Gaussian 09 GINC-KIMIK2063 CBGUSER 000210803 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20447.inp" -scrdir="/scratch/" chk=000210803.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 000210803 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 16 16 14 14 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 15.9949146 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 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 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 9 7 9 11 8 9 12 6 7 8 10 17 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 16 32 33 34 1.2134 1.218 1.4463 1.4135 1.5017 1.4005 1.4348 1.4918 1.501 1.4687 1.3581 1.5378 1.1079 1.1144 1.0982 1.5258 1.1089 1.1065 1.5235 1.1166 1.1144 1.5036 1.1253 1.1139 1.097 1.0955 1.0961 1.0983 1.0974 1.0968 1.3303 1.0928 1.0823 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 9 6 6 7 5 5 5 10 10 17 1 1 3 4 4 5 2 2 3 6 6 6 13 13 20 3 3 3 14 14 22 4 4 4 15 15 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 16 15 15 33 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 9 11 11 9 12 12 7 8 8 10 17 18 17 18 18 3 5 5 5 19 19 3 4 4 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 33 34 34 124.3883 118.7424 116.767 121.9045 119.6492 118.3372 116.5868 121.8666 121.543 111.4389 110.405 109.611 110.3763 109.4016 105.4283 117.9965 127.1052 114.8912 121.4121 116.3324 122.255 123.9452 120.2277 115.8048 111.4561 109.3661 110.1181 109.8211 109.9937 105.9341 111.1687 107.5756 108.364 110.7554 110.728 108.1262 111.4796 108.4768 108.7366 109.1733 112.4031 106.3758 111.5312 111.8946 111.131 107.3931 107.1955 107.4536 111.6366 111.7923 110.753 107.7525 107.3443 107.3426 122.8443 114.9837 122.1518 122.9371 124.3078 112.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 6 6 6 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 12 12 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 1 5 1 5 2 4 2 4 14 22 23 14 22 23 5 19 5 19 2 3 2 3 15 24 25 15 24 25 10 17 18 10 17 18 1 3 1 3 4 19 4 19 13 20 21 13 20 21 13 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 32 33 34 33 34 179.7177 0.6157 -4.0837 176.8143 179.6756 -2.042 3.4085 -178.3091 -94.8174 26.6015 143.2813 81.6695 -156.9116 -40.2318 -2.3324 177.9196 -178.47 1.7821 -178.7777 2.8714 -2.5913 179.0577 64.4019 -175.3592 -60.067 -111.873 8.3659 123.6582 101.1752 -135.7876 -20.0746 -78.1411 44.8962 160.6092 1.7841 -179.2101 -178.8972 0.1086 -179.9715 -0.2386 0.746 -179.5212 179.5801 -58.7969 57.2214 56.5264 178.1494 -65.8322 -59.0482 62.5748 178.5931 60.0439 -60.2803 179.5954 -61.3148 178.361 58.2367 -177.5259 62.1499 -57.9744 -61.8165 58.9712 178.6278 178.6426 -60.5697 59.0869 58.6994 179.487 -60.8564 -143.2209 38.3829 96.9508 -81.4454 -20.8372 160.7666 -177.9915 1.4721 0.2914 179.7551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8019 LenP2D= 26152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.36D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00266 0.00304 0.00395 0.00424 0.00455 0.00516 0.00966 0.01070 0.01244 0.01394 0.01500 0.01680 0.01930 0.02209 0.02991 0.03014 0.03606 0.04134 0.04156 0.04303 0.04762 0.04846 0.05016 0.05259 0.05514 0.05561 0.05588 0.05606 0.05786 0.06458 0.08198 0.09292 0.09446 0.09950 0.12113 0.12686 0.12893 0.13249 0.14965 0.15925 0.15999 0.16000 0.16002 0.16005 0.16011 0.16018 0.16051 0.16071 0.21789 0.22008 0.22075 0.22115 0.22332 0.23408 0.23712 0.24784 0.25003 0.25103 0.25285 0.26583 0.28753 0.29258 0.29899 0.29976 0.31096 0.31944 0.31993 0.32127 0.32206 0.32378 0.32447 0.32672 0.32786 0.32842 0.33010 0.33264 0.33873 0.33915 0.33976 0.34028 0.34072 0.34165 0.34365 0.34526 0.35211 0.35813 0.36290 0.36857 0.39760 0.44386 0.45120 0.52097 0.60397 0.77521 0.97203 RFO step: Lambda=-5.65857474D-08. 1 2 3 0.00158278 0.00000149 0.00000000 0.00000109 0.00000011 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39870 2.39338 2.71637 2.66257 2.81716 2.63278 2.67779 2.81878 2.85966 2.77684 2.59730 2.93814 2.09387 2.09250 2.06737 2.91558 2.08893 2.09402 2.91189 2.08200 2.08200 2.86124 2.08838 2.09001 2.09020 2.09191 2.08850 2.08544 2.08525 2.08823 2.56261 2.07774 2.06956 2.07437 2.19148 2.05285 2.03859 2.12772 2.09577 2.05962 2.06586 2.14653 2.07074 1.97658 1.91559 1.90041 1.90766 1.88496 1.87576 2.09706 2.16876 2.01735 2.15178 2.00782 2.12349 2.14530 2.13078 2.00709 1.95368 1.89382 1.90567 1.91815 1.91973 1.87074 1.95336 1.85725 1.87182 1.92793 1.92980 1.92163 1.96156 1.83739 1.90465 1.93427 1.93129 1.89125 1.93498 1.94266 1.94070 1.88077 1.88055 1.88155 1.93490 1.93281 1.91380 1.90784 1.88671 1.88655 2.16541 2.01857 2.09891 2.12151 2.12311 2.03843 -3.13376 0.01263 -0.01762 3.12876 3.12279 -0.02265 0.00647 -3.13897 -1.58663 0.52094 2.57718 1.53176 -2.64385 -0.58762 -0.00643 3.12126 3.12120 -0.03430 -3.12636 0.01905 0.02892 -3.10886 1.06486 -3.11108 -1.08432 -2.09015 0.01709 2.04385 1.28003 -2.86603 -0.81718 -1.84937 0.28775 2.33660 0.01848 -3.12813 -3.13477 0.00181 3.12475 -0.00204 -0.00462 -3.13141 -3.11368 -0.99390 1.03962 1.02798 -3.13543 -1.10190 -1.00768 1.11209 -3.13757 1.05707 -1.03624 -3.13438 -1.04863 3.14125 1.04311 -3.10430 1.08558 -1.01256 -1.07274 1.04813 3.12854 -3.13876 -1.01789 1.06252 1.01287 3.13374 -1.06904 -2.18812 0.97957 2.04455 -1.07094 -0.05395 3.11374 -3.10025 0.02355 0.01410 3.13790 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00001 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00004 -0.00001 0.00002 0.00003 0.00010 0.00000 0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00001 0.00003 -0.00005 0.00005 -0.00007 -0.00006 0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00006 0.00008 -0.00001 0.00003 -0.00001 0.00006 -0.00003 -0.00002 -0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00001 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00008 -0.00044 0.00007 -0.00042 0.00009 -0.00016 0.00005 -0.00018 0.00003 0.00010 0.00008 0.00003 0.00012 0.00009 0.00004 -0.00006 0.00010 0.00000 0.00016 0.00015 -0.00006 0.00009 -0.00012 -0.00001 0.00004 -0.00002 0.00005 0.00010 0.00003 0.00139 0.00135 0.00129 0.00136 0.00132 0.00126 0.00031 -0.00021 0.00034 -0.00019 0.00022 0.00005 0.00019 0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 0.00006 0.00004 0.00002 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 0.00000 0.00000 -0.00001 -0.00006 -0.00009 -0.00006 -0.00001 -0.00004 -0.00002 0.00005 0.00003 0.00005 -0.00034 -0.00035 -0.00042 -0.00043 -0.00038 -0.00039 -0.00004 -0.00005 -0.00003 -0.00003 0.00008 0.00006 -0.00013 0.00005 0.00000 0.00007 -0.00008 -0.00011 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00008 -0.00004 0.00012 -0.00001 0.00004 -0.00003 -0.00005 -0.00001 0.00006 0.00000 0.00003 0.00003 0.00002 -0.00007 -0.00002 0.00001 -0.00006 0.00005 -0.00009 0.00004 0.00005 0.00022 -0.00030 0.00008 0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00006 -0.00005 0.00003 -0.00014 0.00004 0.00003 0.00009 0.00004 -0.00004 0.00007 -0.00008 0.00011 -0.00013 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00012 0.00006 -0.00005 0.00007 -0.00002 0.00008 0.00031 -0.00017 0.00007 -0.00003 -0.00021 0.00022 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0.00006 -0.00002 -0.00002 -0.00009 -0.00005 0.00001 0.00003 -0.00012 0.00006 0.00006 0.00015 -0.00022 0.00007 0.00007 0.00001 0.00006 -0.00006 0.00002 -0.00010 -0.00004 -0.00002 -0.00007 0.00004 0.00005 0.00003 0.00005 0.00002 0.00002 -0.00007 0.00015 -0.00019 -0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00014 0.00009 -0.00002 0.00012 -0.00010 -0.00036 0.00039 -0.00058 0.00016 -0.00019 -0.00015 0.00004 0.00007 -0.00085 -0.00083 -0.00084 -0.00105 -0.00104 -0.00104 0.00006 0.00017 0.00031 0.00042 -0.00005 -0.00008 -0.00029 -0.00032 0.00033 0.00029 0.00009 0.00057 0.00052 0.00033 0.00216 0.00218 0.00213 0.00221 0.00223 0.00218 0.00044 -0.00034 0.00039 -0.00038 0.00013 0.00002 0.00019 0.00007 -0.00008 -0.00011 -0.00019 -0.00013 -0.00016 -0.00024 0.00000 -0.00003 -0.00011 -0.00024 -0.00025 -0.00027 -0.00025 -0.00026 -0.00028 -0.00010 -0.00011 -0.00013 0.00001 0.00001 0.00003 0.00003 0.00002 0.00005 -0.00007 -0.00008 -0.00005 -0.00132 -0.00123 -0.00133 -0.00124 -0.00115 -0.00106 0.00009 0.00009 -0.00001 -0.00001 2.39872 2.39339 2.71628 2.66261 2.81718 2.63288 2.67782 2.81867 2.85972 2.77686 2.59730 2.93814 2.09387 2.09249 2.06734 2.91559 2.08894 2.09402 2.91188 2.08204 2.08197 2.86129 2.08841 2.09002 2.09019 2.09189 2.08849 2.08543 2.08524 2.08822 2.56258 2.07772 2.06956 2.07432 2.19141 2.05285 2.03866 2.12772 2.09576 2.05962 2.06582 2.14648 2.07083 1.97660 1.91564 1.90047 1.90764 1.88494 1.87567 2.09701 2.16877 2.01738 2.15166 2.00788 2.12356 2.14546 2.13056 2.00716 1.95375 1.89382 1.90573 1.91809 1.91974 1.87064 1.95332 1.85724 1.87175 1.92797 1.92985 1.92166 1.96161 1.83740 1.90467 1.93420 1.93144 1.89106 1.93493 1.94271 1.94074 1.88077 1.88055 1.88152 1.93488 1.93283 1.91384 1.90783 1.88669 1.88655 2.16546 2.01843 2.09900 2.12149 2.12323 2.03833 -3.13412 0.01301 -0.01821 3.12892 3.12260 -0.02280 0.00651 -3.13890 -1.58747 0.52011 2.57634 1.53071 -2.64489 -0.58866 -0.00637 3.12143 3.12151 -0.03388 -3.12640 0.01896 0.02863 -3.10918 1.06519 -3.11079 -1.08423 -2.08959 0.01761 2.04418 1.28219 -2.86386 -0.81505 -1.84716 0.28998 2.33878 0.01892 -3.12846 -3.13437 0.00143 3.12488 -0.00202 -0.00444 -3.13134 -3.11376 -0.99401 1.03944 1.02785 -3.13559 -1.10214 -1.00769 1.11206 -3.13768 1.05683 -1.03648 -3.13464 -1.04888 3.14099 1.04283 -3.10440 1.08547 -1.01269 -1.07272 1.04813 3.12857 -3.13873 -1.01787 1.06257 1.01281 3.13366 -1.06908 -2.18945 0.97834 2.04321 -1.07218 -0.05511 3.11268 -3.10017 0.02364 0.01408 3.13789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.006064 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.341739e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 7 9 7 9 11 8 9 12 6 7 8 10 17 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 16 32 33 34 1.2693 1.2665 1.4374 1.409 1.4908 1.3932 1.417 1.4916 1.5133 1.4694 1.3744 1.5548 1.108 1.1073 1.094 1.5429 1.1054 1.1081 1.5409 1.1017 1.1017 1.5141 1.1051 1.106 1.1061 1.107 1.1052 1.1036 1.1035 1.105 1.3561 1.0995 1.0952 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 8 8 9 6 6 7 5 5 5 10 10 17 1 1 3 4 4 5 2 2 3 6 6 6 13 13 20 3 3 3 14 14 22 4 4 4 15 15 24 10 10 10 26 26 27 11 11 11 29 29 30 12 12 16 15 15 33 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 9 11 11 9 12 12 7 8 8 10 17 18 17 18 18 3 5 5 5 19 19 3 4 4 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 33 34 34 125.5628 117.6197 116.8025 121.9091 120.079 118.0073 118.3651 122.987 118.6444 113.2495 109.7553 108.8856 109.3009 108.0 107.4734 120.1527 124.2607 115.5859 123.2881 115.0397 121.6673 122.9168 122.0848 114.998 111.9378 108.5077 109.1869 109.9017 109.9922 107.1855 111.9191 106.4129 107.2477 110.4623 110.5696 110.101 112.3889 105.2747 109.1286 110.8253 110.655 108.3605 110.8663 111.306 111.1941 107.7601 107.7478 107.8046 110.8615 110.7421 109.6529 109.311 108.1007 108.0913 124.0688 115.6556 120.2587 121.5536 121.6454 116.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 6 6 6 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 12 12 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 1 5 1 5 2 4 2 4 14 22 23 14 22 23 5 19 5 19 2 3 2 3 15 24 25 15 24 25 10 17 18 10 17 18 1 3 1 3 4 19 4 19 13 20 21 13 20 21 13 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 32 33 34 33 -179.5511 0.7234 -1.0097 179.2648 178.9226 -1.2977 0.3705 -179.8498 -90.907 29.8478 147.6613 87.7637 -151.4815 -33.668 -0.3684 178.8348 178.8316 -1.9652 -179.127 1.0913 1.6571 -178.1245 61.0122 -178.2518 -62.1268 -119.7571 0.979 117.104 73.3403 -164.2117 -46.8211 -105.9613 16.4867 133.8773 1.0586 -179.2285 -179.6089 0.104 179.035 -0.1169 -0.2648 -179.4167 -178.4006 -56.9463 59.566 58.8991 -179.6466 -63.1343 -57.736 63.7182 -179.7694 60.5656 -59.372 -179.5866 -60.0822 179.9803 59.7657 -177.8632 62.1993 -58.0154 -61.4634 60.0533 179.252 -179.8377 -58.321 60.8776 58.0333 179.55 -61.2513 -125.3702 56.1254 117.1439 -61.3605 -3.0914 178.4043 -177.6315 1.3494 0.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606961 0.000000 2.282889 2.324679 0.000000 4.067602 2.302562 2.412940 0.000000 2.404095 4.084551 2.457036 2.405902 0.000000 2.897047 5.585302 3.821370 3.794462 1.501003 0.000000 1.213378 3.650767 1.446286 2.856956 1.468725 2.526554 0.000000 3.604280 3.577249 2.792206 1.400492 1.358085 2.499964 2.467490 0.000000 3.595493 1.217994 1.413481 1.434809 2.867630 4.368102 2.529606 2.478719 0.000000 3.741201 6.298989 4.655441 4.489991 2.511001 1.537780 3.450108 3.229457 5.125076 0.000000 2.750272 2.790421 1.501717 3.781085 3.844066 5.061980 2.536873 4.292725 2.482944 5.835761 0.000000 5.559009 2.768886 3.780508 1.491778 3.758954 4.998551 4.348267 2.500761 2.513168 5.543709 4.995736 0.000000 4.799719 7.795212 6.061491 5.934921 3.863976 2.531699 4.749885 4.606390 6.606024 1.525833 7.174270 6.932018 0.000000 3.511916 3.319471 2.495728 4.464488 4.603881 5.755672 3.387785 5.008054 3.212385 6.173661 1.523521 5.549170 7.526145 0.000000 6.253349 3.760935 4.658059 2.475642 4.323187 5.367082 5.070401 3.073849 3.505125 5.499478 5.867912 1.503581 6.841126 6.101656 0.000000 7.437035 4.991464 5.941285 3.652641 5.339137 6.190415 6.255918 4.043687 4.783848 6.221674 7.183381 2.490013 7.411692 7.427841 1.330310 0.000000 3.795085 6.075985 4.531221 4.091377 2.154058 1.107876 3.351607 2.737497 4.885801 2.185986 5.845732 5.104691 2.761695 6.674727 5.520050 6.167850 0.000000 2.468023 6.046172 4.005996 4.539661 2.148902 1.114414 2.578746 3.381595 4.843851 2.178358 5.014059 5.859602 2.769074 5.768489 6.351404 7.241905 1.768110 0.000000 4.544051 4.429035 3.888528 2.128789 2.154582 2.758404 3.480200 1.098159 3.442272 3.267894 5.388341 2.644312 4.470527 6.057209 2.913438 3.560399 2.650171 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AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698658 0.000000 2.347436 2.351327 0.000000 4.114297 2.349175 2.383398 0.000000 2.422922 4.163444 2.459650 2.435576 0.000000 2.916754 5.676447 3.846782 3.834433 1.513265 0.000000 1.269336 3.686131 1.437439 2.846253 1.469441 2.561657 0.000000 3.628824 3.615993 2.750565 1.393205 1.374433 2.538466 2.446354 0.000000 3.662291 1.266522 