Gaussian 09 GINC-KIMIK2133 CBGUSER 000052837 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7869.inp" -scrdir="/scratch/" chk=000052837.chk nprocshared=8 mem=31GB #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 000052837 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 8 13 5 11 12 5 30 5 6 7 9 15 10 16 9 10 17 18 19 20 21 22 23 24 14 25 26 27 28 29 1.3609 1.4269 1.3992 1.4607 1.4603 1.3021 1.023 1.4889 1.3778 1.378 1.3947 1.0859 1.3949 1.0859 1.3949 1.3949 1.0866 1.086 1.0951 1.0945 1.0946 1.095 1.0951 1.0949 1.5138 1.0973 1.0956 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 14 14 25 13 13 13 27 27 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 13 11 12 12 30 6 7 7 3 4 4 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 117.0769 123.3602 121.3961 115.1476 110.5577 118.7639 118.7458 122.4903 125.0151 120.0939 114.8893 118.7533 121.5234 119.7232 118.7538 121.4866 119.7588 120.0014 120.0068 119.9918 120.0107 119.669 120.3202 120.0 117.6465 122.3316 112.4502 110.9029 110.074 106.4948 107.8475 108.9241 112.7674 110.2649 110.1354 107.1287 107.4919 108.9183 109.0092 111.8387 109.1762 107.4355 109.777 109.5747 110.9876 110.6131 110.6305 108.7859 108.8345 106.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 30 30 6 6 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 1 1 10 10 1 1 9 9 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 13 13 13 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 9 10 14 25 26 3 4 3 4 19 20 21 19 20 21 22 23 24 22 23 24 2 4 2 3 2 3 9 15 9 15 10 16 10 16 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 27 28 29 27 28 29 27 28 29 149.9994 -30.0772 -150.6024 -31.9511 89.4828 -179.5036 -0.0033 4.2364 -176.2633 168.8644 49.743 -70.8665 -14.662 -133.7834 105.6071 175.8424 56.1438 -64.0869 -0.7071 -120.4057 119.3636 -0.057 -179.5804 -89.5482 90.0006 90.4646 -89.9865 -179.9817 0.0453 0.0049 -179.9681 179.9873 0.3149 0.0007 -179.6718 -0.0137 -179.9924 179.9598 -0.0189 0.0025 -178.3373 179.6807 1.341 179.9403 -0.0811 0.0169 179.9955 -179.9346 -1.6752 -0.0113 178.2482 -179.3969 -58.5464 59.6796 59.231 -179.9185 -61.6926 -59.8542 60.9963 179.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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= 6152 LenP2D= 20575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.18D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00330 0.00492 0.00566 0.00966 0.01289 0.01970 0.02053 0.02158 0.02160 0.02204 0.02216 0.02250 0.02272 0.02302 0.02383 0.02813 0.03081 0.03277 0.05515 0.05633 0.05749 0.05795 0.07152 0.07393 0.07404 0.07615 0.10901 0.13570 0.15122 0.15445 0.15792 0.15958 0.16002 0.16006 0.16012 0.16043 0.16092 0.16149 0.16264 0.16324 0.16682 0.17096 0.20250 0.22207 0.22509 0.23322 0.23752 0.24078 0.24330 0.24791 0.28697 0.30718 0.31690 0.33081 0.33989 0.33997 0.34129 0.34201 0.34235 0.34239 0.34253 0.34288 0.34413 0.34471 0.34784 0.35199 0.35262 0.35298 0.35567 0.35905 0.37095 0.37680 0.41277 0.42587 0.43963 0.44387 0.46251 0.46536 0.48698 0.50159 0.51964 0.55738 0.68933 RFO step: Lambda=-1.60749114D-08. 1 2 0.00026796 0.00000011 0.00000066 0.00000066 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 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 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 2.64987 2.78961 2.68195 2.79102 2.77714 2.50024 1.96559 2.83177 2.68577 2.67695 2.65235 2.06766 2.66877 2.07089 2.68195 2.68007 2.06786 2.06703 2.10096 2.07713 2.09164 2.08628 2.08652 2.10447 2.88452 2.09718 2.09695 2.08866 2.08485 2.08494 2.05898 2.12686 2.06142 1.99569 1.98415 2.08024 2.13398 2.06731 2.19111 2.04236 2.04731 2.11162 2.06107 2.11028 2.11718 2.08243 2.08301 2.01472 2.17504 2.09341 2.09344 2.12026 2.06947 2.08321 2.08420 2.11568 1.93687 1.92548 1.93432 1.88408 1.88678 1.89481 1.89991 1.92274 1.97601 1.88794 1.88186 1.89311 1.86376 1.91044 1.90980 1.94213 1.94226 1.89509 1.92205 1.93094 1.93087 1.89419 1.89440 1.89041 -3.12785 0.00676 -3.13724 -1.03294 1.04185 -2.47926 0.73911 0.17212 -2.89270 1.72497 -0.36243 -2.46161 -0.94335 -3.03075 1.15325 2.85484 0.78739 -1.33577 -0.74114 -2.80858 1.35144 0.13512 -3.08344 -2.62074 0.59114 0.58363 -2.48767 -3.10107 0.01827 -0.01984 3.09949 3.09351 -0.01204 0.01425 -3.09130 0.00895 -3.13817 -3.10976 0.02631 0.00216 -3.12518 3.10770 -0.01964 -3.14029 0.00667 0.00793 -3.12829 3.13547 -0.02063 -0.01339 3.11369 3.14157 -1.04762 1.04737 1.05766 -3.13153 -1.03654 -1.05842 1.03558 3.13056 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00008 0.00008 0.00009 0.00029 0.00035 -0.00011 -0.00005 -0.00084 -0.00085 -0.00082 -0.00046 -0.00047 -0.00043 0.00038 0.00038 0.00037 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00008 0.00013 0.00008 0.00014 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00015 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00002 -0.00007 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00008 0.00000 0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00006 -0.00009 0.00004 0.00004 0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00020 -0.00012 0.00013 0.00013 0.00014 0.00022 0.00034 -0.00014 -0.00001 -0.00016 -0.00017 -0.00018 0.00019 0.00018 0.00017 0.00039 0.00035 0.00032 0.00007 0.00003 0.00000 0.00005 -0.00008 -0.00048 -0.00036 -0.00054 -0.00041 0.00002 -0.00004 0.00007 0.00001 0.00004 -0.00003 -0.00001 -0.00008 -0.00007 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00002 0.00006 0.00008 0.00004 0.00000 -0.00003 -0.00003 -0.00007 0.00005 0.00001 0.00034 0.00034 0.00031 0.00040 0.00040 0.00037 0.00024 0.00024 0.00021 -0.00001 0.00018 0.00005 0.00003 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00011 -0.00011 -0.00010 0.00007 -0.00003 0.00001 0.00002 -0.00006 -0.00002 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00007 0.00004 0.00000 -0.00007 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00002 -0.00007 -0.00010 0.00005 0.00004 0.00010 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00025 -0.00020 0.00021 0.00021 0.00023 0.00050 0.00069 -0.00025 -0.00006 -0.00100 -0.00102 -0.00099 -0.00027 -0.00029 -0.00026 0.00076 0.00073 0.00069 0.00006 0.00003 -0.00001 0.00008 -0.00011 -0.00041 -0.00023 -0.00046 -0.00028 0.00001 -0.00004 0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00006 -0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00005 0.00005 0.00001 0.00035 0.00035 0.00033 0.00043 0.00043 0.00040 0.00024 0.00024 0.00021 2.64986 2.78980 2.68201 2.79105 2.77717 2.50021 1.96559 2.83180 2.68578 2.67690 2.65234 2.06765 2.66882 2.07089 2.68198 2.68003 2.06786 2.06703 2.10097 2.07713 2.09162 2.08628 2.08651 2.10446 2.88449 2.09715 2.09692 2.08866 2.08485 2.08493 2.05890 2.12675 2.06130 1.99559 1.98423 2.08022 2.13399 2.06733 2.19106 2.04234 2.04737 2.11160 2.06106 2.11030 2.11717 2.08249 2.08297 2.01471 2.17506 2.09339 2.09346 2.12025 2.06947 2.08322 2.08412 2.11575 1.93692 1.92548 1.93425 1.88407 1.88679 1.89482 1.89990 1.92276 1.97597 1.88796 1.88182 1.89315 1.86373 1.91038 1.90970 1.94217 1.94231 1.89518 1.92208 1.93093 1.93089 1.89418 1.89440 1.89038 -3.12810 0.00657 -3.13703 -1.03273 1.04208 -2.47875 0.73980 0.17188 -2.89275 1.72397 -0.36346 -2.46261 -0.94362 -3.03105 1.15299 2.85560 0.78813 -1.33508 -0.74107 -2.80855 1.35144 0.13520 -3.08355 -2.62115 0.59091 0.58318 -2.48795 -3.10106 0.01823 -0.01979 3.09950 3.09355 -0.01206 0.01424 -3.09136 0.00890 -3.13819 -3.10976 0.02634 0.00212 -3.12519 3.10772 -0.01959 -3.14024 0.00670 0.00793 -3.12832 3.13546 -0.02068 -0.01335 3.11370 -3.14126 -1.04727 1.04769 1.05809 -3.13110 -1.03614 -1.05817 1.03582 3.13078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001322 0.000268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.957650e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 8 13 5 11 12 5 30 5 6 7 9 15 10 16 9 10 17 18 19 20 21 22 23 24 14 25 26 27 28 29 1.4023 1.4762 1.4192 1.4769 1.4696 1.3231 1.0401 1.4985 1.4212 1.4166 1.4036 1.0942 1.4123 1.0959 1.4192 1.4182 1.0943 1.0938 1.1118 1.0992 1.1069 1.104 1.1041 1.1136 1.5264 1.1098 1.1097 1.1053 1.1033 1.1033 -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 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 8 5 5 11 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 9 6 6 8 7 7 8 2 2 2 19 19 20 2 2 2 22 22 23 1 1 1 14 14 25 13 13 13 27 27 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 13 11 12 12 30 6 7 7 3 4 4 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 117.9708 121.8599 118.1105 114.3446 113.6836 119.1893 122.268 118.4479 125.5416 117.0186 117.3021 120.9869 118.0907 120.9099 121.3057 119.3147 119.3477 115.4348 124.6204 119.9436 119.9453 121.482 118.5719 119.3593 119.416 121.2196 110.9747 110.3218 110.8285 107.9496 108.1043 108.5647 108.8568 110.1648 113.217 108.171 107.8225 108.467 106.7853 109.4604 109.4232 111.2757 111.2835 108.5805 110.1253 110.6349 110.6307 108.5293 108.5412 108.3123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 30 30 6 6 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 1 1 10 10 1 1 9 9 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 8 8 13 13 13 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 9 10 14 25 26 3 4 3 4 19 20 21 19 20 21 22 23 24 22 23 24 2 4 2 3 2 3 9 15 9 15 10 16 10 16 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 27 28 29 27 28 29 27 28 -179.2125 0.3876 -179.7506 -59.1833 59.6935 -142.0511 42.3477 9.862 -165.7393 98.8334 -20.7659 -141.0401 -54.05 -173.6493 66.0766 163.57 45.1143 -76.5339 -42.464 -160.9198 77.432 7.7418 -176.6681 -150.1573 33.87 33.4396 -142.5332 -177.678 1.0467 -1.1369 177.5879 177.2451 -0.6899 0.8164 -177.1186 0.5127 -179.804 -178.1761 1.5073 0.124 -179.0598 178.0583 -1.1255 -179.9253 0.3822 0.4545 -179.238 179.6495 -1.1818 -0.7673 178.4014 -180.0012 -60.0243 60.0098 60.5997 -179.4233 -59.3893 -60.6428 59.