Gaussian 09 GINC-KIMIK2021 CBGUSER 000135857 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4256.inp" -scrdir="/scratch/" chk=000135857.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135857 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 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 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 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 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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 6 9 26 6 10 4 7 8 15 5 16 17 6 18 19 20 21 22 23 24 25 10 11 12 13 27 14 28 14 29 30 1.3495 1.3713 1.0119 1.2939 1.376 1.54 1.5308 1.5293 1.097 1.5335 1.0979 1.0983 1.5092 1.0956 1.0952 1.0959 1.0944 1.0951 1.095 1.0943 1.0956 1.3923 1.3953 1.4051 1.3988 1.0841 1.4005 1.0854 1.3966 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 1 1 2 3 3 3 20 20 21 3 3 3 23 23 24 1 1 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 26 26 10 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 2 5 5 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 106.5331 127.2907 126.1761 103.8209 109.814 112.4411 107.8022 109.701 108.6044 108.3786 113.4085 109.0587 109.0509 109.6354 109.3664 106.0565 111.3997 110.983 110.9811 109.0217 107.1249 107.1568 114.434 120.0462 125.5198 109.9204 112.5785 111.1928 106.9186 107.4221 108.5882 110.7536 112.3078 110.2833 108.2488 107.6904 107.3828 104.3863 132.2957 123.318 110.8258 130.0096 119.1647 116.7449 121.8592 121.3958 118.5003 121.0498 120.45 121.2569 119.3173 119.4258 121.0153 119.4226 119.5622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 26 26 6 6 26 26 10 10 6 6 7 7 7 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 1 1 11 11 1 1 10 10 2 2 9 9 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 9 9 9 9 6 6 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 2 5 10 11 10 11 1 5 9 12 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 18 19 6 18 19 6 18 19 1 2 1 2 1 2 2 12 2 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 0.013 179.9931 179.9144 -0.1055 -0.0089 179.9828 -179.9117 0.08 -0.0108 -179.9896 0.0045 -179.993 -58.6571 178.8654 63.4688 63.788 -58.6895 -174.0861 -176.812 60.7105 -54.6861 -169.4742 71.4531 -50.6531 66.4702 -52.6024 -174.7087 -51.8174 -170.8901 67.0037 54.2093 -66.9511 173.3195 176.7182 55.5578 -64.1716 -64.8542 173.9854 54.256 178.8101 -59.5067 59.5351 -59.0325 62.6507 -178.3075 56.8598 178.543 -62.4152 90.0192 -90.0031 -32.7956 147.1821 -148.4363 31.5415 0.0029 -179.9993 -179.9897 0.0081 -179.9975 -0.001 -0.0072 179.9893 179.996 -0.0098 -0.0013 179.9929 -0.0003 179.9952 -179.9968 -0.0014 -0.0059 -179.9933 179.9999 0.0125 0.0068 179.9942 -179.9887 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6135 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00181 0.00296 0.00336 0.00360 0.01563 0.01766 0.02044 0.02066 0.02076 0.02106 0.02115 0.02119 0.02124 0.02134 0.02173 0.03280 0.03345 0.03450 0.04107 0.04739 0.04816 0.04949 0.05408 0.05447 0.05493 0.05537 0.05547 0.08286 0.09073 0.12455 0.12766 0.14022 0.15974 0.15990 0.16000 0.16000 0.16003 0.16005 0.16017 0.16018 0.16067 0.16238 0.17413 0.17648 0.21880 0.21983 0.22248 0.22639 0.22903 0.24287 0.25007 0.27511 0.28133 0.29484 0.29763 0.30256 0.33085 0.33866 0.33930 0.33979 0.34133 0.34169 0.34205 0.34239 0.34285 0.34337 0.34413 0.34570 0.35145 0.35182 0.35367 0.35549 0.39453 0.41723 0.44235 0.44971 0.45569 0.45753 0.45916 0.47609 0.50213 0.52035 0.64873 RFO step: Lambda=-5.95002967D-08. 1 2 0.00108281 0.00000059 0.00000049 0.00000038 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 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 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 2.66040 2.65200 1.92434 2.54181 2.67705 2.93915 2.92546 2.92600 2.09944 2.94203 2.09771 2.09323 2.83716 2.09373 2.08300 2.08958 2.08986 2.09001 2.09154 2.09037 2.08956 2.71823 2.66346 2.67001 2.66926 2.06983 2.66636 2.06785 2.69405 2.07058 2.07023 1.88379 2.19311 2.20629 1.84002 1.96129 1.96227 1.84881 1.93800 1.87380 1.87294 2.00561 1.89424 1.90562 1.90854 1.88540 1.85898 1.96694 1.91732 1.91856 1.91868 1.86306 1.87649 1.95252 2.13595 2.19459 1.93214 1.94513 1.94311 1.87398 1.88408 1.88261 1.94383 1.94643 1.93274 1.88543 1.88094 1.87147 1.82387 2.32105 2.13826 1.92458 2.26735 2.09125 2.03716 2.13503 2.11100 2.06026 2.09868 2.12425 