08320 2.09051 2.09278 2.08486 2.08963 2.09292 2.08501 2.88360 2.08874 2.08891 2.08878 2.08543 2.08538 2.00622 2.19224 2.06985 2.00813 2.04662 2.09576 2.14018 2.07025 2.09264 2.12029 2.05914 2.11278 2.11120 2.07236 2.12401 2.08665 2.08207 2.11594 2.08506 2.14126 2.07068 2.07124 1.93995 1.94666 1.95626 1.88153 1.87207 1.86316 1.93623 1.93708 1.94620 1.86123 1.89195 1.88821 1.95382 1.95319 1.93204 1.86722 1.87942 1.87419 1.94951 1.95291 1.93414 1.86512 1.88257 1.87584 2.16674 1.88435 2.23209 1.86180 1.89572 1.89695 1.96071 1.96130 1.88557 1.91614 1.93630 1.93551 1.89113 1.89128 1.89228 0.00590 -3.13369 -3.13913 -1.02196 1.02550 -2.14462 1.03383 0.81562 -2.28911 3.08979 -0.04970 0.12391 -3.01557 -3.10887 0.03810 -0.00516 -3.14137 -3.13942 0.01541 0.04109 -3.08728 -0.02831 3.13247 3.10782 -0.01459 0.69456 2.79488 -1.40024 -2.44150 -0.34118 1.74689 -0.04289 3.11505 3.08548 -0.03976 -1.49364 0.57230 2.67884 1.66157 -2.55567 -0.44913 0.02619 -3.11886 -3.13417 0.00397 -0.99417 1.10195 -3.09123 2.16676 -2.02031 0.06970 0.01035 -3.12778 3.13589 -0.00225 -0.96166 1.12858 -3.06126 2.19631 -1.99663 0.09671 3.13981 -1.05360 1.05035 1.06451 -3.12890 -1.02495 -1.06624 1.02353 3.12749 -0.00003 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00006 -0.00006 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00007 0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00005 0.00010 -0.00003 0.00001 -0.00009 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00004 -0.00003 0.00006 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00008 -0.00004 -0.00004 0.00000 0.00011 -0.00011 0.00009 -0.00016 0.00008 0.00005 -0.00008 0.00003 -0.00004 0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00005 -0.00007 -0.00013 0.00022 0.00017 -0.00012 -0.00014 -0.00011 0.00008 0.00016 -0.00005 0.00007 -0.00006 -0.00004 0.00004 -0.00003 0.00006 0.00004 -0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00010 -0.00007 0.00006 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00127 -0.00090 -0.00014 -0.00015 -0.00016 0.00048 0.00053 0.00064 0.00069 -0.00094 -0.00055 -0.00110 -0.00070 0.00023 -0.00003 0.00017 -0.00008 -0.00041 -0.00090 -0.00036 -0.00084 0.00012 -0.00003 0.00037 0.00022 -0.00155 -0.00136 -0.00165 -0.00182 -0.00162 -0.00191 0.00026 0.00006 0.00074 0.00054 0.00164 0.00167 0.00175 0.00114 0.00118 0.00125 -0.00022 -0.00020 -0.00007 -0.00006 -0.00006 -0.00017 -0.00012 -0.00021 -0.00032 -0.00027 0.00002 0.00001 0.00022 0.00020 -0.00306 -0.00311 -0.00302 -0.00325 -0.00330 -0.00321 0.00005 0.00002 0.00007 0.00008 0.00005 0.00010 0.00005 0.00001 0.00006 -0.00002 -0.00002 -0.00006 0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00006 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 -0.00011 -0.00002 0.00021 0.00003 -0.00009 0.00007 -0.00004 0.00008 -0.00003 -0.00003 -0.00010 0.00013 -0.00001 -0.00004 0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00012 0.00004 -0.00002 0.00004 -0.00017 -0.00003 0.00003 0.00006 0.00007 0.00000 0.00000 -0.00016 0.00002 0.00004 0.00005 -0.00003 -0.00005 -0.00003 -0.00007 0.00012 0.00006 -0.00004 -0.00004 -0.00003 0.00009 -0.00002 -0.00007 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00010 -0.00003 0.00001 -0.00001 -0.00002 -0.00007 0.00010 -0.00063 -0.00107 -0.00109 -0.00108 0.00047 0.00030 0.00103 0.00086 0.00057 -0.00020 0.00005 -0.00072 -0.00021 -0.00022 -0.00004 -0.00005 0.00009 0.00020 -0.00009 0.00002 0.00011 -0.00002 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-0.00004 0.00000 0.00009 -0.00006 0.00001 0.00000 -0.00010 0.00006 0.00007 -0.00004 -0.00007 0.00007 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00008 -0.00002 0.00006 -0.00003 -0.00004 -0.00005 -0.00117 -0.00153 -0.00121 -0.00123 -0.00125 0.00096 0.00084 0.00167 0.00155 -0.00037 -0.00075 -0.00104 -0.00142 0.00002 -0.00025 0.00014 -0.00013 -0.00032 -0.00069 -0.00045 -0.00082 0.00022 -0.00006 0.00050 0.00022 -0.00102 -0.00066 -0.00098 -0.00130 -0.00094 -0.00126 0.00039 0.00013 0.00076 0.00050 0.00099 0.00108 0.00104 0.00061 0.00069 0.00065 -0.00028 -0.00028 -0.00001 -0.00001 -0.00111 -0.00122 -0.00116 -0.00140 -0.00151 -0.00144 -0.00004 -0.00003 0.00021 0.00022 -0.00448 -0.00456 -0.00438 -0.00473 -0.00481 -0.00463 0.00001 0.00001 -0.00003 0.00004 0.00004 0.00000 0.00004 0.00004 -0.00001 2.67465 2.81303 2.37137 2.72053 2.61617 1.93164 2.69641 2.69100 2.68689 2.87335 2.69357 2.86450 2.67427 2.87397 2.67188 2.87229 2.07367 2.08767 2.08151 2.09733 2.08993 2.08718 2.08320 2.09054 2.09276 2.08485 2.08969 2.09285 2.08501 2.88357 2.08876 2.08888 2.08878 2.08544 2.08539 2.00631 2.19215 2.06984 2.00834 2.04673 2.09563 2.14021 2.07020 2.09282 2.12015 2.05919 2.11251 2.11141 2.07240 2.12390 2.08673 2.08202 2.11599 2.08506 2.14126 2.07065 2.07127 1.94002 1.94663 1.95612 1.88179 1.87207 1.86301 1.93611 1.93703 1.94635 1.86138 1.89189 1.88812 1.95377 1.95319 1.93213 1.86716 1.87944 1.87419 1.94941 1.95298 1.93421 1.86508 1.88250 1.87591 2.16675 1.88440 2.23204 1.86181 1.89570 1.89696 1.96070 1.96133 1.88556 1.91623 1.93628 1.93556 1.89110 1.89124 1.89223 