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422096 0.000000 6.264928 2.396633 0.000000 4.116117 2.502712 2.354550 0.000000 5.604982 1.399190 1.302073 1.488865 0.000000 3.658403 3.323173 3.184847 1.377821 2.467666 0.000000 3.658487 3.330090 3.184632 1.378011 2.467596 2.415999 0.000000 1.360918 5.091768 4.935365 2.755200 4.244065 2.416019 2.416011 0.000000 2.386670 4.576986 4.429254 2.385905 3.746558 1.394745 2.789611 1.394882 0.000000 2.386764 4.582111 4.429264 2.386167 3.746653 2.789766 1.394854 1.394915 2.415936 0.000000 6.189689 1.460711 3.731961 2.949768 2.517776 3.548334 3.561915 4.976713 4.547088 4.557745 0.000000 7.864149 1.460308 2.913879 3.855566 2.493813 4.666233 4.629008 6.523807 5.978721 5.949818 2.465582 0.000000 1.426937 7.068430 7.126447 4.932542 6.382761 4.750396 4.153634 2.378264 3.614499 2.784008 6.674221 8.499242 0.000000 2.394792 8.317492 8.496874 6.246556 7.707503 5.862314 5.593844 3.603885 4.597896 4.250202 7.784149 9.766523 1.513830 0.000000 4.534204 3.377787 3.270484 2.154519 2.688923 1.085856 3.401886 3.398129 2.150861 3.875613 3.692983 4.552290 5.702197 6.699178 0.000000 4.534754 3.391283 3.267323 2.154341 2.688115 3.401641 1.085893 3.398422 3.875488 2.151368 3.719619 4.484984 4.802749 6.278785 4.301691 0.000000 2.634940 5.381703 5.242668 3.371597 4.616706 2.150920 3.876227 2.157968 1.086629 3.402842 5.288460 6.743919 3.960845 4.631751 2.470994 4.962108 0.000000 2.669272 5.372687 5.213516 3.357140 4.595009 3.874839 2.128557 2.178416 3.415045 1.085985 5.298916 6.677219 2.538526 4.041412 4.960657 2.437929 4.321894 0.000000 7.180836 2.134149 4.524670 4.021849 3.424127 4.528485 4.645369 6.008993 5.527197 5.623396 1.095082 2.535828 7.623434 8.658265 4.518577 4.728718 6.181834 6.330012 0.000000 5.579037 2.114827 4.034262 2.795819 2.781111 2.967332 3.560102 4.434507 3.841231 4.315612 1.094521 3.282231 6.165990 7.158737 3.033825 4.015027 4.443974 5.163597 1.754367 0.000000 5.927673 2.104646 4.121223 3.064303 2.902683 3.872985 3.226532 4.782218 4.666455 4.145689 1.094638 3.093956 6.195236 7.339191 4.287392 3.199769 5.513056 4.707952 1.769806 1.781386 0.000000 8.471042 2.137562 3.990349 4.637589 3.417453 5.391968 5.335240 7.168689 6.644750 6.598883 2.524264 1.095006 9.014032 10.217918 5.262772 5.160661 7.376831 7.285796 2.127091 3.414815 3.120709 0.000000 8.196308 2.107052 2.891454 4.168892 2.777065 5.187229 4.714982 6.852950 6.467965 6.095886 3.198784 1.095142 8.758839 10.108581 5.213318 4.342092 7.323318 6.703522 3.365458 4.111086 3.537430 1.762027 0.000000 8.278364 2.105274 2.942682 4.236286 2.827571 4.827331 5.217462 6.932204 6.204577 6.512826 3.190572 1.094922 9.057673 10.298531 4.485179 5.205373 6.858352 7.328997 3.215431 3.769894 3.997631 1.765964 1.782058 0.000000 2.098805 6.552676 6.926758 4.679606 6.047584 4.673182 3.829226 2.536979 3.736692 2.605162 6.006460 7.961868 1.097252 2.119210 5.646757 4.373882 4.235688 2.318135 6.899699 5.564595 5.420875 8.377230 8.226458 8.612369 0.000000 2.064820 7.478972 7.292964 5.275784 6.686101 5.272124 4.315157 2.882134 4.226272 2.947301 7.228337 8.864668 1.095584 2.148103 6.278427 4.804886 4.671993 2.376176 8.219336 6.841354 6.683777 9.440802 8.997893 9.446311 1.791587 0.000000 3.352053 8.957192 9.240763 6.992815 8.418427 6.747512 6.203049 4.464960 5.551452 4.875101 8.348438 10.383607 2.161886 1.093662 7.626613 6.755550 5.666754 4.465875 9.184481 7.795796 7.789993 10.778825 10.678059 10.994386 2.457031 2.495892 0.000000 2.648900 8.961280 8.904129 6.742268 8.228525 6.246082 6.153172 3.997036 4.903120 4.784116 8.543773 10.414180 2.158251 1.095054 7.032069 6.885537 4.788301 4.609354 9.455218 7.883365 8.170829 10.938825 10.749234 10.872308 3.042503 2.498367 1.779490 0.000000 2.658029 8.185430 8.575770 6.262079 7.693520 5.726166 5.798517 3.733816 4.466263 4.558540 7.528711 9.637668 2.158508 1.095104 6.451837 6.568059 4.345142 4.558992 8.327694 6.798086 7.167323 10.020300 10.089815 