1.408971 1.417024 2.897075 4.410111 2.531255 2.456828 0.000000 3.315687 6.430373 4.543335 4.739609 2.562194 1.554794 3.261100 3.541605 5.207142 0.000000 2.775240 2.782333 1.490776 3.744341 3.825880 5.066326 2.505103 4.241284 2.470198 5.597854 0.000000 5.605678 2.801063 3.753185 1.491634 3.785943 5.034623 4.337625 2.499820 2.493598 5.925466 4.963584 0.000000 4.477563 7.939219 5.999522 6.162436 3.924843 2.567139 4.642659 4.874065 6.699868 1.542859 6.995934 7.278773 0.000000 3.455573 3.403578 2.512337 4.508309 4.603196 5.753741 3.345034 5.015822 3.283580 5.900219 1.540904 5.636788 7.309239 0.000000 6.357496 3.884203 4.714541 2.497589 4.364772 5.394270 5.118557 3.071089 3.568907 5.989453 5.951918 1.514103 7.274240 6.332679 0.000000 7.387149 5.171423 5.925569 3.610278 5.187685 5.968035 6.163436 3.874039 4.824197 6.565149 7.229951 2.536107 7.670767 7.657709 1.356073 0.000000 3.974999 6.149896 4.606775 4.044655 2.156662 1.108030 3.470049 2.657055 4.907723 2.187226 5.936986 4.995437 2.798719 6.683878 5.237026 5.568090 0.000000 2.720445 6.131147 4.112261 4.501497 2.144956 1.107303 2.742155 3.311411 4.884088 2.169684 5.148255 5.768624 2.768704 5.972009 6.314409 6.913292 1.786239 0.000000 4.564760 4.451977 3.841666 2.104296 2.159787 2.793214 3.459886 1.094003 3.405988 3.756109 5.331955 2.621298 4.892274 6.065058 2.834084 3.265764 2.467588 3.663473 0.000000 2.687646 6.257316 4.204780 4.924282 2.776195 2.174963 2.941783 3.924502 5.090338 1.105415 5.021205 6.238170 2.182540 5.169918 6.401650 7.151807 3.089729 2.506621 4.393046 0.000000 3.961840 6.303597 4.712163 4.540749 2.808224 2.185804 3.648157 3.419780 5.140669 1.108108 5.845969 5.562467 2.185715 5.990424 5.369003 5.887414 2.534149 3.085671 3.487836 1.781485 0.000000 2.348141 3.773772 2.089123 4.437981 3.985846 5.002086 2.549018 4.678346 3.312871 5.546690 1.101747 5.756172 6.808183 2.185228 6.786777 8.009691 5.942045 4.852340 5.762525 4.893512 5.991922 0.000000 3.746310 2.408505 2.100058 3.927828 4.517854 5.855202 3.341153 4.689683 2.549942 6.538397 1.101747 4.920770 7.950672 2.186591 6.054031 7.336714 6.627482 5.931724 5.744563 6.044084 6.750807 1.806110 0.000000 5.988641 2.224810 3.856295 2.077215 4.512291 5.883231 4.757319 3.363757 2.455245 6.745099 4.805830 1.105123 8.163818 5.420178 2.168771 3.240147 5.964041 6.549225 3.672489 6.922832 6.403434 5.701923 4.554240 0.000000 6.047126 3.531186 4.351538 2.128232 4.103895 5.211327 4.800506 2.807441 3.193110 6.296456 5.590983 1.105986 7.533227 6.460277 2.167278 2.665987 4.997471 5.853789 2.690157 6.724587 6.027228 6.266684 5.482396 1.792905 0.000000 4.367962 8.283013 6.187123 6.616556 4.233508 2.832312 4.762543 5.340378 7.035716 2.195345 7.065112 7.822523 1.106088 7.487347 7.997248 8.445356 3.168524 2.578457 5.461040 2.535254 3.109023 6.708674 8.017144 8.671970 8.011610 0.000000 5.253082 8.321707 6.546434 6.334837 4.251069 2.829932 5.230631 4.976434 7.074572 2.201589 7.680121 7.292166 1.106991 8.088874 7.197179 7.401634 2.607633 3.129489 4.754254 3.110738 2.558693 7.552855 8.567589 8.262460 7.427889 1.787691 0.000000 5.096556 8.575726 6.651320 6.896030 4.751421 3.532828 5.345966 5.673754 7.375238 2.198812 7.553758 7.996827 1.105188 7.661716 7.857428 8.256286 3.812494 3.787085 5.702357 2.537702 2.529370 7.386131 8.561586 8.853730 8.346729 1.786096 1.787471 0.000000 4.214870 2.956260 2.795636 4.278293 4.856362 6.114929 3.822160 4.991071 3.092025 6.244787 2.191659 5.190259 7.721880 1.103566 5.754339 7.099782 6.947045 6.501756 5.971676 5.621532 6.145168 3.104165 2.527469 4.860704 6.115652 8.036720 8.425328 8.049770 0.000000 3.040710 4.138438 2.782795 4.744016 4.361399 5.300676 3.150211 4.974331 3.739650 5.195632 2.190073 5.980611 6.538641 1.103468 6.513252 7.785595 6.292577 5.532666 5.982655 4.360697 5.297622 2.525767 3.103969 5.941987 6.820060 6.731974 7.389195 6.786130 1.800252 0.000000 4.184232 4.160141 3.459803 5.527301 5.615025 6.715611 4.275843 6.073964 4.228672 6.839213 2.177352 6.608563 8.186360 1.105045 7.353490 8.691815 7.680278 6.828467 7.136530 6.030469 6.991401 2.526341 2.530372 6.290905 7.407343 8.282181 9.019855 8.501090 1.787945 1.787758 0.000000 6.287093 3.851322 4.657123 2.811677 4.520803 5.568636 5.111597 3.407990 3.603706 5.910517 5.777745 2.223272 7.250658 5.890675 1.099495 2.133182 5.564762 6.536767 3.359578 6.199510 5.187238 6.676752 5.959697 2.597445 3.125624 8.032085 7.284422 7.704321 5.208733 6.008670 6.902084 0.000000 8.094307 6.011536 6.730662 4.511341 5.907155 6.561093 6.911465 4.675706 5.680749 6.952218 8.014968 3.535070 7.976544 8.288384 2.143043 1.095164 6.132737 7.571279 4.018721 7.564527 6.145713 8.816160 8.181388 4.160153 3.758757 8.842914 7.663200 8.448219 7.671302 8.337477 9.327613 2.483298 0.000000 7.727257 5.583019 6.313622 