0.00473 -3.13522 -3.14034 -1.02319 1.02425 -2.14367 1.03467 0.81729 -2.28756 3.08942 -0.05044 0.12287 -3.01699 -3.10885 0.03785 -0.00502 -3.14150 -3.13974 0.01471 0.04064 -3.08810 -0.02808 3.13241 3.10831 -0.01438 0.69353 2.79422 -1.40122 -2.44280 -0.34211 1.74563 -0.04250 3.11518 3.08624 -0.03926 -1.49265 0.57338 2.67987 1.66218 -2.55497 -0.44848 0.02591 -3.11915 -3.13417 0.00396 -0.99528 1.10072 -3.09239 2.16536 -2.02182 0.06825 0.01031 -3.12781 3.13610 -0.00203 -0.96614 1.12403 -3.06563 2.19157 -2.00145 0.09208 3.13981 -1.05360 1.05032 1.06454 -3.12887 -1.02495 -1.06620 1.02357 3.12748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.009180 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.038525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 15 14 4 14 30 5 6 7 10 8 11 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 16 31 32 33 34 35 1.4154 1.4886 1.2549 1.4396 1.3845 1.0222 1.4269 1.424 1.4218 1.5205 1.4253 1.5158 1.4152 1.5209 1.4139 1.52 1.0974 1.1048 1.1015 1.1098 1.106 1.1045 1.1024 1.1062 1.1075 1.1033 1.1058 1.1075 1.1033 1.5259 1.1053 1.1054 1.1053 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 14 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 1 2 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 30 30 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 3 3 16 31 32 31 32 32 33 34 35 34 35 35 114.9478 125.6061 118.5936 115.0576 117.2628 120.0783 122.6233 118.6164 119.8992 121.4836 117.9798 121.0531 120.9626 118.7375 121.697 119.5565 119.2941 121.2343 119.4651 122.6853 118.6411 118.6733 111.1511 111.5353 112.0855 107.8038 107.2615 106.7514 110.9376 110.9864 111.5092 106.6404 108.4005 108.1863 111.9456 111.9096 110.698 106.9837 107.6831 107.383 111.6988 111.8937 110.8183 106.8636 107.8632 107.4776 124.1448 107.9655 127.8895 106.6735 108.6165 108.687 112.3405 112.3743 108.0352 109.787 110.9419 110.8964 108.3538 108.3622 108.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 14 14 30 30 4 4 30 30 3 3 6 6 3 3 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 3 16 31 32 5 6 5 6 1 2 1 2 7 10 7 10 8 11 8 11 9 12 9 12 18 19 20 18 19 20 9 13 9 13 21 22 23 21 22 23 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 33 34 35 33 34 35 33 34 0.3378 -179.5472 -179.8589 -58.5538 58.7566 -122.8779 59.2344 46.7316 -131.1561 177.0321 -2.8474 7.0998 -172.7797 -178.1253 2.1829 -0.2956 -179.9874 -179.8754 0.8827 2.354 -176.8879 -1.6219 179.4772 178.0648 -0.8361 39.7952 160.1348 -80.2279 -139.8876 -19.548 100.0893 -2.4575 178.4791 176.7852 -2.2782 -85.5795 32.7904 153.486 95.2012 -146.4289 -25.7333 1.5006 -178.6975 -179.5745 0.2274 -56.9616 63.1369 -177.1147 124.1463 -115.7552 3.9933 0.593 -179.2088 179.6731 -0.1286 -55.0991 64.663 -175.3972 125.8391 -114.3988 5.541 179.8976 -60.3671 60.1807 60.9917 -179.273 -58.7252 -61.0911 58.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290241 0.000000 2.238001 2.353933 0.000000 3.624351 2.940768 1.449528 0.000000 4.467596 3.629077 2.463080 1.411052 0.000000 4.465526 3.618887 2.463155 1.411055 2.471423 0.000000 5.816705 4.716450 3.745938 2.422400 1.410578 2.833474 0.000000 5.815102 4.708545 3.746006 2.422423 2.833500 1.410587 2.443494 0.000000 6.364722 5.155962 4.224423 2.775097 2.431318 2.431306 1.399882 1.399879 0.000000 4.368918 3.840155 2.889002 2.533546 1.494376 3.840720 2.520254 4.327617 3.802132 0.000000 4.364058 3.820052 2.888655 2.533273 3.840529 1.494356 4.327577 2.520493 3.802272 5.064801 0.000000 6.926873 5.806050 4.992192 3.806828 2.529146 4.328942 1.495932 3.800200 2.499215 2.934065 5.822837 0.000000 6.924134 5.792863 4.992327 3.806875 4.328962 2.529203 3.800175 1.495930 2.499177 5.822862 2.934596 4.994330 0.000000 1.392568 1.212038 1.386544 2.478219 3.338197 3.333006 4.608202 4.604415 5.106326 3.499089 3.488474 5.769136 5.762941 0.000000 1.470793 2.693761 3.598383 4.877774 5.650873 5.646280 6.965201 6.961437 7.516411 5.438585 5.428321 8.008832 8.002125 2.416185 0.000000 2.344694 4.158273 4.564563 5.968436 6.751880 6.750035 8.122075 8.120520 8.706136 6.424110 6.419620 9.149278 9.146470 3.647288 1.513424 0.000000 7.447505 6.150461 5.313988 3.864673 3.414866 3.414862 2.153127 2.153127 1.089577 4.671460 4.671689 2.686866 2.686812 6.173113 8.575578 9.786560 0.000000 3.617800 3.649647 2.485845 2.699774 2.176267 4.102383 3.433511 4.872995 4.593787 1.097411 5.097589 3.987933 6.351647 3.047754 4.725468 5.545592 5.544240 0.000000 4.537621 3.634208 3.405409 3.114386 2.140030 4.362922 2.965871 4.804971 4.232222 1.101779 5.553079 3.172915 6.267183 3.613551 5.360266 6.462068 5.034163 1.764602 0.000000 5.326174 4.937155 3.827025 3.374331 2.162108 4.578857 2.735312 4.856908 4.098718 1.097976 5.881390 2.659799 6.324376 4.553876 6.417561 7.298370 4.810194 1.760437 1.775266 0.000000 4.525286 3.603379 3.399917 3.111363 4.360726 2.139974 4.805013 2.968872 4.234382 5.549820 1.101806 6.267374 3.178790 3.595140 5.341015 6.449765 5.037439 5.628766 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13234 0.85936 0.94673 0.88265 0.97532 1.29236 1.17281 0.15688 0.48472 0.39522 1.13243 