10.134233 2.468748 3.062828 1.780071 1.759121 0.000000 7.257175 2.471314 1.023011 3.250142 1.917663 4.061829 4.065763 5.915944 5.368335 5.371466 3.926940 2.424080 8.089957 9.460027 3.992482 3.997265 6.145788 6.120508 4.517297 4.394572 4.406708 3.513098 2.267250 2.283052 7.831157 8.263682 10.183757 9.898228 9.509738 0.000000 1.8892901 0.2897686 0.2803970 -9.94768 -9.92813 -9.92270 -9.89758 -9.89735 -9.89693 -9.89482 -9.89436 -9.88533 -0.98551 -0.88068 -0.79485 -0.77765 -0.71287 -0.68161 -0.67528 -0.65417 -0.62068 -0.58457 -0.55594 -0.53572 -0.50097 -0.48500 -0.46949 -0.43533 -0.43295 -0.43159 -0.41490 -0.40027 -0.39345 -0.37765 -0.37428 -0.36779 -0.35847 -0.35095 -0.34458 -0.33596 -0.32093 -0.31349 -0.30791 -0.28149 -0.27665 -0.25728 -0.22591 -0.19644 -0.18241 -0.17377 -0.03287 -0.01749 0.00907 0.06720 0.08036 0.08354 0.09175 0.09646 0.10315 0.11287 0.11643 0.11736 0.13731 0.14098 0.15177 0.15441 0.16460 0.16654 0.17216 0.17601 0.18133 0.18545 0.19745 0.20335 0.20954 0.21449 0.21843 0.22660 0.24144 0.25298 0.26619 0.27394 0.27652 0.29039 0.29325 0.31052 0.31770 0.32099 0.32351 0.33318 0.33762 0.35393 0.35699 0.36753 0.37193 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8.288170 6.222239 6.176575 3.996724 4.881987 4.817541 8.694863 10.430695 2.175775 1.103303 7.019754 6.933216 4.725505 4.660306 9.373526 7.656098 9.045350 10.877698 10.712427 11.010827 2.533888 3.105363 1.792884 1.788669 0.000000 7.422469 2.577725 1.040143 3.333039 1.984441 3.888387 4.478960 6.063771 5.273817 5.734561 3.887057 2.478944 8.437529 9.778208 3.511564 4.613475 5.943246 6.624096 4.090199 4.335869 4.679606 3.576100 2.238068 2.414633 8.496433 8.348159 10.601457 9.898957 10.022838 0.000000 1.9528557 0.2780979 0.2545059 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= 168 168 168 168 168 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 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= 6105 LenP2D= 20283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.54D-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= 167 167 167 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.335815485685 -612.373084557928 -0.037269072244 -612.542709013647 -0.169624455718 -611.952413334374 0.590295679272 -612.564516383918 -0.612103049544 -612.625708652202 -0.061192268284 -612.626370682386 -0.000662030184 -612.626456816231 -0.000086133845 -612.626467050508 -0.000010234277 -612.626545982038 -0.000078931530 -612.626545898768 0.000000083270 -612.626546201324 -0.000000302555 -612.626546247199 -0.000000045875 -612.626546268521 -0.000000021322 -612.626546270523 -0.000000002002 -612.626546270559 -0.000000000036 -612.626546270573 -0.000000000014 -612.626546271 17 6.105138536973e+02 -3.161553945027e+03 1.071010105062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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. 2.56880498e-01 -2.02160895e+00 8.66172085e-03 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 8 7 7 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 -0.018427633 0.009716278 -0.028776397 0.002552492 -0.015389168 -0.006340794 0.004158797 0.018280222 0.006363897 0.042123913 -0.012695653 0.001317266 0.003033918 -0.007359612 -0.003472002 -0.014129926 0.003962017 -0.016384029 -0.013467884 -0.005229146 0.012441344 0.010326408 -0.000532975 0.008384144 -0.004449267 0.006734790 -0.017786402 0.006099284 -0.003628149 0.019021728 -0.012429508 -0.000088317 -0.000832895 0.000015095 0.010992930 0.003099347 -0.017907862 -0.012497486 0.011068939 -0.004535570 0.005540053 -0.007223133 0.004288750 0.001614551 -0.003313589 0.004163273 -0.000237570 0.004223363 -0.005555897 0.000866515 -0.003440170 -0.006112014 -0.000730048 0.002568813 0.005855950 0.000210370 -0.000329488 -0.006929266 -0.000151920 -0.003243150 -0.006613269 -0.007211065 0.003990018 -0.003980977 -0.004150477 -0.001680535 0.005385540 0.003916040 0.008030386 0.007535131 0.006415713 -0.003898904 0.008655233 -0.002923241 0.003401118 -0.000506465 0.001495605 0.009808784 -0.003436052 -0.004160209 0.004650594 -0.004626285 0.004474261 -0.000188358 0.001643157 -0.003987347 -0.004488804 0.017270933 0.006753038 0.003028908 0.042123913 0.009458944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.652942502764 -612.652975639693 -0.000033136929 -612.652975297472 0.000000342222 -612.652975751328 -0.000000453857 -612.652975764699 -0.000000013370 -612.652975772458 -0.000000007759 -612.652975772927 -0.000000000469 -612.652975772961 -0.000000000035 -612.652975772970 -0.000000000008 -612.652975773 9 6.095534242240e+02 -3.129787042132e+03 