3.933152 5.446560 6.150862 6.500970 4.113175 5.214050 6.938527 7.654429 2.798623 7.954621 8.264512 2.146133 1.097708 5.616958 7.008147 3.384458 7.605186 6.374322 8.363884 7.697484 3.539457 2.466929 8.655027 7.587687 8.638507 7.784867 8.436631 9.289254 3.119383 1.867664 0.000000 0.5226357 0.4153995 0.2519725 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8001 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.628307510757 -726.320210561932 0.308096948825 -726.924286091786 -0.604075529855 -726.994101175101 -0.069815083315 -727.070687535797 -0.076586360696 -727.082789169734 -0.012101633937 -727.083985040331 -0.001195870597 -727.084086290487 -0.000101250156 -727.084111770224 -0.000025479737 -727.084179232241 -0.000067462017 -727.084177793463 0.000001438779 -727.084179753374 -0.000001959912 -727.084179730934 0.000000022440 -727.084179791112 -0.000000060178 -727.084179795334 -0.000000004223 -727.084179795493 -0.000000000158 -727.084179795521 -0.000000000028 -727.084179795527 -0.000000000006 -727.084179796 18 7.240224495406e+02 -3.932392617305e+03 1.362266999013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13826565e-01 -1.44089436e+00 6.95699583e-02 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 8 8 7 7 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 0.064239932 0.044632593 0.001339125 -0.060945353 0.026952845 0.006752670 -0.007099980 -0.005286300 0.000368782 0.002692551 -0.001089956 0.001245887 0.015457012 0.007901705 -0.004242694 0.006326370 0.001624068 -0.006778833 -0.063592321 -0.035382759 -0.001240677 -0.018689645 0.001332445 -0.000563173 0.052168823 -0.025375710 -0.009057166 0.001403512 0.000866292 0.004098752 0.002245660 0.000428138 -0.013681844 -0.007657874 0.011218208 -0.009204110 0.004524267 -0.001399815 0.004287237 -0.001527903 0.000391715 0.007894297 0.005960570 0.016481850 -0.004211722 -0.004939704 -0.024437339 0.007225294 -0.000287018 -0.002708007 0.001678545 -0.004301722 -0.002392305 0.003397386 -0.001323165 0.002833010 -0.000092158 -0.000110758 0.000132456 -0.001213519 -0.001297231 -0.001043840 -0.000667306 -0.005537739 -0.007496881 0.003338839 0.004838983 -0.004490143 0.003689757 0.013665921 -0.000992417 0.000051584 0.000196995 0.000620070 0.005258674 0.002988316 0.004778050 -0.001879861 -0.000548615 -0.005071245 -0.005159045 0.002306559 -0.002662301 0.005471221 -0.003702093 -0.002047263 -0.000230438 0.004882085 -0.001204609 0.000619902 -0.000681064 0.005711355 -0.000687590 -0.000116408 0.000408170 0.004484488 0.000461220 -0.002215292 0.010586171 -0.002000185 -0.001016784 -0.012878476 0.064239932 0.014928817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.099042885009 -727.099059523937 -0.000016638928 -727.099057982447 0.000001541490 -727.099059638752 -0.000001656305 -727.099059679654 -0.000000040901 -727.099059685270 -0.000000005616 -727.099059685668 -0.000000000398 -727.099059685698 -0.000000000031 -727.099059685678 0.000000000020 -727.099059686 9 7.235021863424e+02 -3.919685505963e+03 1.356190826560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.23844 0.51337 0.29809 0.50821 0.26992 0.51324 0.21226 0.51216 0.24203 0.51436 0.28673 0.50891 0.24326 0.51028 0.24718 0.50037 0.22836 0.51180 0.25784 0.51034 0.27149 0.51118 0.28400 0.51098 0.26824 0.50950 0.25191 0.50960 0.25116 0.50895 0.27110 0.51260 0.24274 0.51172 0.26299 0.51191 0.26748 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 O O N N 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 -0.255317 -0.277752 -0.229915 -0.171956 0.283779 -0.472766 0.106954 -0.281006 0.230168 -0.373450 -0.311841 -0.439447 -0.690500 -0.677147 -0.016508 -0.577059 0.188545 0.221867 0.274498 0.245807 0.198907 0.247831 0.242540 0.271275 0.230363 0.218175 0.204822 0.220778 0.238597 0.239245 0.219946 0.244657 0.225289 0.220619 0.00000 -3.13073106e-01 -1.54645275e+00 -1.54247691e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7958 -3.9307 -0.0392 4.0106 -107.3514 -89.3175 -94.1471 1.7968 1.0705 2.2502 -10.4128 7.6212 2.7915 1.7968 1.0705 2.2502 7.7550 8.7564 -12.6874 -26.3123 -31.1699 -5.9289 -10.0586 0.7277 -4.7648 0.3524 -3300.1978 -2309.0693 -369.8701 -14.5075 -32.2450 3.1066 -18.1699 -49.4209 -34.0887 -989.7906 -561.9947 -458.2536 2.1534 -18.2484 7.7181 0 -727.0990597 4.805E-9 2.07E-5 -7.7416317,5.6661872,2.0754444,1.3358473,0.7958543,1.6729889 C01 [X(C12H18N2O2)] -0.3130731 -1.5464528 -0.0154248 @ -0.000002006 0.000025936 -0.000036412 -0.000013191 -0.000029832 0.000000259 0.000060604 0.000013881 -0.000026221 -0.000073471 0.000024331 -0.000011638 -0.000055516 0.000003414 -0.000009479 -0.000002430 0.000020693 -0.000001835 -0.000047507 -0.000003785 0.000079020 0.000064027 -0.000065147 0.000002474 0.000011402 0.000016403 0.000004362 0.000004751 -0.000014927 -0.000010118 -0.000007750 0.000017933 0.000013202 0.000039510 -0.000006358 0.000022311 -0.000003701 -0.000007959 0.000001234 0.000009957 -0.000002266 -0.000000667 -0.000006647 -0.000030371 0.000028354 0.000000556 0.000028281 -0.000021189 0.000006857 0.000006484 -0.000010918 0.000012990 -0.000008781 -0.000002908 -0.000003453 0.000009131 -0.000000042 0.000001297 -0.000006811 -0.000001135 0.000002714 0.000001626 0.000003128 0.000011650 0.000005201 -0.000000868 0.000007770 -0.000008197 -0.000000081 -0.000010691 0.000001093 -0.000010845 -0.000008762 0.000016894 -0.000011560 -0.000004389 0.000000670 -0.000000233 0.000006845 0.000005349 0.000003004 0.000001473 -0.000001872 -0.000009644 0.000002716 0.000001435 0.000000062 -0.000005264 0.000000421 0.000000132 -0.000001492 -0.000005379 0.000007708 0.000003751 0.000008855 -0.000012984 0.000000748 -0.000008378 -0.000007209 -0.000003350 -0.000007967 0.000020738 204.1405999999999 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210803 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21144.inp" -scrdir="/scratch/" chk=000210803-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 000210803 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 16 16 14 14 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 15.9949146 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 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 2 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 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| 0.000214 0.000045 0.070867 0.014332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.446712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.8934194810 196 456 196 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 34 34 34 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698657 0.000000 2.347436 2.351326 0.000000 4.114297 2.349175 2.383399 0.000000 2.422922 4.163444 2.459650 2.435576 0.000000 2.916754 5.676447 3.846782 3.834433 1.513265 0.000000 1.269335 3.686131 1.437439 2.846253 1.469441 2.561657 0.000000 3.628824 3.615994 2.750566 1.393205 1.374433 2.538466 2.446355 0.000000 3.662291 1.266521 1.408971 1.417025 2.897076 4.410111 2.531255 2.456829 0.000000 3.315687 6.430372 4.543335 4.739609 2.562194 1.554794 3.261100 3.541605 5.207143 0.000000 2.775240 2.782332 1.490775 3.744341 3.825880 5.066326 2.505103 4.241284 2.470197 5.597853 0.000000 5.605678 2.801063 3.753186 1.491634 3.785944 5.034624 4.337626 2.499821 2.493598 5.925467 4.963583 0.000000 4.477563 7.939219 5.999523 6.162436 3.924843 2.567139 4.642659 4.874065 6.699869 1.542859 6.995935 7.278774 0.000000 3.455573 3.403578 2.512337 4.508310 4.603196 5.753741 3.345035 5.015823 3.283581 5.900218 1.540904 5.636788 7.309239 0.000000 6.357496 3.884203 4.714541 2.497589 4.364772 5.394270 5.118558 3.071088 3.568907 5.989452 5.951917 1.514103 7.274240 6.332680 0.000000 7.387149 5.171423 5.925569 3.610278 5.187685 5.968035 6.163437 3.874039 4.824198 6.565149 7.229951 2.536107 7.670768 7.657709 1.356074 0.000000 3.974999 6.149896 4.606775 4.044655 2.156662 1.108030 3.470049 2.657055 4.907724 2.187226 5.936987 4.995438 2.798720 6.683878 5.237026 5.568090 0.000000 2.720446 6.131147 4.112261 4.501497 2.144956 1.107303 2.742155 3.311411 4.884089 2.169684 5.148256 5.768624 2.768704 5.972009 6.314409 6.913292 1.786239 0.000000 4.564760 4.451977 3.841666 2.104295 2.159787 2.793214 3.459886 1.094002 3.405988 3.756109 5.331954 2.621298 4.892274 6.065058 2.834083 3.265764 2.467589 3.663473 0.000000 2.687646 6.257316 4.204780 4.924282 2.776195 2.174963 2.941783 3.924502 5.090339 1.105414 5.021204 6.238171 2.182540 5.169918 6.401650 7.151807 3.089729 2.506621 4.393046 0.000000 3.961840 6.303597 4.712163 4.540749 2.808224 2.185804 3.648157 3.419780 5.140669 1.108108 5.845968 5.562468 2.185715 5.990424 5.369003 5.887414 2.534149 3.085670 3.487836 1.781484 0.000000 2.348141 3.773771 2.089123 4.437981 3.985846 5.002086 2.549018 4.678346 3.312871 5.546689 1.101747 5.756172 6.808183 2.185228 6.786776 8.009691 5.942045 4.852341 5.762525 4.893512 5.991921 0.000000 3.746310 2.408505 2.100058 3.927828 4.517855 5.855203 3.341153 4.689684 2.549942 6.538396 1.101747 4.920770 7.950673 2.186591 6.054031 7.336714 6.627483 5.931724 5.744563 6.044084 6.750807 1.806110 0.000000 5.988640 2.224810 3.856295 2.077214 4.512290 5.883231 4.757319 3.363757 2.455245 6.745099 4.805830 1.105123 8.163818 5.420178 2.168770 3.240147 5.964041 6.549225 3.672488 6.922832 6.403433 5.701922 4.554240 0.000000 6.047126 3.531186 4.351538 2.128232 4.103895 5.211327 4.800507 2.807442 3.193110 6.296456 5.590982 1.105985 7.533228 6.460277 2.167277 2.665987 4.997471 5.853790 2.690156 6.724587 6.027228 6.266684 5.482397 1.792904 0.000000 4.367962 8.283012 6.187123 