0.85925 0.97151 0.82781 1.29095 1.07178 1.05769 0.42220 0.39394 0.20364 1.15905 0.83122 0.80946 0.74500 0.94992 1.22210 0.96828 0.13438 0.51642 0.17560 1.17433 0.81384 0.75099 0.39023 0.79156 0.94956 0.84176 0.02227 0.00979 0.22030 1.17435 0.81380 0.75449 0.40219 0.91471 0.90613 0.78194 -0.09527 -0.05201 0.18757 1.17435 0.81380 0.75452 0.40225 0.91461 0.90617 0.78190 -0.09488 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0.51205 0.26120 0.51527 0.24909 0.48970 0.18586 0.51457 0.26103 0.51457 0.26100 0.51159 0.27784 0.51084 0.25970 0.51084 0.25970 -0.0903 0.0138 1.9734 1.9755 -82.7918 -88.6931 -100.3990 0.0007 2.4830 -0.0108 7.8362 1.9348 -9.7710 0.0007 2.4830 -0.0108 31.7187 0.0940 5.9401 -10.5229 -0.0264 -16.9174 -1.3629 0.1467 -3.7450 -0.0595 -4145.0847 -1483.5673 -297.3953 0.8445 -51.8930 1.2624 -0.8664 -7.0029 -0.9004 -989.1577 -839.3877 -285.5580 -0.3171 -14.9814 0.5411 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 0 202.1445999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360506 0.000000 2.264712 2.371782 0.000000 3.660768 2.999140 1.439561 0.000000 4.576763 4.100336 2.447528 1.426936 0.000000 4.452610 3.268254 2.480934 1.424033 2.500995 0.000000 5.932460 5.137554 3.747786 2.449693 1.421791 2.876028 0.000000 5.833098 4.485534 3.767252 2.442137 2.863043 1.425347 2.482515 0.000000 6.424707 5.259079 4.224938 2.785873 2.441111 2.450066 1.415177 1.413890 0.000000 4.500908 4.616712 2.844988 2.551696 1.520509 3.880155 2.567393 4.382997 3.850434 0.000000 4.281271 3.040635 2.927973 2.559795 3.885796 1.515829 4.390836 2.559785 3.847503 5.107622 0.000000 7.105658 6.457461 5.017579 3.862672 2.570370 4.396162 1.520857 3.859197 2.537537 3.015045 5.910707 0.000000 6.935848 5.374652 5.047226 3.852518 4.382315 2.566841 3.857787 1.519955 2.534473 5.902449 2.993811 5.065961 0.000000 1.415409 1.254881 1.384451 2.511917 3.582125 3.181813 4.826613 4.529030 5.172638 3.882418 3.142050 6.107037 5.622432 0.000000 1.488598 2.765204 3.635018 4.938027 5.891766 5.559300 7.206676 6.929975 7.618374 5.809442 5.150827 8.385940 7.895611 2.448819 0.000000 2.418235 4.258665 4.672399 6.078617 6.928149 6.813327 8.309484 8.210173 8.839003 6.614430 6.410026 9.403042 9.223518 3.728715 1.525933 0.000000 7.517161 6.263663 5.322264 3.883200 3.430991 3.438560 2.166939 2.166139 1.097350 4.730178 4.722585 2.715328 2.712147 6.249289 8.690780 9.929360 0.000000 3.768925 4.022746 2.581371 2.748179 2.178257 4.138056 3.395185 4.871240 4.552606 1.104798 5.168432 3.955162 6.366976 3.290858 4.956256 5.745898 5.493426 0.000000 5.487015 5.468480 3.902503 3.451553 2.180548 4.662421 2.700630 4.907714 4.095340 1.101486 5.997418 2.574823 6.394625 4.855648 6.720299 7.513174 4.791451 1.782698 0.000000 4.627484 5.195399 3.095926 3.028801 2.193775 4.345355 3.185716 4.917043 4.429773 1.109833 5.468699 3.539208 6.415275 4.257294 6.021394 6.623910 5.294321 1.783251 1.774732 0.000000 4.204546 2.488620 3.254415 3.059456 4.377378 2.172346 4.922117 3.127681 4.391323 5.522540 1.105972 6.423532 3.431983 3.017371 4.799428 6.179797 5.236820 5.402521 6.373439 6.025082 0.000000 3.634696 3.001619 2.596959 2.727193 4.119397 2.171806 4.875963 3.413488 4.568538 5.119869 1.104452 6.372396 3.983776 2.777726 4.548040 5.655548 5.515668 5.100962 6.119770 5.299223 1.772730 0.000000 5.303527 4.084884 3.951741 3.438918 4.640966 2.176773 4.897454 2.706927 4.090476 5.964115 1.102380 6.381360 2.593863 4.227829 6.129611 7.346203 4.787217 6.144306 6.809805 6.272880 1.791121 1.787472 0.000000 7.266689 6.965114 5.225513 4.232026 2.890045 4.924669 2.189599 4.539957 3.303887 2.963664 6.404464 1.106250 5.787631 6.429255 8.623382 9.497938 3.528764 4.015683 2.482032 3.151877 7.024933 6.710974 6.880960 0.000000 7.195131 6.502408 5.286508 4.262336 2.929907 4.933180 2.190070 4.506109 3.255555 3.034231 6.433120 1.107450 5.732536 6.226310 8.379984 9.398448 3.446778 3.785245 2.303749 3.745582 6.794225 6.905052 7.012843 1.779311 0.000000 8.043851 7.216405 5.893254 4.620812 3.476564 4.873375 2.171700 4.030768 2.617631 4.102979 6.359925 1.103263 4.973691 6.966619 9.309441 10.382700 2.327046 5.032549 3.666055 4.591857 6.885477 6.935732 6.673364 1.783936 1.781483 0.000000 6.894827 5.072548 5.247663 4.204719 4.909612 2.868050 4.545344 2.185371 3.307400 6.397944 2.921270 5.800750 1.105782 5.553429 7.674479 9.073564 3.537679 6.699386 6.920413 7.004397 3.006334 4.001537 2.528221 6.603385 6.324862 5.761844 0.000000 7.158304 5.813694 5.329632 4.262552 4.916674 2.934149 4.495102 2.189133 3.244253 6.414519 3.020822 5.717021 1.107526 5.948557 8.140996 9.388506 3.431363 6.911784 6.999482 6.767734 3.654021 3.850130 2.293150 6.292027 6.499478 5.629171 1.777615 0.000000 7.893265 6.297663 5.916523 4.613038 4.862052 3.476123 4.031920 2.172482 2.617475 6.358542 4.082648 4.977009 1.103341 6.557082 8.877456 10.216643 2.327070 6.921223 6.687655 6.904292 4.478886 5.065069 3.683114 5.752455 5.646542 4.649298 1.785667 1.782688 0.000000 2.296989 3.218034 1.022182 2.127366 2.742751 3.280611 4.107708 4.487232 4.782597 2.704571 3.742394 5.207771 5.812163 2.039677 