Gaussian 09 GINC-KIMIK2019 CBGUSER 000145131 EM64L-G09RevD.01 21-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:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12302.inp" -scrdir="/scratch/" chk=000145131.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 000145131 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 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 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 6 4 5 9 7 15 16 8 17 18 7 8 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 28 1.2597 1.4961 1.4794 1.5506 1.5505 1.5263 1.5322 1.0979 1.0965 1.5322 1.0966 1.0979 1.5304 1.5303 1.0945 1.0958 1.0967 1.0965 1.0959 1.3961 1.3961 1.3949 1.0864 1.3949 1.0857 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 1 1 1 1 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 2 2 2 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 6 4 5 9 5 9 9 7 15 16 15 16 16 8 17 18 17 18 18 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 115.799 114.717 106.0965 106.1021 112.8233 109.5999 110.9949 110.987 109.1807 110.5163 111.8242 109.3456 109.3517 106.5687 109.1774 111.7253 110.5189 109.4611 109.3409 106.5663 107.4441 107.4479 109.7335 110.7692 110.6648 110.6703 108.5852 110.4664 109.5153 110.7994 110.2563 107.2109 108.5893 109.5171 110.4553 110.2609 110.8003 107.2104 120.0869 120.0829 119.8302 120.0814 121.266 118.6526 120.0843 122.1328 117.7828 120.0026 120.0125 119.9848 120.0028 120.0324 119.9648 119.9987 119.9955 120.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 2 2 2 1 1 1 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 3 3 11 11 3 3 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 4 5 9 7 8 19 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -0.0074 -58.2632 58.2687 179.9998 59.624 -59.6106 -179.9978 54.2976 -66.0111 175.4445 -59.8554 179.8358 61.2915 177.1972 56.8884 -61.656 -54.2862 -175.5042 66.0163 59.8633 -61.3548 -179.8343 -177.1847 61.5973 -56.8822 178.9278 -1.0572 60.0005 -119.9845 -62.1432 117.8718 -0.0368 121.6562 -120.4814 120.9878 -117.3191 0.5433 -122.6763 -0.9833 116.8791 0.0232 120.4769 -121.6668 122.608 -116.9383 0.918 -120.9997 -0.546 117.3103 -55.6388 -177.128 64.3455 61.4457 -60.0434 -178.57 -175.4256 63.0853 -55.4413 55.6439 -64.348 177.1226 -61.4383 178.5698 60.0404 175.4362 55.4443 -63.0851 -179.9897 0.1362 -0.0047 -179.8788 179.9992 -0.0639 0.0142 179.9511 -0.0048 -179.971 179.8726 -0.0937 -0.0142 179.9748 -179.9538 0.0352 0.0048 -179.981 179.971 -0.0148 0.0047 179.9905 -179.9843 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6005 LenP2D= 20968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00386 0.00611 0.01386 0.01668 0.01993 0.02062 0.02147 0.02149 0.02154 0.02156 0.02157 0.02157 0.02158 0.02171 0.03281 0.03654 0.04039 0.04620 0.04918 0.05005 0.05261 0.05390 0.05985 0.07027 0.07664 0.07679 0.07760 0.07762 0.07877 0.07980 0.08890 0.09344 0.09918 0.11221 0.11352 0.13143 0.15313 0.15997 0.16001 0.16014 0.16032 0.18767 0.20256 0.21963 0.22006 0.22385 0.23645 0.25541 0.25923 0.26649 0.27248 0.28665 0.28890 0.29865 0.31040 0.33911 0.33921 0.33988 0.34054 0.34065 0.34073 0.34134 0.34147 0.34603 0.35005 0.35242 0.35262 0.35273 0.35474 0.38601 0.42235 0.43197 0.46108 0.46482 0.46664 0.48705 0.63532 RFO step: Lambda=-1.52078516D-07. 1 2 3 0.00174201 0.00000156 0.00000000 0.00000095 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.44275 2.89509 2.87791 2.96429 2.96449 2.88882 2.94383 2.08565 2.08727 2.94368 2.08716 2.08565 2.93791 2.93782 2.07928 2.08888 2.08613 2.08616 2.08879 2.68341 2.67929 2.66843 2.07363 2.67096 2.06540 2.67233 2.07124 2.67073 2.07142 2.07089 2.01293 1.99644 1.86149 1.86184 1.91362 1.89775 1.96187 1.96193 1.91175 1.89357 1.89579 1.94365 1.94818 1.86926 1.91188 1.89554 1.89353 1.94804 1.94371 1.86950 1.88121 1.88104 1.86589 1.91806 1.95688 1.95689 1.89458 1.95019 1.93610 1.89917 1.90924 1.87401 1.89450 1.93619 