2.12065 2.08174 2.08080 2.11879 2.08610 2.07830 -0.00004 -3.12549 -3.14097 0.01677 -0.00014 -3.13949 3.14078 0.00144 0.00021 3.12500 -0.00030 3.14010 -1.06163 3.07909 1.05936 1.14012 -1.00235 -3.02208 -3.10261 1.03811 -0.98162 -3.01190 1.18680 -0.91602 1.05647 -1.02801 -3.13083 -0.98591 -3.07039 1.10997 0.93246 -1.17534 3.02527 -3.13645 1.03893 -1.04364 -1.09354 3.08183 0.99926 3.14001 -0.99729 1.06420 -1.00840 1.13748 -3.08421 1.00806 -3.12924 -1.06775 1.22623 -1.89690 -0.91889 2.24116 -2.94910 0.21096 0.00028 -3.14027 3.13992 -0.00062 3.13973 -0.00232 0.00072 -3.14133 -3.14012 0.00159 0.00019 -3.14128 -0.00042 3.14112 -3.14156 -0.00001 0.00010 -3.14134 3.14157 0.00013 0.00002 3.14146 -3.14153 -0.00008 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00005 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 0.00017 -0.00004 -0.00002 -0.00009 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00016 0.00014 0.00004 0.00002 -0.00006 -0.00001 0.00006 0.00002 -0.00003 0.00005 0.00005 0.00004 -0.00012 -0.00006 0.00004 -0.00007 -0.00002 -0.00011 0.00008 0.00014 -0.00002 -0.00008 0.00010 -0.00003 -0.00004 0.00011 -0.00001 -0.00005 0.00003 -0.00004 -0.00006 0.00010 -0.00005 -0.00002 0.00007 -0.00003 0.00006 0.00003 -0.00009 -0.00005 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0.00001 0.00000 0.00000 -0.00017 0.00017 -0.00007 -0.00005 0.00009 -0.00002 0.00003 0.00004 -0.00009 0.00003 0.00012 -0.00006 0.00007 -0.00013 -0.00003 0.00007 -0.00001 -0.00002 0.00005 -0.00022 0.00014 0.00003 -0.00010 0.00007 0.00010 -0.00004 0.00004 0.00001 -0.00005 -0.00006 0.00006 -0.00002 -0.00001 0.00008 -0.00004 -0.00008 0.00000 0.00008 -0.00009 0.00004 -0.00011 0.00007 0.00002 0.00000 -0.00002 -0.00001 -0.00011 0.00012 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00021 -0.00104 -0.00078 0.00009 0.00018 0.00109 0.00119 -0.00003 -0.00029 0.00009 -0.00001 -0.00012 -0.00032 -0.00032 -0.00005 -0.00026 -0.00025 -0.00013 -0.00033 -0.00033 -0.00007 -0.00012 -0.00004 -0.00017 -0.00022 -0.00014 -0.00010 -0.00015 -0.00006 0.00010 -0.00003 0.00008 0.00012 -0.00001 0.00011 0.00012 0.00000 0.00011 -0.00142 -0.00133 -0.00118 -0.00120 -0.00110 -0.00095 -0.00127 -0.00117 -0.00102 -0.00157 -0.00128 -0.00163 -0.00134 -0.00170 -0.00141 -0.00011 -0.00002 -0.00019 -0.00011 -0.00002 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0.00011 -0.00001 -0.00010 0.00022 0.00010 0.00001 0.00007 -0.00005 -0.00014 0.00002 -0.00002 0.00006 -0.00007 -0.00011 -0.00003 0.00000 -0.00004 0.00004 0.00078 0.00066 0.00077 0.00083 0.00070 0.00082 0.00087 0.00075 0.00087 -0.00129 -0.00114 -0.00110 -0.00105 -0.00091 -0.00087 -0.00117 -0.00102 -0.00098 0.00019 0.00037 0.00014 0.00031 -0.00002 0.00015 -0.00012 0.00010 -0.00035 -0.00013 -0.00014 -0.00026 0.00016 0.00005 0.00030 0.00030 0.00003 0.00003 -0.00010 -0.00008 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 2.66042 2.65176 1.92433 2.54188 2.67701 2.93915 2.92541 2.92599 2.09945 2.94229 2.09769 2.09320 2.83697 2.09370 2.08296 2.08955 2.08987 2.09000 2.09151 2.09036 2.08954 2.71817 2.66353 2.67003 2.66921 2.06983 2.66631 2.06785 2.69408 2.07058 2.07022 1.88382 2.19277 2.20660 1.83999 1.96125 1.96230 1.84878 1.93808 1.87386 1.87282 2.00569 1.89441 1.90560 1.90850 1.88521 1.85899 1.96695 1.91728 1.91843 1.91881 1.86299 1.87661 1.95247 2.13595 2.19463 1.93220 1.94519 1.94314 1.87394 1.88407 1.88250 1.94382 1.94651 1.93268 1.88549 1.88097 1.87137 1.82393 2.32117 2.13808 1.92457 2.26720 2.09142 2.03721 2.13504 2.11093 2.06023 2.09853 2.12443 2.12072 2.08167 2.08080 2.11871 2.08619 2.07829 0.00014 -3.12516 3.14118 0.01589 -0.00017 -3.13925 -3.14121 0.00290 -0.00003 3.12460 -0.00008 3.14008 -1.06152 3.07908 1.05925 1.14034 -1.00225 -3.02207 -3.10253 1.03807 -0.98176 -3.01189 1.18678 -0.91596 1.05640 -1.02812 -3.13086 -0.98591 -3.07043 1.11001 0.93324 -1.17469 3.02604 -3.13562 1.03963 -1.04282 -1.09267 3.08258 1.00012 3.13872 -0.99843 1.06310 -1.00946 1.13658 -3.08508 1.00689 -3.13026 -1.06873 1.22643 -1.89653 -0.91875 2.24148 -2.94912 0.21111 0.00016 -3.14017 3.13957 -0.00075 3.13959 -0.00258 0.00088 -3.14129 -3.13983 0.00189 0.00022 -3.14125 -0.00052 3.14104 -3.14154 0.00002 0.00013 -3.14132 -3.14158 0.00015 0.00002 3.14148 -3.14154 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.004756 