1.055763901633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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. (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 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 -18.787564 -14.019795 -13.955083 -9.961786 -9.961337 -9.956115 -9.928077 -9.925440 -9.905424 -9.904352 -9.903800 -9.897460 -9.896705 -9.893448 -0.963492 -0.873510 -0.785346 -0.767497 -0.706790 -0.673211 -0.670793 -0.648484 -0.615407 -0.577957 -0.551261 -0.531473 -0.495576 -0.477921 -0.462618 -0.432778 -0.429092 -0.421662 -0.405417 -0.400521 -0.383959 -0.371424 -0.363706 -0.358587 -0.350631 -0.349871 -0.347169 -0.340789 -0.319751 -0.317787 -0.306159 -0.292596 -0.275253 -0.259139 -0.223080 -0.198469 -0.188910 -0.175638 -0.045909 -0.032482 0.020734 0.057217 0.073362 0.081270 0.085934 0.091725 0.098491 0.112507 0.116935 0.124633 0.136506 0.148746 0.152713 0.156705 0.161220 0.163026 0.167802 0.173170 0.177743 0.183678 0.189677 0.196106 0.202194 0.211143 0.219440 0.226242 0.242662 0.263327 0.269244 0.269873 0.275749 0.282936 0.287454 0.295174 0.308647 0.309730 0.318522 0.321264 0.335935 0.348305 0.353087 0.359267 0.371200 0.378722 0.381463 0.389556 0.403396 0.417752 0.427771 0.430587 0.439678 0.450674 0.458776 0.467270 0.480468 0.493606 0.521808 0.530780 0.541346 0.563817 0.580904 0.597753 0.629540 0.642734 0.655585 0.675764 0.686029 0.744940 0.751311 0.767117 0.808640 0.824481 0.835147 0.849277 0.866464 0.902946 0.924559 0.932735 0.949537 0.975320 0.989528 0.996810 1.020023 1.046781 1.056079 1.058689 1.062570 1.072534 1.081545 1.083905 1.102973 1.121450 1.140419 1.170661 1.180166 1.202539 1.271751 1.276976 1.293892 1.383083 1.411089 1.473844 1.489490 1.798186 22.291649 22.498775 22.517180 22.538827 22.565695 22.583444 22.596690 22.626767 22.673703 22.728086 22.790633 31.500470 31.571200 41.567596 29.116061 22.048011 22.047561 15.957207 15.957089 15.959611 15.957644 15.957817 15.954201 15.954215 15.954551 15.954451 15.954462 15.956364 2.527138 1.811480 1.853121 1.642413 1.556446 1.614933 1.557619 1.583652 1.625326 1.521656 1.544637 1.540019 1.385319 1.453309 1.387840 1.399405 1.033508 1.160469 1.256648 1.384961 1.325330 1.187922 1.196157 1.052465 1.185755 1.402547 1.212953 1.230736 1.180084 1.450502 1.519395 1.373198 1.971506 1.553898 1.144908 1.787078 1.699662 1.733470 1.672657 1.408809 1.816381 2.013089 1.177400 1.461045 1.186390 1.174231 1.244871 1.470969 1.247631 1.291545 1.341232 1.212346 1.066657 1.311068 1.271232 1.240682 1.050298 1.605883 1.166696 1.109270 1.468052 1.426074 1.544588 1.447842 1.090208 1.563617 1.176838 1.192497 1.348015 1.746558 1.631623 1.707291 1.693705 1.524255 1.343056 1.747931 1.358155 1.747989 1.327407 1.658479 2.313289 1.465957 1.709187 1.931867 1.664308 2.223623 1.816113 1.637901 1.939518 2.485525 1.955958 1.993704 1.840705 1.973123 1.835919 2.458970 2.012027 1.903776 1.992154 2.494605 2.528462 2.046373 3.470833 2.094050 2.225160 2.279901 2.277040 2.351675 2.439451 2.304600 2.495037 2.701483 2.651495 2.846062 2.999885 2.991211 2.822658 2.944215 2.876773 2.898868 2.872191 2.652637 2.750151 2.797821 2.827993 2.828539 2.623994 2.546445 2.627172 2.697369 2.632150 2.606158 2.807125 2.814852 2.706104 2.688342 2.653230 2.721729 2.659018 2.965912 3.555313 4.141975 2.981785 5.388817 57.409888 57.405389 57.402233 57.397441 57.396223 57.407951 57.400605 57.382817 57.390001 57.398995 57.382255 80.072138 80.067677 105.841861 6.095534242240D+02 PT2701.800S 2017-05-18T05:47:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N 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 -0.246833 -0.122661 -0.338164 0.444763 -0.034768 -0.385049 -0.415554 0.346108 -0.373011 -0.373762 -0.632839 -0.653939 -0.258094 -0.690690 0.256666 0.251280 0.252642 0.250400 0.214922 0.253692 0.239315 0.222257 0.243189 0.243729 0.207556 0.211301 0.208485 0.232541 0.227829 0.218691 0.00000 -9.95612 -9.92808 -9.92544 -9.90542 -9.90435 -9.90380 -9.89746 -9.89670 -9.89345 -0.96349 -0.87351 -0.78535 -0.76750 -0.70679 -0.67321 -0.67079 -0.64848 -0.61541 -0.57796 -0.55126 -0.53147 -0.49558 -0.47792 -0.46262 -0.43278 -0.42909 -0.42166 -0.40542 -0.40052 -0.38396 -0.37142 -0.36371 -0.35859 -0.35063 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0.27903 0.51458 0.27667 0.50772 0.28612 0.50836 0.25830 0.50842 0.25970 0.50687 0.26745 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 O N N 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 -0.263828 -0.146230 -0.364451 0.323310 0.049617 -0.350143 -0.357956 0.342752 -0.371184 -0.368549 -0.642310 -0.654408 -0.243464 -0.684989 0.272426 0.249036 