1.95036 1.90916 1.89917 1.87390 2.09021 2.12216 2.07081 2.10963 2.09694 2.07662 2.10279 2.06862 2.11178 2.09640 2.09107 2.09571 2.10341 2.08714 2.09264 2.08334 2.09879 2.10106 -0.00026 -1.01302 1.01289 -3.14152 1.03471 -1.03465 -3.14152 0.95256 -1.17242 3.08449 -1.04919 3.10902 1.08274 3.05027 0.92529 -1.10098 -0.95112 -3.08280 1.17399 1.05040 -1.08128 -3.10768 -3.04909 1.10241 -0.92399 -3.13678 0.00542 1.07912 -2.06187 -1.06901 2.07318 -0.00081 2.09362 -2.09904 2.09381 -2.09495 -0.00442 -2.10110 -0.00667 2.08386 -0.00104 2.09709 -2.09552 2.09893 -2.08612 0.00445 -2.09573 0.00240 2.09298 -0.96976 -3.09569 1.14507 1.07572 -1.05020 -3.09262 -3.01866 1.13860 -0.90382 0.97105 -1.14380 3.09713 -1.07454 3.09379 1.05154 3.01984 0.90499 -1.13726 -3.14116 0.00043 -0.00015 3.14143 3.14106 -0.00063 0.00006 3.14156 0.00012 -3.14142 -3.14147 0.00018 0.00007 -3.14141 -3.14143 0.00027 0.00002 -3.14158 3.14155 -0.00005 -0.00011 3.14148 3.14137 -0.00022 -0.00007 0.00006 0.00007 -0.00002 -0.00005 0.00007 0.00011 0.00004 0.00001 0.00011 0.00001 0.00005 -0.00003 -0.00004 0.00003 0.00002 0.00004 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00005 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00021 0.00022 0.00029 -0.00004 -0.00007 -0.00013 -0.00010 -0.00003 -0.00001 -0.00009 -0.00001 -0.00004 -0.00017 -0.00017 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00010 -0.00002 -0.00014 -0.00013 0.00014 0.00004 -0.00007 0.00015 0.00006 -0.00005 0.00010 -0.00002 0.00007 -0.00016 0.00006 0.00015 -0.00004 -0.00001 -0.00002 -0.00014 -0.00009 -0.00013 0.00002 0.00011 0.00004 0.00004 0.00007 0.00000 0.00001 0.00006 0.00003 -0.00017 0.00008 0.00000 0.00000 0.00002 0.00007 -0.00016 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00015 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00018 0.00020 0.00022 0.00038 0.00002 0.00005 0.00021 0.00009 -0.00003 0.00008 -0.00012 -0.00025 -0.00014 -0.00008 -0.00020 -0.00009 0.00070 0.00095 0.00083 0.00109 0.00072 0.00097 -0.00003 0.00009 -0.00012 -0.00008 0.00004 -0.00016 -0.00024 -0.00012 -0.00033 -0.00009 -0.00002 -0.00022 0.00014 0.00021 0.00001 -0.00007 0.00001 -0.00020 0.00002 -0.00006 0.00009 -0.00013 -0.00021 -0.00006 0.00003 -0.00005 0.00010 0.00008 0.00001 0.00016 0.00021 0.00014 0.00029 0.00005 -0.00002 0.00013 0.00025 0.00026 0.00000 0.00001 -0.00025 -0.00036 0.00000 -0.00011 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0.00014 0.00006 -0.00018 0.00002 -0.00013 -0.00013 -0.00032 -0.00004 0.00022 0.00011 0.00012 0.00004 0.00000 0.00001 0.00009 0.00001 -0.00014 0.00003 -0.00002 0.00000 -0.00003 0.00016 -0.00014 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00012 -0.00012 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 0.00007 0.00047 -0.00003 -0.00005 0.00001 0.00039 0.00031 0.00051 0.00053 0.00044 0.00064 -0.00002 -0.00011 0.00009 -0.00006 0.00002 0.00006 -0.00023 -0.00015 -0.00011 -0.00012 -0.00004 0.00000 0.00239 0.00320 0.00288 0.00369 0.00244 0.00324 -0.00036 -0.00022 -0.00040 -0.00031 -0.00017 -0.00035 -0.00035 -0.00021 -0.00039 -0.00015 -0.00018 -0.00037 -0.00003 -0.00005 -0.00025 -0.00029 -0.00032 -0.00051 0.00038 0.00030 0.00042 0.00005 -0.00003 0.00009 0.00045 0.00037 0.00049 0.00003 0.00006 0.00015 0.00025 0.00027 0.00036 -0.00015 -0.00013 -0.00003 0.00080 0.00080 0.00001 0.00002 -0.00078 -0.00110 0.00001 -0.00030 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 0.00028 0.00027 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00006 0.00006 2.44240 2.89552 2.87862 2.96422 2.96425 2.88881 2.94403 2.08578 2.08730 2.94391 2.08718 2.08577 2.93767 2.93753 2.07932 2.08894 2.08622 2.08625 2.08885 2.68338 2.67931 2.66846 2.07365 2.67104 2.06539 2.67234 2.07128 2.67079 2.07145 2.07092 2.01280 1.99667 1.86131 1.86171 1.91352 1.89800 1.96157 1.96238 1.91182 1.89355 1.89569 1.94370 1.94829 1.86914 1.91197 1.89569 1.89359 1.94786 1.94374 1.86937 