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374773e-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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 6 9 26 6 10 4 7 8 15 5 16 17 6 18 19 20 21 22 23 24 25 10 11 12 13 27 14 28 14 29 30 1.4078 1.4034 1.0183 1.3451 1.4166 1.5553 1.5481 1.5484 1.111 1.5569 1.1101 1.1077 1.5014 1.108 1.1023 1.1058 1.1059 1.106 1.1068 1.1062 1.1057 1.4384 1.4094 1.4129 1.4125 1.0953 1.411 1.0943 1.4256 1.0957 1.0955 -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 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 6 6 9 6 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 1 1 2 3 3 3 20 20 21 3 3 3 23 23 24 1 1 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 26 26 10 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 2 5 5 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 9 12 12 13 27 27 14 28 28 14 29 29 13 30 30 107.9333 125.6558 126.4109 105.4253 112.3735 112.4298 105.9288 111.0391 107.3609 107.3118 114.9133 108.532 109.184 109.3514 108.0256 106.5116 112.6976 109.8541 109.9256 109.9323 106.7456 107.5149 111.871 122.3808 125.741 110.7033 111.4478 111.3323 107.371 107.9499 107.8656 111.3733 111.5224 110.7376 108.0272 107.7702 107.2273 104.5 132.9864 122.5135 110.2703 129.9097 119.8199 116.7206 122.328 120.9514 118.044 120.2455 121.7105 121.5043 119.2747 119.221 121.3977 119.5245 119.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 26 26 6 6 26 26 10 10 6 6 7 7 7 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 1 1 11 11 1 1 10 10 2 2 9 9 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 9 9 9 9 6 6 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 2 5 10 11 10 11 1 5 9 12 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 6 18 19 6 18 19 6 18 19 1 2 1 2 1 2 2 12 2 12 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -0.0024 -179.0771 180.0354 0.9606 -0.0083 -179.8794 -180.0464 0.0824 0.0121 179.0494 -0.0175 179.9146 -60.827 176.4187 60.6966 65.324 -57.4303 -173.1524 -177.7662 59.4795 -56.2426 -172.5694 67.9987 -52.484 60.5311 -58.9009 -179.3836 -56.4885 -175.9205 63.5968 53.4262 -67.3423 173.335 -179.7051 59.5264 -59.7964 -62.6555 176.576 57.2533 179.9093 -57.1405 60.9743 -57.7773 65.1729 -176.7122 57.7576 -179.2922 -61.1773 70.2578 -108.6843 -52.6486 128.4093 -168.9707 12.0872 0.016 -179.924 179.9042 -0.0358 179.8935 -0.133 0.0414 -179.985 -179.9158 0.091 0.0108 -179.9824 -0.024 179.9732 -179.998 -0.0008 0.0058 -179.9856 -180.0011 0.0075 0.001 179.9925 -179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222593 0.000000 4.687931 4.716723 0.000000 3.306948 3.332110 1.540017 0.000000 2.477521 2.494189 2.569007 1.533513 0.000000 1.349470 1.293944 3.900114 2.513594 1.509176 0.000000 5.443189 4.944102 1.530820 2.512626 3.010849 4.387319 0.000000 4.989459 5.551764 1.529328 2.551198 3.113010 4.494723 2.502139 0.000000 1.371327 2.279035 5.874693 4.403011 3.618900 2.180557 6.538673 6.317538 0.000000 2.183504 1.376000 5.852040 4.374619 3.581057 2.101982 6.248383 6.569422 1.392269 0.000000 2.530363 3.608879 7.127347 5.663527 4.949123 3.559293 7.886532 7.462510 1.395310 2.453454 0.000000 3.517752 2.520619 7.131399 5.655018 4.927609 3.484441 7.435213 7.936804 2.412302 1.405054 2.844058 0.000000 3.716413 4.150692 8.188658 6.678904 5.971418 4.488015 8.833634 8.670914 2.379078 2.790845 1.398757 2.434696 0.000000 4.094058 3.737589 8.192620 6.677582 5.964933 4.461341 8.641545 8.877527 2.751848 2.411124 2.436067 1.400510 1.396636 0.000000 5.384120 5.390355 1.097043 2.146673 3.490038 4.657202 2.149061 2.144833 6.502448 6.470928 7.703464 7.690596 8.732127 8.728733 0.000000 3.102460 3.698107 2.163592 1.097864 2.165283 2.750640 3.461669 2.777077 4.205004 4.459365 5.305463 5.745962 6.403352 6.589498 2.469341 0.000000 3.682749 3.132875 2.163807 1.098291 2.162157 2.729586 2.767680 3.486663 4.517214 4.209928 5.791736 5.332328 6.628173 6.438258 2.430116 1.754579 0.000000 2.620046 3.296876 2.831294 2.180644 1.095582 2.134409 3.386599 2.791123 3.915739 4.183238 5.117571 5.567743 6.277711 6.465303 3.829528 2.531717 3.079507 0.000000 3.290899 2.645704 2.831304 2.180301 1.095159 2.109581 2.670887 3.501802 4.251660 3.915946 5.622909 5.138283 6.508263 6.310700 3.802632 3.081167 2.526137 1.762823 0.000000 6.482643 6.037619 2.165090 3.461601 4.060903 5.468788 1.095908 2.793818 7.611037 7.342771 8.946401 8.523030 9.915887 9.733274 2.428909 4.293633 3.707630 4.308675 