0.248885 0.242751 0.222529 0.266197 0.221168 0.226670 0.249223 0.220957 0.206169 0.208749 0.206167 0.233346 0.231875 0.225682 0.00000 9.90169243e-02 -1.64859768e+00 6.45552074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2517 -4.1903 1.6408 4.5072 -62.7596 -87.0870 -83.4808 -3.7429 -2.6671 -2.3424 15.0162 -9.3112 -5.7050 -3.7429 -2.6671 -2.3424 23.8659 13.5160 21.7733 -8.3387 -21.3817 32.6417 -3.8848 11.6276 9.4506 6.0993 -4238.8348 -611.6375 -342.1174 50.6800 -51.5198 -45.3720 95.6388 1.8587 83.4603 -885.2774 -853.4874 -142.9325 25.9635 10.7729 -5.7294 0 -612.6529758 6.032E-9 1.601E-5 11.1641901,-6.9226621,-4.241528,-2.782755,-1.9829164,-1.7415269 C01 [X(C11H16N2O1)] 0.0990169 -1.6485977 0.6455521 @ 0.000050433 0.000035931 -0.000036513 -0.000015050 0.000012501 0.000013384 0.000005843 -0.000023188 0.000004139 -0.000038588 -0.000020591 0.000024232 0.000002286 0.000014558 -0.000020809 0.000007131 0.000004776 -0.000010952 0.000047847 0.000015394 -0.000010805 -0.000024643 -0.000011554 0.000019405 0.000010314 -0.000001938 -0.000000091 -0.000033961 0.000010702 -0.000022197 0.000004142 -0.000006824 0.000001590 0.000006472 0.000012167 -0.000001146 -0.000037412 -0.000041591 0.000056054 0.000011167 -0.000004670 0.000001488 -0.000000488 -0.000003691 0.000001883 -0.000006705 -0.000003921 -0.000000738 0.000003718 -0.000000652 -0.000003114 0.000011531 0.000000296 0.000005110 -0.000000937 -0.000002224 0.000003568 0.000001434 -0.000000274 0.000003291 0.000000197 0.000002610 0.000000620 0.000003185 -0.000002808 0.000000094 -0.000001318 -0.000005337 0.000002444 -0.000006705 -0.000005097 0.000003806 0.000000569 0.000010412 -0.000011340 -0.000000757 0.000005882 -0.000015494 -0.000003604 0.000005568 -0.000000900 0.000000471 0.000000281 -0.000007276 -0.000001748 0.000001147 0.000001553 0.000005174 0.000002134 -0.000001285 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052837 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9759.inp" -scrdir="/scratch/" chk=000052837-Freq.chk nprocshared=8 mem=31GB #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 000052837 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000102 0.000035 0.045306 0.017366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.635917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.8167157599 172 400 172 52 52 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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.560943 0.000000 6.401981 2.438804 0.000000 4.242794 2.488371 2.411398 0.000000 5.738895 1.419229 1.323072 1.498507 0.000000 3.684120 3.728873 2.886349 1.421249 2.518495 0.000000 3.760291 2.985466 3.638891 1.416582 2.553199 2.438192 0.000000 1.402251 5.173666 5.056092 2.843768 4.341161 2.443948 2.443322 0.000000 2.385362 4.908887 4.255324 2.458450 3.816896 1.403566 2.819089 1.419226 0.000000 2.497484 4.377605 4.809367 2.465800 3.849766 2.827802 1.412253 1.418233 2.456614 0.000000 6.533231 1.476946 3.697436 3.028580 2.531488 4.193898 3.172529 5.238027 5.160708 4.377056 0.000000 7.976389 1.469601 2.896251 3.822844 2.477780 4.980749 4.357753 6.581018 6.246099 5.767843 2.475999 0.000000 1.476200 7.258886 7.443595 5.163315 6.639226 4.909660 4.314900 2.467231 3.741200 2.903602 7.101050 8.667185 0.000000 2.410512 8.726343 8.762714 6.545124 8.038701 6.093229 5.804151 3.730700 4.784790 4.400673 8.548631 10.144991 1.526419 0.000000 4.562494 4.003535 2.594018 2.163698 2.689304 1.094156 3.421133 3.442663 2.178289 3.921402 4.607871 5.060761 5.880056 6.962446 0.000000 4.659473 2.710932 3.947407 2.174340 2.770753 3.431831 1.095870 3.434359 3.914465 2.170810 2.840026 3.939928 4.969976 6.493769 4.323654 0.000000 2.563077 5.866331 4.944667 3.457727 4.701596 2.184393 3.913122 2.167282 1.094265 3.438111 6.121383 7.159906 4.036534 4.768795 2.537207 5.008387 0.000000 2.790508 5.036903 5.745366 3.448334 4.720968 3.921333 2.169864 2.194532 3.455812 1.093823 4.899225 6.375567 2.599691 4.116350 5.014619 2.486647 4.349605 0.000000 7.286374 2.143125 4.082571 3.791942 3.130595 4.759977 4.153992 6.017169 5.783284 5.303965 1.111783 2.718886 7.933234 9.329320 4.983017 3.932684 6.647380 5.874486 0.000000 5.583334 2.125359 3.899253 2.572041 2.644355 3.588730 2.573571 4.349646 4.356158 3.572697 1.099173 3.416452 6.155706 7.566115 4.151711 2.505431 5.304823 4.123842 1.788144 0.000000 6.997525 2.137531 4.545997 3.782903 3.365277 5.056651 3.560300 5.759462 5.909331 4.694420 1.106850 2.805654 7.358007 8.833069 5.582001 2.911064 6.923742 4.988546 1.796101 1.791084 0.000000 8.522049 2.104123 3.962713 4.549550 3.375365 5.815475 4.805040 