3.782179 4.514671 5.863074 2.464339 3.799237 2.601822 4.184738 3.223822 4.687372 5.201649 5.497156 6.152406 6.123840 6.005193 6.647410 0.000000 2.118525 2.700876 3.959361 5.147032 6.280571 5.489435 7.509582 6.856764 7.722246 6.441223 4.798932 8.802039 7.637806 2.699564 1.105314 2.198273 8.770091 5.679961 7.390789 6.687952 4.335228 4.200903 5.677065 9.112071 8.869898 9.651375 7.311152 7.814646 8.663462 4.273193 0.000000 2.119496 2.708586 3.956777 5.123668 5.945835 5.789626 7.215690 7.072519 7.669880 5.800254 5.530640 8.317229 8.061995 2.702208 1.105401 2.198759 8.710753 4.845828 6.592742 6.175127 5.040841 5.118499 6.554576 8.635415 8.173855 9.241033 7.776574 8.445758 8.981931 4.219594 1.788905 0.000000 3.390799 4.895329 5.653850 7.025714 7.904045 7.682499 9.265532 9.071649 9.750087 7.608809 7.179468 10.369139 10.013315 4.585291 2.166147 1.105335 10.830446 6.694159 8.472763 7.675060 6.826156 6.463414 8.087135 10.510865 10.316532 11.339273 9.770041 10.192220 11.015758 5.576899 2.545440 2.546619 0.000000 2.674512 4.687433 4.776307 6.180674 6.825216 7.107201 8.235395 8.464635 8.928983 6.274906 6.924963 9.189568 9.605447 4.013911 2.179471 1.103563 10.016682 5.360616 7.093210 6.227927 6.768875 6.200087 7.914411 9.205370 9.114587 10.219354 9.538481 9.825628 10.547791 4.460562 3.113310 2.547880 1.791037 0.000000 2.672265 4.681661 4.776634 6.198215 7.117093 6.862847 8.492391 8.283214 8.972141 6.870453 6.353697 9.629036 9.250214 4.010558 2.178875 1.103534 10.066459 6.124004 7.839358 6.735357 6.259209 5.464830 7.202226 9.652394 9.742367 10.590253 9.161018 9.286510 10.275917 4.509494 2.547121 3.113236 1.791108 1.790319 0.000000 0.8978353 0.2852320 0.2269296 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8168 LenP2D= 26407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.660507585194 -710.677660788850 -0.017153203656 -710.946009571207 -0.268348782357 -710.785168230863 0.160841340344 -711.041441123344 -0.256272892481 -711.073945640542 -0.032504517197 -711.074932338980 -0.000986698439 -711.075059779276 -0.000127440296 -711.075074485554 -0.000014706278 -711.075076476908 -0.000001991354 -711.074993180265 0.000083296643 -711.074993581263 -0.000000400998 -711.074993556156 0.000000025107 -711.074993623980 -0.000000067824 -711.074993629999 -0.000000006020 -711.074993630454 -0.000000000454 -711.074993630482 -0.000000000028 -711.074993630487 -0.000000000005 -711.074993630 18 7.082225060883e+02 -3.879127899788e+03 1.348998022436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55103532e-02 5.41649180e-03 7.76376554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004338856 0.000091215 0.013761017 -0.015284014 -0.000383045 -0.062395728 -0.012460170 -0.000052605 -0.009473210 0.007914597 0.000007682 0.003185271 0.001035943 -0.003320808 0.001899110 0.001014877 0.003285059 0.001879532 -0.005049064 0.001612203 -0.000986805 -0.005009721 -0.001627201 -0.000999129 0.000056497 0.000012709 -0.000468742 0.006167022 0.008956568 0.001801726 0.006180296 -0.008973672 0.001781353 -0.003878048 0.008375946 -0.001986435 -0.003862698 -0.008397634 -0.002003303 0.001954721 0.000341105 0.062186260 -0.001907009 0.000026786 0.003521830 0.008328844 0.000004911 0.001579500 -0.004486545 -0.000001347 -0.001014519 0.003111152 -0.003273689 0.000465370 0.000718301 0.003217795 -0.003172239 -0.003515264 0.003351723 0.000321908 0.000768548 -0.003172647 -0.003160688 0.003103884 0.003275983 0.000489801 -0.003518876 -0.003332041 0.000287280 0.000144943 0.004706415 0.003366852 0.001742949 0.004304425 -0.002004364 -0.003281002 -0.002736323 -0.000603456 0.001742758 -0.004290207 -0.002002683 0.000144639 -0.004706348 0.003356009 -0.003288106 0.002734312 -0.000597668 0.007243236 0.000020612 0.000058036 0.003498119 0.000947829 -0.003046348 0.003501781 -0.000988079 -0.003028550 0.005021543 -0.000021717 -0.003376228 -0.001094566 0.004094686 0.000165756 -0.001098423 -0.004090601 0.000213487 0.062395728 0.009561513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.085660482230 -711.085712683693 -0.000052201462 -711.085692436216 0.000020247476 -711.085688011582 0.000004424634 -711.085693517996 -0.000005506414 -711.085693516734 0.000000001262 -711.085693607019 -0.000000090285 -711.085693614136 -0.000000007117 -711.085693614308 -0.000000000173 -711.085693614333 -0.000000000025 -711.085693614337 -0.000000000003 -711.085693614 11 7.074952827525e+02 -3.856013210135e+03 1.337825811417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 -18.791825 -18.740225 -14.030833 -10.038873 -9.950933 -9.937640 -9.907997 -9.905641 -9.905338 -9.903770 -9.892919 -9.892892 -9.889783 -9.889057 -9.885064 -9.875739 -0.998470 -0.918313 -0.858268 -0.773462 -0.718882 -0.703350 -0.681268 -0.654870 -0.638681 -0.609292 -0.579095 -0.572876 -0.542021 -0.522536 -0.492190 -0.483781 -0.442451 -0.439167 -0.426963 -0.407509 -0.388305 -0.382346 -0.376047 -0.369990 -0.363305 -0.357445 -0.354404 -0.352922 -0.345688 -0.344283 -0.343626 -0.337583 -0.330679 -0.320558 -0.316804 -0.300920 -0.293594 -0.286925 -0.286612 -0.242449 -0.240282 -0.221634 -0.195256 -0.194486 -0.030979 -0.022490 0.003406 0.050471 0.072137 0.089022 0.090979 0.096304 0.101586 0.105140 0.110748 0.119905 0.127329 0.139029 0.146047 0.148693 0.150735 0.155721 0.161854 0.164602 0.167050 0.173947 0.177451 0.182208 0.185589 0.192617 0.192747 0.195643 0.199676 0.216085 0.222004 0.230999 0.237078 0.254203 0.259261 0.267314 0.272392 0.275290 0.282872 0.288513 0.291426 0.294130 0.298833 0.305266 0.311779 0.320053 0.322841 0.332924 0.337688 0.354479 0.371585 0.379640 0.391803 0.399573 0.406832 0.413421 0.422047 0.425874 0.435440 0.445525 0.453237 0.454796 0.467676 0.468665 0.475911 0.489481 0.495137 0.509562 0.520804 0.539273 0.577421 0.600479 0.614112 0.623392 0.649438 0.656361 0.716907 0.727930 0.739259 0.764059 0.782473 0.789278 0.820622 0.836897 0.845779 0.862328 0.870904 0.875608 0.893989 0.902402 0.930985 0.947416 0.955707 0.991111 1.004138 1.011693 1.048508 1.050786 1.066175 1.077579 1.085880 1.087386 1.090480 1.099633 1.125217 1.142133 1.147308 1.164197 1.175638 1.198038 1.209901 1.237025 1.242500 1.257548 1.293748 1.313680 1.366643 1.383482 1.398718 1.490837 1.694287 1.715961 22.320201 22.407925 22.496824 22.581421 22.615751 22.620518 22.627012 22.639332 22.658188 22.658865 22.716389 22.731809 22.848385 31.511852 41.519957 41.553445 29.116406 29.117362 22.045073 15.958736 15.960000 15.955458 15.954714 15.955262 15.954855 15.955302 15.955762 15.956604 15.953725 15.955891 15.955833 15.955343 2.411183 2.771946 2.004728 1.532501 1.466371 1.548215 1.585204 1.414309 1.353301 1.566417 1.601367 1.519155 1.563633 1.500156 1.618567 1.563414 1.454018 1.243369 1.112951 1.263908 1.408488 1.663566 1.261754 0.971697 1.151938 1.199787 1.347861 1.342127 1.282640 1.141120 1.292470 1.128453 1.128185 1.221174 1.193858 1.999244 1.472776 1.114422 1.509805 2.251118 1.673251 2.451256 1.344447 1.395167 1.628157 1.463280 2.267037 1.894667 1.596260 1.206997 1.329665 1.443573 1.213641 1.117474 1.131800 1.026732 1.122116 1.071792 1.043694 1.384034 1.041652 1.221720 1.011173 1.011079 1.060815 1.432350 1.241767 1.135209 1.177793 1.214848 1.330251 1.211793 1.397865 1.558310 1.496001 1.293712 1.504771 1.112553 1.431493 1.472490 1.337876 1.383722 1.516053 1.376200 1.608696 1.562580 1.498932 1.636838 1.918197 1.648287 1.678839 1.899831 1.246757 2.181348 2.135319 1.954285 1.993440 2.376151 2.241767 2.006370 2.033001 2.014141 2.276679 2.203765 2.061628 2.408447 1.595864 1.652649 2.011617 1.820737 2.036067 2.400804 1.916563 2.337221 1.829289 2.285572 3.179774 2.249182 3.114987 2.721289 2.179066 2.232487 2.445594 2.529932 2.338645 2.343598 2.519869 2.739960 2.721216 2.768048 2.910835 2.938706 2.927228 2.950585 2.941174 3.025095 3.063538 2.896934 2.864250 2.923271 2.586894 2.624122 2.481661 2.629275 2.629141 2.691058 2.593748 2.713266 2.805644 2.802855 2.639191 2.780089 2.642269 2.762354 2.900980 2.980578 2.744367 2.777574 2.959836 2.705355 2.719102 2.678059 2.965609 3.842273 5.100722 5.309915 57.411564 57.396038 57.405030 57.417579 57.410251 57.383366 57.395712 57.398380 57.392386 57.391359 57.395159 57.394295 57.389143 80.073075 105.847595 105.844480 7.074952827525D+02 PT6040.900S 2018-03-25T03:29:53.000+02:00 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 O O 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1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13239 0.85933 0.94823 0.89415 0.96357 1.25801 1.19694 0.17301 0.46240 0.42299 1.13251 0.85919 0.97309 0.85521 1.28920 1.06078 1.03592 0.43379 0.35536 0.26738 1.15908 0.83121 0.81522 0.74698 0.95857 1.13267 1.04315 0.12831 0.39790 0.27517 1.17435 0.81388 0.75337 0.38058 0.78662 0.94820 0.84012 -0.01354 -0.05398 0.20555 1.17436 0.81387 0.74861 0.44026 0.91087 0.88565 0.79155 -0.06618 -0.07112 0.22630 1.17438 0.81383 0.75267 0.43344 0.90454 0.89507 0.78165 -0.04815 -0.07005 0.19115 1.17439 0.81394 0.75323 0.40585 0.90134 0.90392 0.77643 -0.24387 -0.07895 0.19661 1.17439 0.81393 0.75400 0.40486 0.90395 0.90302 0.77283 -0.24458 -0.07250 0.19062 1.17438 0.81395 0.74991 0.56039 0.92201 0.91348 0.78305 0.25905 0.27518 0.26662 1.17418 0.81429 0.71924 0.73935 0.92721 0.89072 0.91627 0.24545 0.18734 0.24136 1.17417 0.81428 0.72009 0.74033 0.92153 0.88412 0.93414 0.20667 0.18793 0.25177 1.17419 0.81429 0.72223 0.73393 0.91029 0.89904 0.92068 0.24685 0.20124 0.22486 1.17419 0.81429 0.72227 0.73572 0.91584 0.89532 0.91967 0.24809 0.19253 0.23010 1.17452 0.81425 0.79933 0.15304 0.81959 0.80677 0.83790 0.09719 0.13702 0.11129 1.17444 0.81424 0.75011 0.59501 0.73520 0.94684 0.89185 0.01280 0.16963 0.11694 1.17422 0.81436 0.72618 0.68130 0.88311 0.92577 0.91015 0.15131 0.21798 0.19106 0.51804 0.24978 0.50836 0.24571 0.51266 0.23989 0.50814 0.25971 0.50313 0.21882 0.50968 0.26218 0.51352 0.26153 0.50925 0.26279 0.50854 0.26166 0.51273 0.25356 0.50869 0.25558 0.50860 0.26383 0.51294 0.25660 0.49042 0.18141 0.51367 0.26094 0.51362 0.26041 0.50754 0.28148 0.50903 0.26353 0.50892 0.26263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311024 -0.262424 -0.488262 0.164848 0.145842 0.171454 0.397109 0.399472 -0.718039 -0.855413 -0.835020 -0.847602 -0.848020 0.249093 -0.207054 -0.675439 0.232179 0.245933 0.247448 0.232148 0.278045 0.228134 0.224953 0.227960 0.229804 0.233711 0.235731 0.227572 0.230454 0.328176 0.225396 0.225969 0.210974 0.227440 0.228449 0.00000 1.37552168e-01 5.05430135e-01 6.84500777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3496 1.2847 1.7398 2.1908 -80.9928 -89.5891 -101.0659 0.3582 2.3158 -0.6766 9.5564 0.9602 -10.5166 0.3582 2.3158 -0.6766 46.5187 12.3942 1.5158 -13.4768 -2.3588 -15.7446 0.5867 9.3421 0.5626 -4.2548 -4205.9736 -1539.9911 -264.2859 51.9023 -74.6741 96.2068 -66.5481 -44.8551 -63.8565 -1024.1199 -861.6079 -299.4468 -29.6012 -13.4034 41.1480 0 -711.0856936 5.428E-9 2.466E-5 7.1049735,0.7138669,-7.8188404,0.2663493,1.7217582,-0.5030131 C01 [X(C13H19N1O2)] 0.1375522 0.5054301 0.6845008 @ -0.000005497 -0.000008691 -0.000024985 -0.000015195 0.000003674 0.000033445 0.000097482 0.000012520 -0.000017825 -0.000063696 0.000025343 0.000008561 0.000103386 -0.000034911 0.000003676 -0.000016724 -0.000010459 0.000033884 -0.000076882 -0.000015635 -0.000023598 -0.000002839 -0.000018109 -0.000000348 0.000003266 0.000027754 -0.000010914 0.000001016 0.000011728 -0.000082485 0.000028835 0.000031790 -0.000076533 0.000015829 -0.000019535 -0.000005215 -0.000001589 0.000009555 0.000023373 0.000000837 -0.000005952 -0.000011214 -0.000019941 0.000023950 0.000020139 -0.000010535 -0.000013526 -0.000024523 0.000000943 -0.000001145 0.000001175 -0.000012503 -0.000007315 0.000023229 -0.000016980 0.000001884 0.000021199 -0.000003769 0.000008105 0.000020383 -0.000013835 -0.000000153 0.000007249 0.000009965 0.000007967 0.000040473 0.000006757 -0.000012914 0.000012440 -0.000001996 0.000005505 0.000006884 0.000003494 0.000005989 0.000001745 -0.000004239 0.000003842 -0.000007736 -0.000004842 -0.000002374 -0.000017286 0.000015458 -0.000007795 -0.000007674 -0.000006423 -0.000006280 0.000007371 -0.000020604 -0.000024391 0.000018484 0.000004125 -0.000005760 0.000002719 0.000000865 -0.000003891 0.000001013 0.000002952 0.000005543 0.000007424 -0.000000121 0.000009661 0.000004315 0.000003003 0.000004027 0.000011157 202.1445999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000280267 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29707.inp" -scrdir="/scratch/" chk=000280267-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 000280267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000062 0.127064 0.029214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.6064133799 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360506 0.000000 2.264712 2.371781 0.000000 3.660768 2.999140 1.439560 0.000000 4.576763 4.100336 2.447528 1.426936 0.000000 4.452610 3.268254 2.480934 1.424034 2.500996 0.000000 5.932459 5.137553 3.747785 2.449693 1.421791 2.876028 0.000000 5.833099 4.485534 3.767252 2.442138 2.863043 1.425347 2.482515 0.000000 6.424707 5.259079 4.224938 2.785873 2.441111 2.450067 1.415176 1.413891 0.000000 4.500908 4.616712 2.844989 2.551696 1.520509 3.880155 2.567393 4.382997 3.850434 0.000000 4.281271 3.040635 2.927973 2.559796 3.885797 1.515829 4.390836 2.559785 3.847504 5.107622 0.000000 7.105658 6.457461 5.017579 3.862672 2.570370 4.396162 1.520858 3.859197 2.537536 3.015045 5.910707 0.000000 6.935848 5.374652 5.047226 3.852518 4.382315 2.566841 3.857787 1.519955 2.534474 5.902450 2.993812 5.065961 0.000000 1.415409 1.254880 1.384451 2.511917 3.582126 3.181813 4.826612 4.529031 5.172639 3.882419 3.142050 6.107037 5.622432 0.000000 1.488598 2.765204 3.635018 4.938027 5.891766 5.559300 7.206676 6.929975 7.618374 5.809443 5.150827 8.385940 7.895610 2.448819 0.000000 2.418235 4.258665 4.672399 6.078616 6.928149 6.813327 8.309484 8.210173 8.839003 6.614430 6.410026 9.403042 9.223518 3.728715 1.525933 0.000000 7.517161 6.263663 5.322264 3.883200 3.430992 3.438560 2.166939 2.166139 1.097350 4.730178 4.722585 2.715328 2.712147 6.249289 8.690780 9.929360 0.000000 3.768925 4.022746 2.581371 2.748179 2.178257 4.138057 3.395185 4.871240 4.552606 1.104798 5.168432 3.955163 6.366977 3.290858 4.956256 5.745898 5.493426 0.000000 5.487016 5.468480 3.902503 3.451553 2.180547 4.662421 2.700630 4.907714 4.095340 1.101486 5.997419 2.574823 6.394625 4.855648 6.720300 7.513174 4.791450 1.782699 0.000000 4.627484 5.195398 3.095926 3.028801 2.193775 4.345355 3.185716 4.917043 4.429772 1.109833 5.468699 3.539208 6.415274 4.257294 6.021394 6.623910 5.294321 1.783251 1.774733 0.000000 4.204546 2.488620 3.254415 3.059456 4.377378 2.172345 4.922117 3.127681 4.391323 5.522540 1.105972 6.423531 3.431983 3.017371 4.799428 6.179797 5.236820 5.402521 6.373438 6.025081 0.000000 3.634697 3.001619 2.596959 2.727193 4.119397 2.171806 4.875963 3.413488 4.568538 5.119869 1.104452 6.372396 3.983776 2.777726 4.548040 5.655548 5.515668 5.100962 6.119770 5.299222 1.772731 0.000000 5.303528 4.084885 3.951741 3.438919 4.640966 2.176772 4.897453 2.706926 4.090476 5.964115 1.102380 6.381359 2.593863 4.227829 6.129611 7.346203 4.787216 6.144306 6.809805 6.272880 1.791122 1.787472 0.000000 7.266688 6.965113 5.225512 