3.723066 0.000000 5.264110 4.773203 2.197211 2.881823 2.796521 4.199933 1.094439 2.722303 6.368224 6.083547 7.721514 7.282384 8.674455 8.488164 3.077630 3.865982 3.293783 2.997317 2.210827 1.759799 0.000000 5.561967 4.653870 2.180503 2.694814 3.235255 4.373335 1.095062 3.465203 6.491189 5.990437 7.863243 7.047839 8.671973 8.322817 2.545057 3.713097 2.500544 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AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280788 0.000000 4.680375 4.919781 0.000000 3.237260 3.549479 1.555332 0.000000 2.549502 2.534265 2.623526 1.556855 0.000000 1.407823 1.345069 3.950642 2.545928 1.501363 0.000000 5.572147 5.194720 1.548086 2.578496 3.148777 4.525825 0.000000 5.055505 5.711989 1.548372 2.579581 3.194618 4.558286 2.552470 0.000000 1.403380 2.342615 5.943108 4.434007 3.710308 2.273351 6.719921 6.434857 0.000000 2.247086 1.416633 6.033637 4.548608 3.664926 2.197659 6.496581 6.743617 1.438423 0.000000 2.579395 3.681886 7.176386 5.672460 5.060824 3.667020 8.058002 7.583064 1.409442 2.496999 0.000000 3.590509 2.563492 7.351392 5.873076 5.013760 3.585172 7.706309 8.130688 2.467113 1.412907 2.898838 0.000000 3.774214 4.216603 8.291759 6.755104 6.079895 4.599366 9.036412 8.819051 2.402509 2.818133 1.412512 2.473698 0.000000 4.161396 3.788028 8.367103 6.839241 6.061070 4.568018 8.884535 9.056072 2.791571 2.421100 2.476326 1.410977 1.425627 0.000000 5.283680 5.628043 1.110975 2.145172 3.532720 4.689940 2.158061 2.157657 6.498547 6.650328 7.650336 7.932468 8.766165 8.888902 0.000000 2.957204 3.935704 2.179169 1.110059 2.191198 2.781810 3.521603 2.789085 4.197217 4.645201 5.262428 5.990739 6.457968 6.763184 2.450425 0.000000 3.549364 3.414206 2.185927 1.107688 2.172105 2.759790 2.823267 3.523751 4.498173 4.398652 5.728853 5.589874 6.659769 6.601787 2.437384 1.777113 0.000000 2.815780 3.284921 2.860071 2.196137 1.107954 2.148445 3.489128 2.848633 4.086510 4.266607 5.338152 5.635404 6.458572 6.581943 3.856323 2.561414 3.093602 0.000000 3.407496 2.614680 2.888129 2.192827 1.102276 2.103031 2.825936 3.606772 4.361646 3.964160 5.761860 5.172503 6.620980 6.377522 3.855006 3.103148 2.511530 1.782600 0.000000 6.601515 6.298209 2.197637 3.534808 4.191644 5.604916 1.105756 2.812830 7.788481 7.600210 9.110146 8.811435 10.118844 9.988150 2.477572 4.352450 3.794915 4.390129 3.880690 0.000000 5.448858 4.900560 2.207178 2.914325 2.902345 4.302332 1.105909 2.811238 6.569233 6.260354 7.944145 7.451073 8.886476 8.674161 3.094799 3.914434 3.297885 3.089999 2.330928 1.782112 0.000000 5.706349 5.006235 2.205780 2.790924 3.416043 4.572097 1.105987 3.522604 6.701895 6.309800 8.046658 7.405213 8.904883 8.627128 2.534032 3.796957 2.585355 4.042780 2.960693 1.788769 1.787934 0.000000 4.823628 5.907685 2.207162 2.800222 3.501150 4.640579 3.523627 1.106795 6.216387 6.753361 7.223716 8.160230 8.535527 8.941219 2.528242 2.552968 3.789126 3.076906 4.181488 3.829102 3.834251 4.383330 0.000000 4.896362 5.453888 2.208572 2.911427 2.948359 4.330865 2.817522 1.106175 6.261332 6.516119 7.440116 7.893748 8.651050 8.846825 3.095667 3.246536 3.926239 2.313845 3.251773 3.176419 2.623911 3.834590 1.790640 0.000000 6.160185 6.739758 2.198318 3.536579 4.224134 5.630152 2.807508 1.105745 7.537570 7.816663 8.682798 9.193105 9.920763 10.144587 2.482521 3.772076 4.356334 3.882616 4.490869 2.614895 3.159002 3.828269 1.787371 1.780673 0.000000 1.018314 3.251277 4.573646 3.272388 2.839882 2.165703 5.678195 4.704445 2.168632 3.240494 2.976340 4.538982 4.328706 4.951535 5.113030 2.708342 3.792974 2.826561 3.858146 6.626467 5.626434 5.959250 4.274305 4.604187 5.792275 0.000000 2.953764 4.541345 7.420320 5.982487 5.501590 4.256296 8.459361 7.667192 2.199394 3.498117 1.095306 3.994108 2.187762 3.470757 7.835363 5.392291 6.155840 5.634528 6.333823 9.464408 8.396977 8.545104 7.159849 7.566922 8.746520 2.976200 0.000000 4.425572 2.876449 7.699955 6.298607 5.410253 4.118165 7.846877 8.581125 3.462589 2.179736 3.993085 1.094259 3.472702 2.193483 8.298630 6.579698 5.912918 6.107095 5.350728 8.937937 7.545454 7.441783 8.735699 8.319745 9.603280 5.419412 5.088363 0.000000 4.715881 5.311670 9.265447 7.732941 7.109337 5.646492 10.072753 9.742920 3.401743 3.913544 2.170115 3.454662 1.095705 2.181312 9.698953 7.351282 7.648359 7.438158 7.691294 11.146370 9.943722 9.952924 9.385002 9.591776 10.842516 5.140048 