6.616555 4.233508 2.832312 4.762543 5.340377 7.035716 2.195345 7.065112 7.822523 1.106088 7.487347 7.997247 8.445355 3.168524 2.578456 5.461039 2.535254 3.109022 6.708674 8.017144 8.671969 8.011610 0.000000 5.253082 8.321706 6.546434 6.334836 4.251068 2.829931 5.230630 4.976433 7.074572 2.201588 7.680120 7.292166 1.106990 8.088873 7.197178 7.401634 2.607633 3.129489 4.754254 3.110738 2.558693 7.552855 8.567589 8.262460 7.427889 1.787691 0.000000 5.096556 8.575725 6.651320 6.896030 4.751421 3.532828 5.345966 5.673754 7.375238 2.198812 7.553757 7.996827 1.105189 7.661716 7.857427 8.256286 3.812494 3.787085 5.702357 2.537702 2.529369 7.386131 8.561586 8.853729 8.346729 1.786096 1.787472 0.000000 4.214871 2.956259 2.795636 4.278292 4.856362 6.114929 3.822160 4.991071 3.092025 6.244787 2.191658 5.190258 7.721881 1.103567 5.754339 7.099782 6.947046 6.501756 5.971676 5.621532 6.145168 3.104165 2.527468 4.860703 6.115651 8.036720 8.425327 8.049770 0.000000 3.040710 4.138438 2.782796 4.744017 4.361399 5.300677 3.150211 4.974331 3.739650 5.195632 2.190073 5.980611 6.538641 1.103468 6.513252 7.785595 6.292577 5.532666 5.982655 4.360697 5.297621 2.525767 3.103969 5.941987 6.820060 6.731974 7.389194 6.786129 1.800252 0.000000 4.184232 4.160140 3.459803 5.527301 5.615026 6.715611 4.275843 6.073965 4.228672 6.839213 2.177352 6.608563 8.186361 1.105045 7.353490 8.691815 7.680279 6.828467 7.136530 6.030470 6.991401 2.526341 2.530371 6.290904 7.407343 8.282181 9.019855 8.501090 1.787945 1.787759 0.000000 6.287093 3.851321 4.657123 2.811677 4.520803 5.568635 5.111597 3.407990 3.603706 5.910516 5.777743 2.223272 7.250658 5.890675 1.099495 2.133182 5.564762 6.536767 3.359577 6.199510 5.187238 6.676751 5.959697 2.597444 3.125623 8.032084 7.284422 7.704320 5.208732 6.008669 6.902084 0.000000 8.094306 6.011536 6.730663 4.511341 5.907155 6.561092 6.911465 4.675706 5.680749 6.952217 8.014967 3.535071 7.976544 8.288385 2.143043 1.095164 6.132737 7.571279 4.018721 7.564527 6.145713 8.816160 8.181388 4.160154 3.758757 8.842913 7.663199 8.448218 7.671302 8.337477 9.327613 2.483299 0.000000 7.727257 5.583019 6.313622 3.933152 5.446560 6.150862 6.500971 4.113175 5.214050 6.938527 7.654428 2.798623 7.954621 8.264513 2.146133 1.097707 5.616958 7.008147 3.384458 7.605186 6.374322 8.363884 7.697485 3.539457 2.466929 8.655026 7.587687 8.638507 7.784867 8.436631 9.289254 3.119383 1.867665 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,14,10,15,11,6,12,8,5,7,9,4,3,1,2/CRV:2.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34O1O1NNC3CC3C3C3CCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s4s5;s2s3s4;s6;s3;s4;s10;s11;s12;s15;s6;s6;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5226357 0.4153995 0.2519725 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= 8778 NPrTT= 44346 LenC2= 8001 LenP2D= 26065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.28D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.643566227438 -726.182674118656 0.460892108783 -726.836321860290 -0.653647741635 -727.090476040715 -0.254154180425 -727.094469232502 -0.003993191787 -727.098216127698 -0.003746895196 -727.098908874549 -0.000692746851 -727.098979111715 -0.000070237166 -727.098999699794 -0.000020588079 -727.099001432800 -0.000001733006 -727.099036418171 -0.000034985371 -727.099036865423 -0.000000447252 -727.099036736541 0.000000128882 -727.099037021737 -0.000000285196 -727.099037034267 -0.000000012531 -727.099037034953 -0.000000000686 -727.099037035202 -0.000000000249 -727.099037035194 0.000000000008 -727.099037035232 -0.000000000038 -727.099037035 19 7.235022583247e+02 -3.919685523983e+03 1.356190809142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 3.69D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 2.62D+02 3.13D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.40D-01 7.33D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.50D-04 1.09D-03. 57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.60D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 6.81D-13 7.08D-08. 1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.07D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.495 9.879 178.415 -0.847 3.538 101.307 347.189 36.187 309.449 -6.771 10.062 159.