7.155223 6.994531 6.183609 2.599707 1.104009 9.062826 10.568755 6.014285 4.169988 7.963750 6.636117 2.824964 3.654326 2.487837 0.000000 8.168018 2.120747 2.741349 4.033998 2.674894 5.146764 4.590968 6.777443 6.417326 5.986084 3.401177 1.104139 8.869192 10.340677 5.183876 4.182600 7.311664 6.595574 3.782051 4.227431 3.679963 1.788364 0.000000 8.568354 2.165700 3.078531 4.367805 2.942849 5.330211 5.119895 7.174093 6.665315 6.507403 2.931950 1.113637 9.370662 10.810949 5.208012 4.846660 7.485244 7.201317 2.749953 3.860177 3.434652 1.792101 1.799525 0.000000 2.121878 7.023709 7.549799 5.166562 6.595820 5.101148 4.188956 2.751183 4.077454 2.840062 6.654681 8.448039 1.109779 2.188816 6.116339 4.718183 4.512773 2.351787 7.454659 5.677728 6.821149 8.741622 8.767164 9.149823 0.000000 2.121315 7.184523 7.370501 5.175405 6.589399 5.097997 4.201766 2.754158 4.071300 2.851625 7.165967 8.520831 1.109660 2.188824 6.100763 4.721257 4.497964 2.356742 8.095917 6.324904 7.334926 8.881254 8.612652 9.316085 1.802150 0.000000 3.383907 9.388578 9.601933 7.334137 8.808476 7.022464 6.443671 4.601006 5.767660 5.033738 9.145607 10.792051 2.170843 1.105270 7.941740 7.001027 5.834904 4.529681 9.960283 8.180018 9.314258 11.129426 10.992144 11.515465 2.534976 2.535308 0.000000 2.662339 9.105421 8.865633 6.802498 8.283578 6.220333 6.185513 3.999284 4.877606 4.824584 9.089525 10.489656 2.175792 1.103253 7.007027 6.935477 4.712343 4.662836 9.887722 8.144355 9.436127 10.989659 10.587661 11.148764 3.105399 2.533634 1.792709 0.000000 2.662175 8.979658 9.013573 6.795338 8.288170 6.222238 6.176576 3.996725 4.881987 4.817541 8.694863 10.430695 2.175775 1.103303 7.019754 6.933216 4.725504 4.660307 9.373526 7.656098 9.045350 10.877698 10.712427 11.010827 2.533888 3.105364 1.792885 1.788668 0.000000 7.422469 2.577724 1.040143 3.333039 1.984441 3.888387 4.478960 6.063771 5.273817 5.734561 3.887057 2.478945 8.437529 9.778207 3.511564 4.613475 5.943246 6.624095 4.090199 4.335869 4.679607 3.576100 2.238068 2.414633 8.496433 8.348159 10.601457 9.898957 10.022837 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,6,7,9,10,4,8,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:30ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1;s6s8;s7s8;s2;s2;s1;s13;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9528554 0.2780979 0.2545059 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= 6105 LenP2D= 20283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.54D-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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.389786577501 -612.417877259058 -0.028090681557 -612.556177859912 -0.138300600855 -612.140793420695 0.415384439217 -612.616451625296 -0.475658204601 -612.651674687151 -0.035223061855 -612.652855198739 -0.001180511587 -612.652948894642 -0.000093695903 -612.652981221606 -0.000032326964 -612.652981583377 -0.000000361771 -612.652981250915 0.000000332462 -612.652981774715 -0.000000523800 -612.652981795037 -0.000000020322 -612.652981827003 -0.000000031967 -612.652981828021 -0.000000001018 -612.652981828124 -0.000000000103 -612.652981828139 -0.000000000015 -612.652981828 17 6.095533673767e+02 -3.129786809175e+03 1.055763744211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 4160749568 MDV= 4049954630 LenX= 4049954630 LenY= 4049924605 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 6.71D-15 1.08D-09 XBig12= 3.68D+02 1.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.23D+02 2.79D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 4.30D-01 6.69D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.16D-04 1.05D-03. 53 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.46D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.11D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 6.46D-16 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.86D-15 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.290 -5.338 133.846 2.475 5.722 85.493 335.800 -16.762 280.666 10.772 20.011 140.