2.511690 4.365457 0.000000 5.255209 4.713783 9.383938 7.861921 7.081892 5.602411 9.834499 10.116805 3.886809 3.417612 3.455794 2.171290 2.179596 1.095520 9.893144 7.817169 7.560626 7.625660 7.323469 10.939163 9.611150 9.516339 10.024573 9.899941 11.199673 6.044264 4.359187 2.526116 2.492948 0.000000 2.2457034 0.2744637 0.2533147 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6107 LenP2D= 20422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.285289657415 -575.356568221380 -0.071278563964 -575.549134021018 -0.192565799638 -575.559589978764 -0.010455957746 -575.595812420535 -0.036222441772 -575.596959478399 -0.001147057864 -575.597097545202 -0.000138066803 -575.597114940467 -0.000017395265 -575.597342535386 -0.000227594919 -575.597342635771 -0.000000100385 -575.597342836636 -0.000000200866 -575.597342895422 -0.000000058786 -575.597342907812 -0.000000012390 -575.597342908517 -0.000000000705 -575.597342908572 -0.000000000055 -575.597342908568 0.000000000003 -575.597342909 16 5.736743070707e+02 -3.023228708588e+03 1.031007856256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20241307e-01 1.35241044e+00 1.31515235e-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 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 -0.005541809 0.039009549 0.000367704 -0.005086322 -0.047887696 0.001424414 -0.005612385 -0.003227673 -0.008696684 0.004730511 0.001988129 0.003750683 -0.013633907 -0.004283238 0.000064806 0.082097587 0.008876787 -0.014809715 0.008738749 -0.004298037 0.004364803 0.002760051 0.004012851 0.004164687 -0.021429220 0.028742876 0.002872047 -0.035229934 -0.031399015 0.006306092 -0.001728749 0.005489203 0.000059317 -0.002686696 -0.006663568 0.000447757 -0.006259561 0.017303642 0.000474143 -0.001705836 -0.016572551 0.000535288 0.002557029 -0.000348970 0.007104889 -0.002736518 0.006636347 0.003566988 -0.002468925 -0.005288566 0.001504132 0.002811583 0.006086859 -0.003394233 0.001647602 -0.004253514 -0.001015154 0.007245086 -0.001586541 -0.000718129 -0.002736088 0.000670761 -0.005781233 -0.002935530 -0.006390682 0.001636143 -0.001932493 0.007489661 0.002635878 -0.002421225 -0.000359353 -0.006586733 0.006731657 0.000962221 -0.000798783 0.003510846 0.003392178 -0.000748008 -0.000729177 0.007761058 -0.000028945 0.001901251 -0.006216071 -0.000086844 -0.004896558 0.003191362 0.000622708 -0.004961019 -0.002838010 0.000761983 0.082097587 0.013513096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.612342861359 -575.612537956784 -0.000195095426 -575.612537772246 0.000000184538 -575.612538695087 -0.000000922841 -575.612585650104 -0.000046955017 -575.612585705974 -0.000000055870 -575.612585778771 -0.000000072797 -575.612585856553 -0.000000077782 -575.612585864203 -0.000000007650 -575.612585864379 -0.000000000176 -575.612585864395 -0.000000000017 -575.612585864396 0.000000000000 -575.612585864 12 5.726080186499e+02 -2.990457749194e+03 1.015286444497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -14.048434 -13.980194 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15915 0.83108 0.82762 0.74172 0.97992 0.99696 1.14358 0.13532 0.18658 0.45422 1.15982 0.83024 0.88956 0.76488 0.90929 1.09969 0.89719 -0.04713 0.26588 0.29313 1.17436 0.81419 0.72477 0.55561 0.85256 0.85086 0.89445 0.05121 0.00214 0.10311 1.17434 0.81420 0.72592 0.62918 0.86128 0.91762 0.86197 0.07280 0.21627 0.12713 1.17421 0.81415 0.71957 0.67806 0.85130 0.95033 0.89284 0.10066 0.23081 0.12218 1.17445 0.81400 0.77538 0.32413 0.92373 0.80217 0.80283 -0.11495 0.13110 0.20239 1.17426 0.81435 0.72494 0.69616 0.91169 0.87888 0.91172 0.21843 0.15458 0.22530 1.17427 0.81434 0.72516 0.69339 0.91261 0.88618 0.90142 0.22772 0.17506 0.20447 1.17432 0.81399 0.76078 0.29059 0.83564 0.92427 0.83810 -0.09916 -0.02598 0.19486 1.17434 0.81396 0.76197 0.39400 0.88940 0.88719 0.82220 -0.06603 0.08833 0.21990 1.17433 0.81415 0.74475 0.54026 0.89889 0.92977 0.80216 0.03888 0.18305 0.25388 1.17438 0.81407 0.75145 0.55827 0.90537 0.94171 0.76811 0.02723 0.18148 0.23155 1.17442 0.81417 0.75448 0.52328 0.91917 0.90843 0.77285 0.08951 0.01147 0.24837 1.17440 0.81418 0.75290 0.52306 0.92635 0.90302 0.77676 0.12309 -0.00449 0.24568 0.51719 0.27688 0.51553 0.29922 0.51325 0.25651 0.51143 0.26724 0.51012 0.23139 0.51098 0.27632 0.51192 0.27222 0.51082 0.26992 0.51155 0.28031 0.51192 0.27430 0.51078 0.27121 0.49156 