1.88108 1.88072 1.86585 1.91828 1.95699 1.95700 1.89462 1.95019 1.93610 1.89926 1.90926 1.87386 1.89453 1.93617 1.95036 1.90914 1.89933 1.87376 2.09018 2.12219 2.07082 2.10964 2.09692 2.07663 2.10279 2.06874 2.11166 2.09641 2.09106 2.09571 2.10337 2.08718 2.09263 2.08334 2.09878 2.10107 -0.00029 -1.01308 1.01296 -3.14104 1.03468 -1.03470 -3.14151 0.95295 -1.17212 3.08500 -1.04866 3.10946 1.08339 3.05025 0.92518 -1.10089 -0.95118 -3.08278 1.17405 1.05017 -1.08143 -3.10779 -3.04921 1.10237 -0.92399 -3.13439 0.00862 1.08200 -2.05818 -1.06658 2.07643 -0.00117 2.09340 -2.09944 2.09350 -2.09512 -0.00477 -2.10145 -0.00689 2.08346 -0.00119 2.09692 -2.09589 2.09890 -2.08617 0.00421 -2.09603 0.00208 2.09246 -0.96939 -3.09539 1.14549 1.07577 -1.05023 -3.09254 -3.01821 1.13898 -0.90333 0.97109 -1.14375 3.09728 -1.07429 3.09406 1.05190 3.01969 0.90486 -1.13730 -3.14036 0.00123 -0.00014 3.14145 3.14027 -0.00173 0.00007 3.14126 0.00011 -3.14142 -3.14148 0.00017 0.00002 -3.14147 -3.14115 0.00054 -0.00001 3.14158 3.14152 -0.00007 -0.00006 3.14154 3.14144 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.009451 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606855e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 6 4 5 9 7 15 16 8 17 18 7 8 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 28 1.2926 1.532 1.5229 1.5686 1.5687 1.5287 1.5578 1.1037 1.1045 1.5577 1.1045 1.1037 1.5547 1.5546 1.1003 1.1054 1.1039 1.1039 1.1053 1.42 1.4178 1.4121 1.0973 1.4134 1.093 1.4141 1.0961 1.4133 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 1 1 1 1 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 2 2 2 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 3 6 4 5 9 5 9 9 7 15 16 15 16 16 8 17 18 17 18 18 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 115.3325 114.3876 106.6557 106.6758 109.6422 108.7331 112.4069 112.4103 109.5353 108.4937 108.6208 111.3631 111.6227 107.1006 109.5426 108.6066 108.4913 111.6146 111.3665 107.1142 107.7853 107.7754 106.9078 109.8967 112.1209 112.1213 108.5517 111.7379 110.9302 108.8142 109.3915 107.3727 108.5469 110.9357 111.7476 109.3869 108.8142 107.3666 119.7605 121.591 118.6485 120.873 120.1457 118.9813 120.4808 118.5232 120.996 120.1148 119.8097 120.0755 120.5164 119.5843 119.8994 119.3665 120.2517 120.3818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 2 2 2 1 1 1 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 3 3 11 11 3 3 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 4 5 9 7 8 19 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 10 11 10 11 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -0.015 -58.0417 58.0342 -179.9956 59.2845 -59.2811 -179.9958 54.5775 -67.1749 176.7284 -60.1141 178.1334 62.0367 174.7677 53.0153 -63.0814 -54.495 -176.6315 67.2646 60.1836 -61.9529 -178.0568 -174.7003 63.1632 -52.9407 -179.724 0.3105 61.8292 -118.1362 -61.2499 118.7846 -0.0463 119.9555 -120.266 119.9665 -120.0317 -0.2532 -120.384 -0.3822 119.3963 -0.0598 120.1545 -120.0645 120.2598 -119.5259 0.2551 -120.0766 0.1378 119.9187 -55.5634 -177.3699 65.6079 61.6343 -60.1722 -177.1943 -172.9564 65.2371 -51.785 55.6373 -65.5351 177.4527 -61.5666 177.261 60.2488 173.0242 51.8519 -65.1603 -179.9753 0.0244 -0.0089 179.9909 179.9692 -0.0359 0.0034 179.9983 0.0068 -179.9899 -179.993 0.0104 0.0042 -179.9895 -179.9906 0.0157 0.0009 180.0008 179.9975 -0.0026 -0.0064 179.9938 179.