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1975.900S 2017-11-20T16:27:44.000+01:00 -18.74828 -18.74066 -14.07182 -14.05725 -10.04244 -10.00945 -9.96592 -9.95649 -9.93055 -9.92972 -9.92610 -9.91708 -9.90227 -9.88965 -9.88396 -9.87999 -0.98575 -0.94993 -0.89901 -0.85846 -0.75650 -0.73116 -0.69662 -0.68959 -0.65099 -0.63137 -0.60870 -0.57788 -0.55477 -0.52920 -0.52160 -0.51331 -0.47514 -0.44262 -0.43343 -0.42919 -0.41176 -0.40499 -0.39785 -0.39321 -0.38736 -0.37027 -0.36606 -0.36166 -0.35349 -0.35310 -0.33623 -0.33362 -0.32926 -0.32291 -0.30758 -0.30326 -0.29984 -0.28990 -0.28202 -0.25608 -0.23700 -0.23096 -0.21061 -0.20470 -0.07457 -0.05168 -0.03307 0.05250 0.06940 0.08363 0.09002 0.09620 0.10041 0.10342 0.10471 0.10813 0.11331 0.12261 0.13028 0.14011 0.14645 0.15394 0.15832 0.16502 0.16641 0.16864 0.17546 0.18020 0.18274 0.19002 0.19646 0.20016 0.20467 0.21332 0.22817 0.22858 0.23752 0.24026 0.24845 0.25286 0.26828 0.27116 0.27258 0.27681 0.28218 0.28343 0.28753 0.30202 0.30749 0.31099 0.31813 0.32684 0.33876 0.35008 0.36340 0.36743 0.37077 0.37887 0.38798 0.38981 0.40494 0.41359 0.43101 0.43874 0.44505 0.45604 0.46965 0.48890 0.49563 0.49901 0.51725 0.51956 0.53252 0.55799 0.56842 0.57578 0.60808 0.63220 0.64503 0.65726 0.68759 0.70756 0.74584 0.75872 0.78969 0.79635 0.81458 0.85437 0.86569 0.86956 0.88595 0.89925 0.90799 0.92466 0.94374 0.95876 0.97928 0.99623 1.00558 1.02659 1.03907 1.04933 1.06635 1.07021 1.09399 1.10144 1.10833 1.11659 1.13031 1.14978 1.15948 1.16309 1.17001 1.20262 1.25803 1.26553 1.29986 1.33064 1.35455 1.41320 1.47383 1.50936 1.69406 1.73280 22.32546 22.39437 22.40978 22.53083 22.55198 22.57181 22.59396 22.63379 22.64764 22.66220 22.66761 22.72131 31.46884 31.51353 41.55084 41.57434 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 O O N N 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 -0.255324 -0.277718 -0.229669 -0.171933 0.283764 -0.472625 0.106956 -0.281101 0.230000 -0.373578 -0.312019 -0.439433 -0.690557 -0.677104 -0.016410 -0.577136 0.188517 0.221831 0.274522 0.245815 0.198936 0.247854 0.242600 0.271275 0.230374 0.218197 0.204844 0.220795 0.238599 0.239244 0.219947 0.244617 0.225295 0.220627 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 N C C C C C C C C C C C C -0.255324 -0.277718 -0.229669 -0.171933 0.283764 -0.062277 0.106956 -0.006579 0.230000 0.071173 0.178435 0.062216 -0.046721 0.020686 0.228207 -0.131215 0.00000 -4.38898202e-01 -1.51508845e+00 3.00619486e-02 1.79495322e+02 9.87929566e+00 1.78414867e+02 -8.46737861e-01 3.53765620e+00 1.01307394e+02 -7.7872 -0.0004 0.0005 0.0005 4.6110 7.7824 29.3184 41.5738 44.8564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3069 41.4445 44.8088 64.5199 72.8603 75.2039 87.8049 108.6129 165.8451 175.9470 214.4326 231.5602 255.4307 273.4805 290.0165 304.3153 353.0225 361.2683 383.3309 396.9753 416.5763 472.2491 508.8612 539.8917 585.1138 630.2227 681.9130 714.4708 738.4812 754.0367 771.1548 775.8390 863.5514 872.0589 891.4689 901.5824 910.3843 937.1412 956.2925 966.5135 1007.5861 1026.3637 1050.7122 1062.9868 1092.5074 1094.8653 1097.4137 1121.7371 1151.0777 1197.8453 1226.5833 1233.2381 1245.2706 1278.6047 1283.2308 1288.5297 1298.4317 1339.2311 1340.2016 1346.2283 1364.3389 1368.0629 1386.2488 1387.0629 1415.0555 1429.4716 1446.1496 1454.9521 1469.8467 1473.0484 1474.8130 1477.9703 1481.8617 1485.1387 1570.0119 1621.9630 1652.8638 1658.6812 2972.0388 2978.1116 2987.3611 2992.7703 3001.6207 3030.3486 3043.8432 3050.2061 3064.0631 3073.7614 3076.3148 3089.9881 3090.6576 3092.7873 3110.1312 3119.6994 3155.6854 3202.0384 3.2465 3.3632 2.6264 4.8362 2.1710 2.4603 3.1854 3.8950 3.6305 4.2434 1.1005 1.1446 2.7632 2.4769 2.8919 3.8529 4.6627 2.8388 2.9439 4.7824 4.1255 6.5999 2.4300 4.0915 2.9796 3.2427 2.4827 9.2524 1.4091 3.3247 6.0180 1.2588 1.4667 1.9758 2.2652 1.7138 1.5548 2.1131 1.5817 1.6969 1.1882 2.9110 3.0091 2.6692 1.7051 2.0172 2.0518 2.4433 2.2897 2.2423 1.6852 1.4337 3.0257 1.4375 1.2732 1.1383 1.7604 1.3225 1.4117 1.6409 1.5016 1.5036 1.2238 1.2111 3.0131 1.1968 1.1676 1.1118 1.1120 1.0455 1.0537 1.0447 1.0502 1.0778 8.9398 9.3406 6.9632 4.7116 1.0358 1.0589 1.0633 1.0352 1.0597 1.0971 1.0598 1.1016 1.1020 1.0998 1.1014 1.0607 1.0980 1.1017 1.0950 1.1059 1.0936 1.1141 0.0016 0.0034 0.0031 0.0119 0.0068 0.0082 0.0145 0.0271 0.0588 0.0774 0.0298 0.0362 0.1062 0.1091 0.1433 0.2102 0.3424 0.2183 0.2549 0.4440 0.4218 0.8672 0.3707 0.7027 0.6010 0.7588 0.6802 2.7828 0.4528 1.1137 2.1086 0.4464 0.6444 0.8853 1.0606 0.8208 0.7592 1.0934 0.8522 0.9339 0.7107 1.8067 1.9573 1.7770 1.1991 1.4247 1.4559 1.8114 1.7875 1.8956 1.4939 1.2847 2.7644 1.3846 1.2353 1.1136 1.7487 1.3975 1.4939 1.7521 1.6469 1.6580 1.3856 1.3728 3.5547 1.4408 1.4387 1.3867 1.4154 1.3367 1.3503 1.3446 1.3588 1.4006 12.9833 14.4779 11.2081 7.6374 5.3905 5.5334 5.5907 5.4627 5.6255 5.9358 5.7850 6.0384 6.0955 6.1222 6.1413 5.9671 6.1794 6.2091 6.2408 6.3417 6.4163 6.7305 0.1637 0.1642 0.4393 1.2157 0.4752 0.3395 2.9537 5.3026 0.2868 1.1883 0.4480 0.1113 2.0149 1.2408 1.5976 3.7314 13.5805 10.1543 0.5869 7.9173 17.9512 5.9169 2.6710 4.9297 11.1705 2.7533 7.0206 5.1142 13.6280 8.5361 17.4686 7.0524 5.6218 8.1877 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