0.20532 0.51476 0.25556 0.51323 0.23954 0.51600 0.26213 0.51597 0.26038 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 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 -0.456155 -0.062560 -0.023275 -0.400718 -0.534110 0.164762 -0.710324 -0.714630 0.292596 0.014741 -0.380119 -0.353629 -0.216144 -0.234953 0.205927 0.185253 0.230238 0.221325 0.258494 0.212697 0.215861 0.219252 0.208136 0.213780 0.218009 0.303124 0.229679 0.247230 0.221868 0.223644 0.00000 7.20625015e-01 1.31152859e+00 2.67335670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8316 3.3336 0.6795 3.8639 -75.9310 -80.6811 -88.4318 0.0153 -0.9809 0.0126 5.7503 1.0002 -6.7505 0.0153 -0.9809 0.0126 -60.0769 14.4730 2.9196 -28.1594 -6.6541 10.7442 -0.9675 -0.6491 6.0324 -3.9440 -4844.4190 -584.6169 -215.9279 -2.3855 -7.5300 -9.1737 -19.2530 18.0662 -29.8135 -929.0569 -939.9220 -146.2926 11.0125 4.7199 -6.7691 0 -575.6125859 5.18E-9 2.794E-5 4.2751873,0.7436499,-5.0188372,0.0113786,-0.7292537,0.0093977 C01 [X(C12H16N2)] 0.720625 1.3115286 0.2673357 @ -0.000116230 0.000017211 -0.000068856 -0.000036048 -0.000008091 -0.000031656 0.000013029 -0.000023620 -0.000003792 0.000034743 0.000022464 0.000044653 -0.000058019 0.000010306 -0.000059425 0.000066634 -0.000026997 0.000002924 -0.000002878 0.000018622 0.000013461 -0.000011982 0.000005427 0.000009084 0.000135059 0.000005778 0.000020300 -0.000005358 0.000018367 0.000040012 -0.000047745 -0.000006759 -0.000022828 -0.000033769 -0.000005993 -0.000001980 0.000024211 0.000021863 0.000001340 0.000003261 -0.000026193 -0.000011159 -0.000002286 0.000011215 0.000004217 -0.000007595 -0.000013496 -0.000007409 -0.000003468 0.000003595 -0.000005978 0.000000272 0.000006762 0.000016539 -0.000015563 0.000004381 0.000028314 -0.000003892 -0.000008335 0.000000036 -0.000003673 -0.000009001 0.000001003 0.000003517 -0.000004216 -0.000001006 0.000007186 -0.000001352 0.000003602 0.000013180 -0.000003801 0.000000781 -0.000004276 -0.000004843 -0.000000594 0.000034231 -0.000014648 0.000034836 -0.000001031 0.000000587 -0.000001595 0.000016791 -0.000000219 0.000001464 0.000001747 0.000003810 -0.000004740 -0.000000049 0.000007176 -0.000001550 172.1418 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000135857 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4941.inp" -scrdir="/scratch/" chk=000135857-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135857 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 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 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 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 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| 0.000184 0.000047 0.096089 0.031523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.9506735855 172 400 172 51 51 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 30 30 30 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 0 172.1418 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280788 0.000000 4.680375 4.919781 0.000000 3.237260 3.549480 1.555332 0.000000 2.549502 2.534265 2.623526 1.556856 0.000000 1.407823 1.345070 3.950642 2.545928 1.501362 0.000000 5.572147 5.194720 1.548086 2.578496 3.148777 4.525825 0.000000 5.055506 5.711989 1.548372 2.579581 3.194618 4.558286 2.552471 0.000000 1.403380 2.342615 5.943108 4.434008 3.710308 2.273351 6.719921 6.434858 0.000000 2.247086 1.416633 6.033636 4.548607 3.664926 2.197659 6.496581 6.743617 1.438423 0.000000 2.579396 3.681887 7.176386 5.672460 5.060824 3.667021 8.058003 7.583065 1.409442 2.496999 0.000000 3.590509 2.563492 7.351392 5.873076 5.013761 3.585172 7.706309 8.130688 2.467114 1.412907 2.898839 0.000000 3.774214 4.216603 8.291759 6.755104 6.079895 4.599367 9.036412 8.819051 2.402510 2.818134 1.412512 2.473699 0.000000 4.161396 3.788029 8.367103 6.839241 6.061070 4.568018 8.884536 9.056072 2.791571 2.421100 2.476325 1.410978 1.425627 0.000000 5.283680 5.628042 1.110974 2.145171 3.532720 4.689940 2.158061 2.157657 6.498547 6.650328 7.650337 7.932468 8.766165 8.888902 0.000000 2.957204 3.935704 2.179169 1.110060 2.191198 2.781810 3.521604 2.789085 4.197217 4.645200 5.262428 5.990739 6.457968 6.763183 2.450425 0.000000 3.549364 3.414206 2.185927 1.107688 2.172106 2.759790 2.823266 3.523751 4.498173 4.398651 5.728854 5.589874 6.659770 6.601787 2.437383 1.777113 0.000000 2.815779 3.284921 