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.200S 2017-05-18T05:49:39.000+02:00 -18.78757 -14.01979 -13.95508 -9.96179 -9.96133 -9.95612 -9.92807 -9.92544 -9.90543 -9.90436 -9.90380 -9.89747 -9.89671 -9.89345 -0.96350 -0.87351 -0.78535 -0.76750 -0.70679 -0.67321 -0.67080 -0.64848 -0.61541 -0.57796 -0.55126 -0.53148 -0.49558 -0.47792 -0.46262 -0.43278 -0.42910 -0.42166 -0.40542 -0.40052 -0.38396 -0.37143 -0.36370 -0.35859 -0.35063 -0.34987 -0.34717 -0.34079 -0.31975 -0.31779 -0.30616 -0.29260 -0.27526 -0.25914 -0.22308 -0.19847 -0.18891 -0.17563 -0.04591 -0.03248 0.02073 0.05722 0.07335 0.08127 0.08593 0.09172 0.09849 0.11251 0.11692 0.12463 0.13650 0.14873 0.15269 0.15670 0.16122 0.16302 0.16779 0.17315 0.17772 0.18367 0.18967 0.19610 0.20219 0.21116 0.21942 0.22623 0.24261 0.26335 0.26924 0.26989 0.27575 0.28293 0.28745 0.29516 0.30861 0.30971 0.31850 0.32128 0.33588 0.34829 0.35311 0.35925 0.37120 0.37872 0.38148 0.38956 0.40340 0.41776 0.42775 0.43061 0.43969 0.45066 0.45882 0.46727 0.48046 0.49360 0.52182 0.53079 0.54135 0.56384 0.58090 0.59772 0.62954 0.64273 0.65561 0.67580 0.68604 0.74495 0.75132 0.76714 0.80866 0.82448 0.83515 0.84927 0.86647 0.90294 0.92456 0.93273 0.94951 0.97530 0.98952 0.99681 1.02001 1.04680 1.05609 1.05868 1.06257 1.07253 1.08154 1.08391 1.10299 1.12145 1.14041 1.17066 1.18016 1.20252 1.27175 1.27698 1.29390 1.38308 1.41111 1.47388 1.48950 1.79820 22.29165 22.49877 22.51718 22.53883 22.56570 22.58344 22.59669 22.62676 22.67370 22.72808 22.79063 31.50047 31.57120 41.56759 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 O N N 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 -0.263911 -0.146056 -0.364417 0.322956 0.049524 -0.350104 -0.357761 0.343066 -0.371100 -0.368663 -0.642402 -0.654561 -0.243420 -0.684983 0.272438 0.249022 0.248874 0.242681 0.222545 0.266224 0.221185 0.226713 0.249256 0.220974 0.206139 0.208711 0.206170 0.233347 0.231870 0.225681 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 O N N C C C C C C C C C C C -0.263911 -0.146056 -0.138736 0.322956 0.049524 -0.077665 -0.108738 0.343066 -0.122226 -0.125981 0.067552 0.042383 0.171430 -0.013597 0.00000 -1.03709699e-01 -1.74975939e+00 2.68270641e-01 2.14290452e+02 -5.33823744e+00 1.33845910e+02 2.47503854e+00 5.72212054e+00 8.54927574e+01 -5.5455 -0.0005 0.0001 0.0006 1.9726 13.1706 44.1851 63.0278 83.2414 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 44.1555 63.0203 83.2348 96.4682 121.6920 124.7895 151.2563 209.1872 215.8449 231.9793 245.4355 254.4688 290.7141 333.8934 365.9689 397.7564 421.4067 444.5412 481.3013 532.5834 584.8342 625.3937 661.6297 686.7551 749.9632 775.8039 804.8501 813.4394 835.4286 850.9228 873.6298 902.8224 958.2175 976.7221 1002.4264 1034.9204 1041.6254 1052.7093 1093.7196 1112.5864 1118.8371 1131.5954 1135.9263 1140.1119 1178.1249 1218.6828 1225.3145 1254.8890 1261.2344 1299.0739 1359.3101 1362.2383 1378.4649 1400.5940 1420.7676 1424.8424 1447.3485 1460.9981 1468.7368 1473.5856 1477.5223 1483.0581 1486.7151 1493.5924 1506.0710 1559.0910 1583.9155 1620.5293 2918.4949 2935.6057 2953.4713 2997.4811 3011.6267 3017.5581 3032.8966 3086.1841 3094.6092 3106.8151 3120.8625 3135.3790 3153.2566 3163.2714 3174.0120 3338.3312 3.5930 3.4943 3.1684 3.0302 1.9939 2.8008 2.0379 2.8951 1.2022 1.8566 1.2538 4.5098 2.8772 3.7779 2.9833 2.8082 3.0038 4.7875 3.4821 3.0416 4.5003 6.5614 3.2270 4.7512 4.2593 4.5016 1.3825 1.2132 1.1419 1.6054 3.1924 3.2919 1.3371 1.3591 2.8244 2.5497 2.0205 1.4625 1.2377 1.6282 1.6405 1.4674 1.4343 1.5078 1.2629 3.3417 4.0983 2.7983 1.1444 1.2812 3.1510 1.6336 2.8045 1.2897 3.6488 1.1648 1.2445 1.0398 1.0521 1.0729 1.0837 1.0563 1.2419 1.1764 1.7439 5.5878 6.9939 6.3899 1.0495 1.0462 1.0554 1.0362 1.1075 1.0926 1.0814 1.1011 1.0989 1.1013 1.0948 1.0881 1.0880 1.0945 1.0972 1.0748 0.0041 0.0082 0.0129 0.0166 0.0174 0.0257 0.0275 0.0746 0.0330 0.0589 0.0445 0.1721 0.1433 0.2482 0.2354 0.2618 0.3143 0.5574 0.4753 0.5083 0.9069 1.5120 0.8323 1.3202 1.4114 1.5963 0.5276 0.4730 0.4696 0.6849 1.4356 1.5809 0.7233 0.7639 1.6722 1.6090 1.2916 0.9549 0.8723 1.1875 1.2099 1.1071 1.0904 1.1548 1.0328 2.9241 3.6254 2.5963 1.0725 1.2739 3.4304 1.7861 3.1398 1.4907 4.3395 1.3933 1.5360 1.3077 1.3373 1.3727 1.3939 1.3688 1.6173 1.5462 2.3305 8.0027 10.3380 9.8868 5.2671 5.3123 5.4240 5.4856 5.9181 5.8615 5.8609 6.1789 6.2001 6.2632 6.2827 6.3023 6.3737 6.4529 6.5123 7.0574 1.4103 0.6019 0.4837 1.0174 1.2458 4.7747 1.8358 0.9591 0.1866 2.2643 1.1688 2.1252 4.8844 7.8110 3.3034 2.0604 0.3749 2.5427 16.2328 11.1811 32.8718 0.6705 12.1238 1.5989 5.9097 0.9053 33.8096 52.7943 0.4230 78.6883 26.1709 42.4487 3.3410 3.6124 19.6133 114.0133 40.8344 11.5369 4.3193 8.0887 17.9635 32.8449 4.5556 92.6083 89.9003 114.7795 149.3030 28.5661 0.0405 4.5364 93.9710 76.8639 34.3751 31.9273 16.2609 12.7423 44.6081 11.7525 22.1259 32.4939 24.5683 5.9392 54.4999 24.2497 29.2196 62.3231 48.5005 132.3681 72.0393 123.5462 39.5960 27.7827 37.6104 42.8823 30.5855 19.9040 29.4503 34.6530 15.5573 9.3243 2.6266 16.7310 4.8170 29.4876 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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