4.232025 2.890044 4.924669 2.189599 4.539957 3.303886 2.963664 6.404464 1.106250 5.787631 6.429255 8.623382 9.497938 3.528764 4.015683 2.482031 3.151877 7.024932 6.710974 6.880959 0.000000 7.195130 6.502407 5.286507 4.262335 2.929906 4.933180 2.190070 4.506108 3.255555 3.034231 6.433120 1.107450 5.732536 6.226309 8.379984 9.398447 3.446778 3.785245 2.303749 3.745582 6.794224 6.905052 7.012842 1.779311 0.000000 8.043851 7.216404 5.893254 4.620812 3.476564 4.873376 2.171700 4.030768 2.617630 4.102979 6.359926 1.103263 4.973691 6.966619 9.309441 10.382700 2.327046 5.032550 3.666055 4.591857 6.885477 6.935731 6.673363 1.783936 1.781483 0.000000 6.894827 5.072548 5.247663 4.204720 4.909612 2.868049 4.545343 2.185371 3.307400 6.397944 2.921270 5.800749 1.105781 5.553429 7.674479 9.073564 3.537678 6.699386 6.920412 7.004396 3.006334 4.001538 2.528221 6.603384 6.324861 5.761844 0.000000 7.158304 5.813695 5.329632 4.262552 4.916675 2.934149 4.495102 2.189132 3.244253 6.414519 3.020823 5.717020 1.107526 5.948557 8.140996 9.388506 3.431363 6.911784 6.999482 6.767733 3.654022 3.850130 2.293150 6.292026 6.499477 5.629170 1.777615 0.000000 7.893265 6.297663 5.916523 4.613038 4.862053 3.476124 4.031920 2.172482 2.617475 6.358542 4.082649 4.977008 1.103342 6.557083 8.877456 10.216643 2.327069 6.921223 6.687655 6.904292 4.478886 5.065069 3.683114 5.752454 5.646541 4.649297 1.785667 1.782689 0.000000 2.296989 3.218034 1.022182 2.127365 2.742751 3.280610 4.107708 4.487232 4.782597 2.704571 3.742393 5.207771 5.812163 2.039677 3.782179 4.514672 5.863074 2.464339 3.799237 2.601822 4.184737 3.223822 4.687372 5.201649 5.497156 6.152405 6.123839 6.005193 6.647410 0.000000 2.118526 2.700877 3.959362 5.147032 6.280572 5.489436 7.509583 6.856765 7.722247 6.441224 4.798932 8.802039 7.637806 2.699564 1.105314 2.198273 8.770092 5.679962 7.390790 6.687952 4.335228 4.200904 5.677066 9.112071 8.869898 9.651375 7.311153 7.814647 8.663463 4.273193 0.000000 2.119496 2.708586 3.956776 5.123667 5.945835 5.789625 7.215689 7.072519 7.669880 5.800254 5.530640 8.317229 8.061995 2.702207 1.105401 2.198759 8.710753 4.845828 6.592742 6.175127 5.040840 5.118499 6.554576 8.635414 8.173854 9.241032 7.776574 8.445758 8.981931 4.219594 1.788906 0.000000 3.390799 4.895330 5.653850 7.025714 7.904046 7.682499 9.265532 9.071649 9.750088 7.608810 7.179468 10.369139 10.013316 4.585291 2.166147 1.105336 10.830447 6.694159 8.472764 7.675060 6.826156 6.463414 8.087136 10.510865 10.316532 11.339273 9.770041 10.192221 11.015759 5.576899 2.545440 2.546619 0.000000 2.674512 4.687433 4.776307 6.180674 6.825216 7.107201 8.235394 8.464635 8.928983 6.274907 6.924963 9.189568 9.605447 4.013911 2.179471 1.103563 10.016682 5.360616 7.093211 6.227927 6.768875 6.200087 7.914411 9.205370 9.114587 10.219354 9.538481 9.825628 10.547791 4.460563 3.113309 2.547880 1.791037 0.000000 2.672265 4.681662 4.776634 6.198215 7.117094 6.862848 8.492392 8.283214 8.972142 6.870454 6.353697 9.629037 9.250214 4.010559 2.178875 1.103534 10.066459 6.124004 7.839359 6.735358 6.259209 5.464830 7.202226 9.652395 9.742368 10.590253 9.161018 9.286511 10.275917 4.509494 2.547121 3.113236 1.791108 1.790319 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,12,13,10,11,15,9,7,8,5,6,4,14,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3C3C3C3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s1s2s3;s1;s15;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8978353 0.2852320 0.2269296 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= 9045 NPrTT= 45543 LenC2= 8168 LenP2D= 26407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.681727043236 -710.639064427838 0.042662615398 -710.927730145457 -0.288665717619 -710.808119243506 0.119610901951 -711.046359095482 -0.238239851976 -711.084383561758 -0.038024466276 -711.085281584909 -0.000898023151 -711.085550080473 -0.000268495564 -711.085568129100 -0.000018048627 -711.085571101086 -0.000002971986 -711.085723761807 -0.000152660721 -711.085724042819 -0.000000281012 -711.085723969387 0.000000073432 -711.085724141063 -0.000000171676 -711.085724149302 -0.000000008239 -711.085724150125 -0.000000000822 -711.085724150196 -0.000000000071 -711.085724150207 -0.000000000011 -711.085724150 18 7.074950704756e+02 -3.856012614316e+03 1.337825406311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025026. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.94D+02 9.01D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 8.97D+01 1.97D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.00D-01 4.32D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 3.42D-05 4.35D-04. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 4.97D-09 7.78D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 3.88D-13 6.20D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.47D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.603 0.685 170.769 -4.917 2.620 99.778 323.386 0.996 304.140 -13.526 17.878 180.