2.860071 2.196136 1.107953 2.148445 3.489128 2.848633 4.086510 4.266607 5.338152 5.635404 6.458572 6.581943 3.856322 2.561413 3.093602 0.000000 3.407496 2.614679 2.888130 2.192827 1.102276 2.103030 2.825936 3.606773 4.361645 3.964160 5.761860 5.172503 6.620980 6.377522 3.855006 3.103148 2.511530 1.782600 0.000000 6.601514 6.298209 2.197637 3.534807 4.191643 5.604915 1.105755 2.812829 7.788481 7.600209 9.110146 8.811434 10.118844 9.988149 2.477571 4.352450 3.794914 4.390128 3.880690 0.000000 5.448858 4.900560 2.207178 2.914326 2.902345 4.302332 1.105909 2.811239 6.569233 6.260354 7.944145 7.451073 8.886477 8.674162 3.094799 3.914435 3.297885 3.089999 2.330928 1.782112 0.000000 5.706349 5.006234 2.205779 2.790923 3.416043 4.572096 1.105986 3.522604 6.701894 6.309799 8.046658 7.405213 8.904883 8.627128 2.534032 3.796957 2.585355 4.042779 2.960693 1.788769 1.787934 0.000000 4.823627 5.907685 2.207162 2.800222 3.501150 4.640579 3.523627 1.106794 6.216387 6.753361 7.223717 8.160230 8.535527 8.941218 2.528242 2.552968 3.789125 3.076906 4.181488 3.829102 3.834251 4.383329 0.000000 4.896362 5.453888 2.208572 2.911426 2.948359 4.330865 2.817522 1.106176 6.261332 6.516119 7.440116 7.893748 8.651050 8.846825 3.095667 3.246536 3.926239 2.313844 3.251773 3.176419 2.623911 3.834589 1.790639 0.000000 6.160185 6.739758 2.198318 3.536579 4.224134 5.630152 2.807509 1.105745 7.537571 7.816663 8.682799 9.193106 9.920763 10.144587 2.482520 3.772076 4.356333 3.882616 4.490870 2.614895 3.159002 3.828268 1.787371 1.780673 0.000000 1.018314 3.251277 4.573646 3.272388 2.839881 2.165703 5.678196 4.704445 2.168632 3.240494 2.976341 4.538983 4.328706 4.951535 5.113030 2.708342 3.792975 2.826561 3.858145 6.626466 5.626434 5.959249 4.274305 4.604186 5.792276 0.000000 2.953765 4.541346 7.420320 5.982488 5.501591 4.256297 8.459362 7.667193 2.199395 3.498118 1.095307 3.994109 2.187762 3.470757 7.835364 5.392291 6.155841 5.634528 6.333823 9.464408 8.396978 8.545104 7.159850 7.566922 8.746520 2.976201 0.000000 4.425572 2.876449 7.699955 6.298608 5.410253 4.118165 7.846876 8.581125 3.462589 2.179737 3.993085 1.094258 3.472702 2.193484 8.298630 6.579698 5.912918 6.107094 5.350727 8.937936 7.545453 7.441783 8.735698 8.319744 9.603279 5.419412 5.088364 0.000000 4.715882 5.311670 9.265447 7.732941 7.109338 5.646493 10.072754 9.742920 3.401743 3.913545 2.170114 3.454663 1.095705 2.181312 9.698953 7.351282 7.648360 7.438158 7.691294 11.146370 9.943722 9.952924 9.385002 9.591776 10.842517 5.140048 2.511690 4.365458 0.000000 5.255209 4.713784 9.383938 7.861922 7.081893 5.602411 9.834499 10.116806 3.886809 3.417612 3.455794 2.171291 2.179596 1.095520 9.893144 7.817169 7.560627 7.625660 7.323469 10.939163 9.611150 9.516339 10.024573 9.899941 11.199673 6.044264 4.359187 2.526117 2.492948 0.000000 C12H16N2 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 0 172.1418 AuxInfo=1/0/N:7,8,13,14,11,12,4,5,3,9,10,6,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.2/rA:30NN2CCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s2s5;s3;s3;s1;s2s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2457032 0.2744637 0.2533147 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= 6786 NPrTT= 34272 LenC2= 6107 LenP2D= 20422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.320905985074 -575.370929951516 -0.050023966442 -575.549393449916 -0.178463498400 -575.550969858552 -0.001576408636 -575.608619156099 -0.057649297547 -575.612192382963 -0.003573226863 -575.612519132013 -0.000326749050 -575.612563147169 -0.000044015156 -575.612565458092 -0.000002310923 -575.612603040625 -0.000037582533 -575.612603202799 -0.000000162174 -575.612603206555 -0.000000003756 -575.612603284104 -0.000000077549 -575.612603294177 -0.000000010073 -575.612603294603 -0.000000000426 -575.612603294607 -0.000000000004 -575.612603294616 -0.000000000010 -575.612603295 17 5.726079813349e+02 -2.990457712137e+03 1.015286453922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282512. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 3.63D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 9.45D+01 1.71D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 4.88D-01 9.38D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 1.35D-04 1.14D-03. 47 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 9.79D-09 9.83D-06. 