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.259699 0.000000 1.496104 2.337866 0.000000 2.434941 2.801798 1.550566 0.000000 2.435015 2.801952 1.550544 2.534054 0.000000 2.309570 1.479442 2.529438 2.486868 2.486881 0.000000 2.797751 2.426602 2.512568 1.532198 2.954787 1.530416 0.000000 2.797665 2.426603 2.512507 2.954804 1.532208 1.530344 2.518956 0.000000 2.517803 3.661522 1.526279 2.535667 2.535530 4.054372 3.874042 3.873921 0.000000 3.816800 4.853267 2.532771 3.089330 3.107632 4.937965 4.524355 4.536827 1.396071 0.000000 2.811709 4.071346 2.532756 3.611160 3.595371 4.871739 4.853277 4.841530 1.396114 2.416032 0.000000 4.933789 6.069431 3.817153 4.387387 4.400352 6.291718 5.868796 5.878459 2.418019 1.394873 2.789697 0.000000 4.204822 5.464446 3.817173 4.769305 4.757309 6.239897 6.125999 6.116657 2.418091 2.789779 1.394872 2.415932 0.000000 5.089068 6.323847 4.318425 5.084360 5.084342 6.845605 6.555318 6.555285 2.792147 2.416075 2.415928 1.394933 1.394762 0.000000 2.728533 3.205535 2.191533 1.097872 3.496305 3.225897 2.160425 3.952272 2.765540 3.368451 3.548583 4.469091 4.606495 4.990980 0.000000 3.413287 3.804857 2.206943 1.096471 2.807739 3.236514 2.159463 3.362312 2.822150 2.847552 4.085552 4.118592 5.054341 5.067761 1.759012 0.000000 3.412786 3.805100 2.205793 2.806834 1.096608 3.237221 3.362333 2.160974 2.820104 2.865988 4.069280 4.130782 5.040619 5.065626 3.814418 2.635485 0.000000 2.728714 3.205826 2.191564 3.496350 1.097895 3.225955 3.952324 2.160390 2.765370 3.397237 3.521015 4.490925 4.585200 4.990974 4.348350 3.815605 1.759114 0.000000 3.220611 2.116604 3.621089 3.450613 3.450667 1.094460 2.173066 2.173071 5.144014 6.024094 5.908279 7.383478 7.289312 7.933353 4.101262 4.144579 4.145655 4.101374 0.000000 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1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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0.93471 0.77297 -0.17513 -0.23216 0.21703 1.17432 0.81399 0.75079 0.51957 0.93313 0.93619 0.77658 0.07240 0.17892 0.24476 1.17434 0.81397 0.75161 0.55462 0.93295 0.95437 0.75074 0.04224 0.23299 0.22987 1.17437 0.81409 0.75411 0.51890 0.92912 0.93955 0.75892 0.03046 0.10010 0.24688 1.17438 0.81407 0.75487 0.51513 0.93318 0.93908 0.75235 0.01457 0.08350 0.24631 1.17438 0.81412 0.75537 0.51906 0.94483 0.92073 0.76060 0.14668 -0.03294 0.24374 0.51631 0.22323 0.51850 0.24917 0.51838 0.24831 0.51633 0.22365 0.52270 0.21536 0.51744 0.26065 0.51766 0.23075 0.51771 0.23087 0.51736 0.26068 0.52244 0.24772 0.51553 0.18563 0.52115 0.25060 0.52098 0.24795 0.52091 0.24755 0.4705 -3.8006 0.0880 3.8306 -76.4411 -84.0930 -82.6951 -7.8306 0.1566 0.1894 4.6353 -3.0166 -1.6187 -7.8306 0.1566 0.1894 -27.8412 -7.5349 -0.3335 -26.2709 -11.3485 0.2572 13.5385 5.3149 0.4290 0.4336 -2566.5744 -566.0941 -377.5612 -23.2757 0.4909 -21.9945 -0.0406 -0.5595 0.0074 -553.3864 -552.2630 -168.5726 0.5363 0.7895 9.0134 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:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.292648 0.000000 1.532017 2.390124 0.000000 2.487025 2.861736 1.568636 0.000000 2.487434 2.862144 1.568740 2.549937 0.000000 2.369800 1.522927 2.576983 2.526834 2.526650 0.000000 2.864592 2.486511 2.553749 1.557809 2.985717 1.554677 0.000000 2.864331 2.486312 2.553881 2.986623 1.557727 1.554626 2.545384 0.000000 2.501699 3.681953 1.528699 2.574037 2.574176 4.101038 3.927627 3.927675 0.000000 3.835769 4.913315 2.551143 3.154687 3.149776 5.022879 4.617040 4.614002 1.419999 0.000000 2.796322 4.088866 2.572536 3.666979 3.671860 4.929247 4.917180 4.920399 1.417818 2.440716 0.000000 4.961308 6.138492 3.857013 4.468751 4.465544 6.391605 5.976649 5.974449 2.463365 1.412072 2.824520 0.000000 4.207761 5.499735 3.869012 4.842402 4.846399 6.317495 6.210518 6.213255 2.457837 2.815709 1.413413 2.440769 0.000000 5.116386 6.389052 4.378791 5.176660 5.177263 6.949666 6.667050 6.667407 2.850251 2.448984 2.454339 1.414137 1.413288 0.000000 2.759943 3.264361 2.185647 1.103681 3.504242 3.281273 2.213030 3.992543 2.751408 3.380111 3.547674 4.494527 4.620023 5.023025 0.000000 3.448055 3.866099 2.187938 1.104534 2.779510 3.287334 2.216949 3.378519 2.832616 2.881641 4.118102 4.172036 5.103380 5.133912 1.776241 0.000000 3.448160 3.865860 2.187804 2.778577 1.104480 3.286183 3.376011 2.216734 2.833197 2.876876 4.123048 4.169408 5.107970 5.135402 3.770531 2.550318 0.000000 2.761181 3.265947 