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2012.800S 2018-03-25T03:38:27.000+02:00 -18.79183 -18.74024 -14.03084 -10.03888 -9.95093 -9.93765 -9.90800 -9.90565 -9.90535 -9.90378 -9.89292 -9.89289 -9.88980 -9.88905 -9.88506 -9.87574 -0.99848 -0.91832 -0.85827 -0.77347 -0.71888 -0.70335 -0.68127 -0.65487 -0.63869 -0.60930 -0.57910 -0.57288 -0.54202 -0.52254 -0.49219 -0.48378 -0.44245 -0.43917 -0.42697 -0.40752 -0.38831 -0.38235 -0.37605 -0.36999 -0.36331 -0.35745 -0.35441 -0.35292 -0.34569 -0.34428 -0.34363 -0.33759 -0.33068 -0.32056 -0.31681 -0.30092 -0.29360 -0.28693 -0.28662 -0.24246 -0.24029 -0.22165 -0.19526 -0.19449 -0.03098 -0.02250 0.00340 0.05047 0.07214 0.08902 0.09098 0.09630 0.10157 0.10513 0.11075 0.11990 0.12732 0.13904 0.14604 0.14869 0.15073 0.15572 0.16185 0.16460 0.16705 0.17395 0.17744 0.18220 0.18558 0.19261 0.19274 0.19561 0.19967 0.21608 0.22200 0.23096 0.23704 0.25420 0.25926 0.26731 0.27238 0.27528 0.28287 0.28852 0.29142 0.29412 0.29881 0.30526 0.31178 0.32003 0.32282 0.33290 0.33767 0.35447 0.37154 0.37962 0.39179 0.39956 0.40681 0.41341 0.42188 0.42587 0.43544 0.44554 0.45323 0.45481 0.46766 0.46866 0.47592 0.48949 0.49510 0.50955 0.52076 0.53926 0.57738 0.60047 0.61411 0.62338 0.64943 0.65633 0.71690 0.72785 0.73925 0.76407 0.78247 0.78930 0.82064 0.83689 0.84575 0.86233 0.87090 0.87561 0.89401 0.90240 0.93098 0.94741 0.95571 0.99110 1.00414 1.01167 1.04851 1.05077 1.06617 1.07758 1.08587 1.08737 1.09047 1.09963 1.12521 1.14213 1.14730 1.16417 1.17564 1.19802 1.20990 1.23700 1.24249 1.25754 1.29374 1.31369 1.36663 1.38346 1.39872 1.49081 1.69427 1.71595 22.32019 22.40792 22.49682 22.58142 22.61574 22.62051 22.62701 22.63933 22.65819 22.65887 22.71638 22.73180 22.84837 31.51185 41.51995 41.55343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311013 -0.262372 -0.488223 0.164504 0.146114 0.171577 0.397233 0.399376 -0.718013 -0.855413 -0.835003 -0.847650 -0.847991 0.248937 -0.207020 -0.675420 0.232167 0.245913 0.247429 0.232116 0.278053 0.228132 0.224957 0.227959 0.229799 0.233718 0.235733 0.227572 0.230461 0.328193 0.225377 0.225948 0.210970 0.227441 0.228438 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 O N C C C C C C C C C C C C C -0.311013 -0.262372 -0.160031 0.164504 0.146114 0.171577 0.397233 0.399376 -0.485846 -0.129955 -0.103861 -0.156174 -0.154225 0.248937 0.244306 -0.008571 0.00000 1.21392508e-01 -5.85092424e-01 -6.21267048e-01 2.08602737e+02 6.85238183e-01 1.70768759e+02 -4.91681632e+00 2.62009153e+00 9.97779739e+01 -3.1699 0.0001 0.0004 0.0006 6.4160 10.7667 29.2990 51.8195 59.5247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2913 51.8171 59.5121 70.0327 95.0952 116.3803 124.1808 133.9845 158.8669 164.8118 174.3489 190.1767 207.6631 246.8985 267.0284 310.5706 317.6885 328.1524 346.3861 348.3893 356.8644 381.7950 437.8879 500.8675 543.1144 569.0554 585.9685 607.2805 633.0375 680.2218 697.2669 705.8010 755.9200 800.5771 825.3543 859.7757 878.9837 918.3820 970.4332 995.8499 1019.4364 1023.9514 1029.7187 1038.2754 1047.0343 1051.7537 1057.6668 1084.4118 1103.7730 1117.4076 1139.3981 1175.0923 1235.0419 1248.3316 1250.3680 1321.8587 1353.9611 1363.4090 1394.2974 1396.8161 1398.7039 1403.1769 1404.6795 1407.9294 1448.8605 1457.3485 1462.5772 1464.5050 1467.6002 1475.9357 1477.0215 1479.1753 1485.6007 1487.9332 1491.8533 1493.2877 1507.1986 1586.3527 1618.7945 1673.6890 2960.1796 2969.8420 2970.9940 2984.4871 2994.5558 3005.3667 3044.0022 3045.7978 3047.0417 3062.5213 3064.6987 3080.9570 3081.3783 3091.4454 3092.7297 3098.2000 3105.1683 3113.6557 3536.6445 2.6748 2.8773 3.0429 2.9576 1.5858 2.2380 2.7880 2.7866 1.6064 1.1769 1.1087 1.5586 3.4185 1.1904 3.3496 2.7767 4.5458 3.1372 3.0867 3.2642 2.6355 3.5060 4.8874 4.6763 3.2759 1.9353 3.2953 1.6969 4.5401 4.7354 6.7617 5.3711 3.6890 1.0941 3.3096 3.1993 1.3216 2.7242 3.0817 1.3275 1.5172 1.4194 1.5097 2.6653 2.2646 1.6246 1.7052 2.6359 2.8216 2.4942 1.4629 2.7809 4.8248 1.1350 1.3745 4.9956 1.6063 3.3882 1.2434 1.2642 1.2853 1.2422 1.4445 2.1481 1.7318 1.1474 1.0409 1.1281 1.0987 1.1795 1.0791 1.2024 1.1013 1.0547 1.1338 1.0961 2.1191 5.9224 6.6012 8.8754 1.0458 1.0382 1.0384 1.0372 1.0358 1.0579 1.0939 1.0915 1.0961 1.1068 1.0964 1.0981 1.0988 1.0985 1.0985 1.0966 1.1024 1.0912 1.0756 0.0014 0.0046 0.0063 0.0085 0.0084 0.0179 0.0253 0.0295 0.0239 0.0188 0.0199 0.0332 0.0869 0.0428 0.1407 0.1578 0.2703 0.1990 0.2182 0.2334 0.1977 0.3011 0.5522 0.6912 0.5693 0.3692 0.6666 0.3687 1.0719 1.2909 1.9369 1.5765 1.2420 0.4132 1.3283 1.3934 0.6016 1.3538 1.7099 0.7756 0.9290 0.8768 0.9432 1.6928 1.4627 1.0588 1.1239 1.8263 2.0254 1.8349 1.1189 2.2625 4.3360 1.0421 1.2661 5.1429 1.7350 3.7108 1.4242 1.4533 1.4815 1.4411 1.6793 2.5088 2.1419 1.4358 1.3118 1.4255 1.3943 1.5139 1.3870 1.5500 1.4321 1.3757 1.4867 1.4401 2.8363 8.7811 10.1920 14.6483 5.3995 5.3949 5.4003 5.4430 5.4723 5.6299 5.9722 5.9661 5.9958 6.1164 6.0673 6.1416 6.1467 6.1857 6.1908 6.2020 6.2625 6.2330 7.9268 0.2860 0.6296 0.9461 2.8140 0.7080 2.6208 2.2173 4.0220 4.3943 1.0424 0.1801 3.2305 2.4498 0.6704 2.2777 2.7552 5.8898 2.9257 8.0447 0.5144 0.4908 0.8114 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