7 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 9.31D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 4.76D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.602 1.419 135.122 -9.467 1.838 83.328 344.821 6.744 278.972 -24.722 7.228 135.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.500S 2017-07-11T04:02:39.000+02:00 -14.04843 -13.98019 -9.96547 -9.94111 -9.92084 -9.90889 -9.90786 -9.90743 -9.90223 -9.90059 -9.89873 -9.89765 -9.88625 -9.88241 -0.92998 -0.79979 -0.76548 -0.73941 -0.69526 -0.66944 -0.64793 -0.61551 -0.59208 -0.56563 -0.53885 -0.53376 -0.49478 -0.48308 -0.45117 -0.42794 -0.40745 -0.39842 -0.39501 -0.39085 -0.38422 -0.38110 -0.35660 -0.35014 -0.34017 -0.33210 -0.31917 -0.30935 -0.30756 -0.29672 -0.28479 -0.28371 -0.27826 -0.26443 -0.21178 -0.20124 -0.19611 -0.04539 -0.01296 0.01353 0.04636 0.07953 0.08943 0.10056 0.10504 0.11606 0.12027 0.12619 0.13468 0.13642 0.14096 0.14577 0.15115 0.15419 0.15974 0.16656 0.18147 0.18423 0.19393 0.19907 0.20366 0.20953 0.21214 0.22444 0.22870 0.23890 0.25492 0.26682 0.27472 0.28160 0.28780 0.29897 0.30355 0.31019 0.32458 0.33113 0.33626 0.33860 0.34421 0.35245 0.35603 0.36689 0.37601 0.38086 0.38913 0.39643 0.40496 0.40692 0.41078 0.42067 0.42647 0.44001 0.44406 0.46675 0.47055 0.47275 0.48564 0.49488 0.50691 0.52377 0.55677 0.56281 0.60652 0.61311 0.61965 0.62696 0.63614 0.65684 0.67510 0.68610 0.70806 0.73983 0.79537 0.82610 0.88404 0.90708 0.91656 0.92304 0.94703 0.95357 0.95513 0.97468 0.99653 1.01815 1.03287 1.04476 1.06332 1.07144 1.10576 1.12430 1.13236 1.14859 1.16565 1.17066 1.19852 1.21482 1.27121 1.28895 1.30333 1.33935 1.43775 1.45315 1.46294 1.50693 22.34185 22.45567 22.53071 22.54887 22.57777 22.62550 22.63542 22.64389 22.66481 22.67279 22.69203 22.77680 31.49590 31.57607 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 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 -0.456151 -0.062532 -0.023038 -0.401104 -0.534026 0.164793 -0.710407 -0.714616 0.292645 0.014715 -0.380196 -0.353661 -0.216145 -0.234941 0.205905 0.185322 0.230309 0.221311 0.258499 0.212693 0.215874 0.219275 0.208128 0.213763 0.217997 0.303120 0.229701 0.247244 0.221874 0.223649 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 N N C C C C C C C C C C C C -0.153032 -0.062532 0.182867 0.014527 -0.054216 0.164793 -0.062565 -0.074728 0.292645 0.014715 -0.150494 -0.106416 0.005729 -0.011292 0.00000 7.24855977e-01 1.33137053e+00 1.14134125e-01 2.11601770e+02 1.41867754e+00 1.35122144e+02 -9.46663410e+00 1.83827143e+00 8.33276839e+01 -15.3410 -7.7217 -0.0005 -0.0005 0.0001 8.2053 11.0662 26.5106 59.2580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5995 25.8119 59.1839 98.7836 170.4097 184.4183 220.7062 239.6658 251.4589 254.6810 343.2699 355.7080 367.4197 435.8638 467.3537 481.9410 546.5362 581.2959 590.8773 612.9349 668.5055 719.2389 752.9494 755.6319 770.8171 795.9963 828.3384 856.2614 876.8099 909.7236 934.9392 942.5911 950.1088 962.0339 974.9822 975.5556 996.0193 1009.0805 1095.3184 1109.8493 1118.6009 1158.7976 1188.1792 1192.1752 1205.1968 1223.9713 1257.3555 1264.4476 1279.6614 1305.6608 1323.1693 1333.4272 1354.7595 1364.7903 1377.3720 1393.4180 1412.8525 1445.2399 1453.2552 1465.1306 1470.5645 1475.0371 1477.6720 1483.7783 1490.1980 1526.9883 1594.3894 1634.3771 2954.0117 2966.8473 2971.1306 2975.7836 2988.1279 3026.8307 3060.4200 3064.9071 3071.1587 3071.8924 3086.7888 3127.9895 3140.5417 3155.9910 3170.2892 3594.7939 3.0305 3.7617 4.4438 2.0515 3.2547 4.2341 1.1162 1.0512 4.4894 2.6340 3.2767 2.1105 2.6714 3.0370 3.6486 3.2425 3.9595 2.6517 1.3611 6.7225 4.5532 4.3125 1.2862 1.3377 3.6598 3.3379 4.2902 1.5037 5.3213 1.2216 1.3832 1.4780 2.3747 2.6713 1.3048 2.0652 2.2226 2.1245 1.6375 1.6187 1.7903 1.1442 1.6481 1.8874 2.6099 1.4205 2.1163 1.6441 1.3214 1.8360 1.5195 1.4953 1.3741 2.4723 1.2387 1.2187 2.8916 3.6505 1.0874 1.0455 1.1909 2.3902 1.1057 1.0537 1.0543 5.2947 6.9353 7.4247 1.0737 1.0384 1.0584 1.0455 1.0664 1.0975 1.0999 1.0995 1.0988 1.0994 1.0957 1.0853 1.0904 1.0956 1.0992 1.0811 0.0000 0.0015 0.0092 0.0118 0.0557 0.0848 0.0320 0.0356 0.1673 0.1007 0.2275 0.1573 0.2125 0.3399 0.4695 0.4437 0.6968 0.5279 0.2800 1.4880 1.1989 1.3144 0.4296 0.4500 1.2812 1.2461 1.7344 0.6496 2.4104 0.5957 0.7123 0.7737 1.2630 1.4567 0.7308 1.1580 1.2991 1.2746 1.1575 1.1748 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