2.185705 3.504178 1.103679 3.281903 3.992207 2.212999 2.750971 3.371224 3.555817 4.487939 4.626477 5.023095 4.337902 3.770889 1.776352 0.000000 3.259098 2.122419 3.670629 3.504659 3.504556 1.100305 2.217206 2.217166 5.189102 6.120944 5.949090 7.491871 7.351643 8.033553 4.170361 4.229354 4.228212 4.171232 0.000000 3.867366 3.446180 3.311251 2.219044 3.372372 2.178840 1.105385 2.768564 4.628652 5.060923 5.770868 6.434197 7.005633 7.297086 2.963184 2.374224 3.475461 4.444513 2.578424 0.000000 3.268399 2.763123 3.304425 2.207739 3.992456 2.185260 1.103933 3.502277 4.569000 5.347964 5.368069 6.633592 6.649005 7.205107 2.354220 2.953400 4.447832 4.936804 2.502969 1.780241 0.000000 3.267109 2.762197 3.303837 3.992826 2.207746 2.185166 3.502287 1.103947 4.568179 5.342746 5.372048 6.629397 6.652305 7.204707 4.936308 4.450031 2.953983 2.354299 2.503250 3.762672 4.340129 0.000000 3.867526 3.446017 3.312188 3.374633 2.219058 2.178761 2.769173 1.105339 4.629640 5.059325 5.774367 6.433310 7.008897 7.298429 4.446414 3.479826 2.374129 2.962612 2.577857 2.531959 3.762782 1.780145 0.000000 4.239462 5.121375 2.755949 3.013639 3.004051 4.896418 4.362696 4.356757 2.187588 1.097316 3.440461 2.167852 3.912922 3.435994 3.455982 2.398235 2.386543 3.440618 5.958910 4.572283 5.194031 5.184985 4.567926 0.000000 2.352321 3.576160 2.761776 3.886203 3.893917 4.694025 4.884119 4.889579 2.164420 3.425727 1.092964 3.917411 2.187097 3.449446 3.719956 4.577993 4.585001 3.733622 5.611240 5.855312 5.203875 5.211517 5.860407 4.337666 0.000000 5.949160 7.075267 4.726313 5.171517 5.166269 7.176374 6.665029 6.661325 3.452612 2.175791 3.920551 1.096051 3.436570 2.180507 5.235378 4.671096 4.666078 5.225284 8.269560 6.982097 7.356732 7.350289 6.979798 2.488634 5.013411 0.000000 4.807447 6.070520 4.745444 5.740798 5.746628 7.060690 7.037284 7.041493 3.446768 3.911846 2.174645 3.435612 1.096150 2.177932 5.427826 6.100371 6.106671 5.437781 8.044601 7.902598 7.383374 7.389099 7.907084 5.009071 2.517491 4.345061 0.000000 6.177194 7.458141 5.474646 6.235344 6.235989 8.045196 7.741713 7.742109 3.946118 3.443081 3.448064 2.182245 2.182872 1.095868 6.028770 6.142774 6.144369 6.028883 9.128113 8.355255 8.256623 8.256281 8.356648 4.339777 4.358077 2.515510 2.513946 0.000000 1.7603919 0.4489630 0.4190526 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5994 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.64D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.114953621333 -574.186050457513 -0.071096836180 -574.326240932366 -0.140190474853 -574.330409380364 -0.004168447998 -574.334943283303 -0.004533902940 -574.336289590198 -0.001346306894 -574.336343796022 -0.000054205825 -574.336352128433 -0.000008332411 -574.336206795318 0.000145333115 -574.336207121171 -0.000000325853 -574.336207086626 0.000000034545 -574.336207253285 -0.000000166659 -574.336207260907 -0.000000007622 -574.336207261063 -0.000000000156 -574.336207261091 -0.000000000028 -574.336207261115 -0.000000000024 -574.336207261 16 5.722087103032e+02 -3.095087202991e+03 1.068320471920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85096807e-01 -1.49525244e+00 3.46056614e-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 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 -0.042020856 0.015526664 -0.000263697 0.035086143 0.020013687 -0.000406634 -0.013719419 -0.016648476 0.000187333 0.000034209 -0.005321165 -0.007063463 -0.000183511 -0.005195965 0.007237714 0.018798753 -0.010275401 0.000196688 0.003263051 -0.004650074 -0.008553517 0.003212559 -0.004556983 0.008649191 0.024087569 0.011022083 -0.000323173 0.000125413 -0.009541415 0.000219726 -0.003010847 0.014274003 0.000150564 -0.004718992 -0.009020412 0.000083464 -0.006127861 0.005694199 0.000016586 -0.014538540 0.000634847 -0.000048379 -0.005995184 0.003161081 -0.000502149 -0.006332363 -0.003156816 0.003222240 -0.006275238 -0.003262730 -0.003042169 -0.006005418 0.003168551 0.000375255 0.003577731 0.005206484 -0.000099891 0.005502858 -0.004025195 0.001854378 0.004907749 0.002760939 -0.002495891 0.004955392 0.002903351 0.002466150 0.005475146 -0.003998814 -0.001649538 0.004741077 -0.005297314 -0.000066044 0.008696996 0.000758442 -0.000130801 -0.003315003 -0.005834981 0.000014944 -0.003175880 0.005865386 -0.000014194 -0.007045536 -0.000203978 -0.000014695 0.042020856 0.009139692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.346477695386 -574.346494089738 -0.000016394352 -574.346493948605 0.000000141133 -574.346494191040 -0.000000242435 -574.346494249394 -0.000000058354 -574.346494252645 -0.000000003251 -574.346494253187 -0.000000000542 -574.346494253227 -0.000000000040 -574.346494253203 0.000000000024 -574.346494253 9 5.713621095494e+02 -3.070371112559e+03 1.056525963300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -14.038664 -14.037409 -9.946647 -9.934800 -9.912541 -9.911433 -9.911423 -9.910233 -9.910221 -9.904760 -9.904120 -9.902790 -9.901602 -9.894929 -0.946519 -0.781222 -0.757479 -0.730056 -0.687867 -0.670454 -0.662960 -0.581134 -0.578750 -0.566799 -0.535829 -0.528683 -0.471669 -0.456428 -0.442199 -0.429806 -0.425428 -0.395865 -0.392035 -0.372853 -0.367979 -0.361879 -0.358982 -0.354919 -0.336380 -0.331154 -0.315144 -0.313699 -0.296874 -0.295507 -0.294507 -0.278795 -0.259991 -0.222405 -0.216767 -0.171531 -0.084797 -0.036301 -0.032249 0.062897 0.079468 0.084212 0.094115 0.097907 0.110961 0.111449 0.120582 0.124917 0.132572 0.139052 0.145766 0.150743 0.153704 0.166683 0.179696 0.181173 0.184877 0.200804 0.208330 0.216528 0.232614 0.235812 0.243942 0.262075 0.262316 0.265183 0.280288 0.287217 0.294289 0.298843 0.307877 0.308287 0.323652 0.328120 0.329941 0.342425 0.355764 0.366444 0.367837 0.374276 0.383370 0.384056 0.396868 0.402156 0.411844 0.417857 0.418271 0.427202 0.441331 0.451515 0.479807 0.485099 0.491099 0.499245 0.502822 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0.72559 0.62976 0.88520 0.80129 0.86540 -0.01223 0.02450 0.00826 1.17430 0.81418 0.72353 0.64086 0.86149 0.91160 0.88253 0.11179 0.22622 0.15242 1.17430 0.81418 0.72351 0.64089 0.86162 0.91349 0.88059 0.11195 0.22904 0.14900 1.17439 0.81398 0.73557 0.61357 0.91821 0.80344 0.86312 0.21193 0.10539 0.02709 1.17429 0.81424 0.72316 0.63119 0.86407 0.90820 0.88763 0.11332 0.18194 0.14870 1.17429 0.81424 0.72315 0.63121 0.86407 0.91014 0.88574 0.11331 0.18534 0.14570 1.17439 0.81381 0.75130 0.44658 0.89434 0.92412 0.76715 -0.16793 -0.22960 0.22273 1.17437 0.81402 0.75006 0.54251 0.92286 0.92611 0.76951 0.06530 0.17283 0.25172 1.17438 0.81400 0.75148 0.57556 0.92529 0.94462 0.74341 0.03682 0.21942 0.23454 1.17441 0.81412 0.75395 0.53168 0.91947 0.93093 0.75470 0.03296 0.09227 0.25121 1.17442 0.81411 0.75435 0.52940 0.92163 0.93161 0.74942 0.01536 0.08137 0.25060 1.17442 0.81416 0.75505 0.53506 0.93720 0.91029 0.75523 0.14180 -0.02853 0.24802 0.51340 0.23067 0.51479 0.26430 0.51484 0.26460 0.51338 0.23066 0.51922 0.22743 0.51313 0.27392 0.51412 0.24080 0.51412 0.24066 0.51315 0.27391 0.51790 0.26479 0.51103 0.18993 0.51654 0.26084 0.51618 0.25883 0.51609 0.25666 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 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 -0.076239 -0.037509 0.084093 -0.498930 -0.498568 -0.266669 -0.446740 -0.447200 0.403118 -0.389286 -0.419510 -0.255714 -0.222284 -0.242688 0.255934 0.220908 0.220568 0.255951 0.253354 0.212954 0.245073 0.245223 0.212946 0.217309 0.299044 0.222623 0.224988 0.227252 0.00000 2.30471377e-01 -1.47871118e+00 1.83266604e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5858 -3.7585 0.0466 3.8042 -75.3743 -84.4730 -83.5281 -7.5406 0.1045 -0.0442 5.7508 -3.3479 -2.4030 -7.5406 0.1045 -0.0442 -24.2561 -8.1855 -0.7518 -25.9630 -11.0470 -0.0507 14.1470 5.6724 0.0422 0.6086 -2611.7476 -586.8331 -383.9865 -17.7440 -0.2582 -18.4450 1.1665 -1.0146 2.5978 -568.2685 -568.8867 -174.3428 -0.2188 0.2969 11.4325 0 -574.3464943 5.334E-9 4.177E-5 4.2755965,-2.4890618,-1.7865347,-5.6062343,0.0776958,-0.0328559 C01 [X(C12H14N2)] 0.2304714 -1.4787112 0.0183267 @ 0.000079196 0.000089465 0.000004515 -0.000161939 0.000000602 0.000012290 0.000079669 -0.000120343 0.000059120 -0.000090051 0.000019038 0.000016363 -0.000099797 0.000032004 -0.000079766 0.000053767 -0.000110221 -0.000001758 0.000085525 0.000014781 0.000044587 0.000093374 0.000004892 -0.000053720 -0.000054115 0.000002642 -0.000003148 0.000013526 0.000019460 0.000001803 0.000051536 0.000006719 -0.000025071 -0.000005701 0.000014697 -0.000006416 -0.000027037 0.000026816 -0.000000829 -0.000005166 -0.000010261 0.000003920 -0.000022458 0.000023383 -0.000033500 -0.000013609 -0.000004658 0.000009891 0.000005228 -0.000012740 -0.000006035 -0.000020087 0.000010996 0.000037827 0.000030991 0.000003213 -0.000000085 0.000006697 -0.000015554 -0.000000215 0.000016253 0.000021787 -0.000024716 0.000014490 0.000018552 0.000023782 0.000006249 -0.000020803 0.000001489 0.000007302 -0.000011787 0.000002063 -0.000011398 0.000001307 0.000016881 -0.000010102 -0.000018601 -0.000002812 -0.000005439 0.000016711 0.000004695 -0.000016905 -0.000002096 -0.000001153 172.1418 AuxInfo=1/0/N:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000145131 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1333.inp" -scrdir="/scratch/" chk=000145131-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 000145131 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 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 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 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 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| 0.000189 0.000049 0.029022 0.008257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.1365671416 168 392 168 50 50 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 28 28 28 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 0 172.1418 AuxInfo=1/0/N:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.292647 0.000000 1.532018 2.390124 0.000000 2.487025 2.861735 1.568635 0.000000 2.487434 2.862142 1.568740 2.549937 0.000000 2.369801 1.522927 2.576984 2.526834 2.526650 0.000000 2.864593 2.486511 2.553749 1.557810 2.985716 1.554677 0.000000 2.864332 2.486312 2.553881 2.986623 1.557727 1.554626 2.545384 0.000000 2.501699 3.681952 1.528699 2.574036 2.574175 4.101038 3.927627 3.927675 0.000000 3.835769 4.913314 2.551143 3.154686 3.149776 5.022880 4.617040 4.614002 1.419999 0.000000 2.796322 4.088866 2.572536 3.666978 3.671859 4.929247 4.917180 4.920398 1.417818 2.440716 0.000000 4.961308 6.138492 3.857013 4.468750 4.465544 6.391605 5.976649 5.974449 2.463365 1.412072 2.824520 0.000000 4.207761 5.499734 3.869012 4.842402 4.846398 6.317495 6.210518 6.213255 2.457838 2.815709 1.413413 2.440769 0.000000 5.116386 6.389052 4.378791 5.176660 5.177263 6.949667 6.667050 6.667407 2.850251 2.448984 2.454339 1.414137 1.413289 0.000000 2.759943 3.264360 2.185646 1.103681 3.504241 3.281273 2.213030 3.992543 2.751408 3.380110 3.547674 4.494527 4.620023 5.023024 0.000000 3.448055 3.866099 2.187938 1.104535 2.779510 3.287335 2.216949 3.378519 2.832616 2.881640 4.118102 4.172036 5.103380 5.133912 1.776241 0.000000 3.448160 3.865860 2.187804 2.778577 1.104480 3.286184 3.376012 2.216734 2.833197 2.876876 4.123047 4.169408 5.107970 5.135402 3.770531 2.550318 0.000000 2.761182 3.265947 2.185706 3.504178 1.103679 3.281904 3.992207 2.213000 2.750971 3.371225 3.555817 4.487938 4.626476 5.023096 4.337902 3.770889 1.776352 0.000000 3.259098 2.122419 3.670629 3.504659 3.504556 1.100305 2.217206 2.217165 5.189101 6.120944 5.949090 7.491870 7.351643 8.033554 4.170361 4.229354 4.228212 4.171232 0.000000 3.867367 3.446181 3.311251 2.219044 3.372372 2.178839 1.105386 2.768564 4.628652 5.060923 5.770869 6.434197 7.005633 7.297087 2.963184 2.374224 3.475462 4.444514 2.578424 0.000000 3.268399 2.763123 3.304425 2.207739 3.992456 2.185259 1.103933 3.502277 4.569000 5.347964 5.368070 6.633592 6.649005 7.205107 2.354220 2.953401 4.447833 4.936805 2.502969 1.780241 0.000000 3.267109 2.762197 3.303837 3.992826 2.207746 2.185166 3.502287 1.103947 4.568178 5.342746 5.372048 6.629397 6.652304 7.204707 4.936308 4.450031 2.953983 2.354299 2.503250 3.762672 4.340129 0.000000 3.867527 3.446017 3.312188 3.374634 2.219058 2.178762 2.769174 1.105339 4.629639 5.059325 5.774367 6.433310 7.008896 7.298429 4.446414 3.479826 2.374128 2.962612 2.577857 2.531960 3.762782 1.780145 0.000000 4.239462 5.121375 2.755948 3.013638 3.004051 4.896418 4.362697 4.356757 2.187588 1.097315 3.440460 2.167851 3.912921 3.435994 3.455982 2.398235 2.386543 3.440618 5.958910 4.572283 5.194032 5.184985 4.567926 0.000000 2.352320 3.576159 2.761777 3.886203 3.893917 4.694025 4.884119 4.889579 2.164420 3.425728 1.092964 3.917411 2.187097 3.449446 3.719955 4.577993 4.585002 3.733622 5.611240 5.855312 5.203876 5.211517 5.860407 4.337666 0.000000 5.949160 7.075267 4.726312 5.171517 5.166268 7.176374 6.665029 6.661325 3.452612 2.175791 3.920551 1.096051 3.436570 2.180507 5.235377 4.671095 4.666078 5.225283 8.269559 6.982096 7.356732 7.350288 6.979797 2.488634 5.013411 0.000000 4.807446 6.070520 4.745444 5.740798 5.746627 7.060691 7.037284 7.041493 3.446768 3.911846 2.174645 3.435612 1.096149 2.177932 5.427826 6.100371 6.106671 5.437781 8.044601 7.902598 7.383374 7.389099 7.907084 5.009070 2.517492 4.345061 0.000000 6.177194 7.458140 5.474645 6.235343 6.235988 8.045195 7.741713 7.742109 3.946118 3.443081 3.448063 2.182245 2.182871 1.095867 6.028769 6.142774 6.144368 6.028883 9.128113 8.355255 8.256623 8.256281 8.356647 4.339776 4.358077 2.515511 2.513945 0.000000 C12H14N2 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 0 172.1418 AuxInfo=1/0/N:14,12,13,10,11,7,8,4,5,9,6,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,13.2,14.2/rA:28N2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s4s6;s5s6;s3;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7603921 0.4489630 0.4190526 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= 6328 NPrTT= 32214 LenC2= 5994 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.64D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.142941173684 -574.203516639189 -0.060575465504 -574.333793163786 -0.130276524598 -574.339322536678 -0.005529372892 -574.344784485930 -0.005461949251 -574.346517579936 -0.001733094006 -574.346618308567 -0.000100728631 -574.346629935408 -0.000011626842 -574.346483702378 0.000146233030 -574.346483999396 -0.000000297018 -574.346484011370 -0.000000011974 -574.346484188575 -0.000000177205 -574.346484198799 -0.000000010224 -574.346484199203 -0.000000000403 -574.346484199261 -0.000000000058 -574.346484199272 -0.000000000011 -574.346484199266 0.000000000006 -574.346484199 17 5.713621428324e+02 -3.070371198649e+03 1.056526004475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 2.74D+02 7.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 1.01D+02 3.65D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 2.36D-01 7.14D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.11D-04 1.41D-03. 50 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 3.08D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 4.43D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 1.31D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.207 1.301 125.925 -0.003 -0.051 87.872 307.312 -0.205 264.319 0.011 -0.274 138.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.100S 2017-07-21T20:52:10.000+02:00 -14.03867 -14.03741 -9.94665 -9.93480 -9.91254 -9.91143 -9.91142 -9.91023 -9.91022 -9.90476 -9.90412 -9.90279 -9.90160 -9.89493 -0.94652 -0.78122 -0.75748 -0.73006 -0.68787 -0.67045 -0.66296 -0.58114 -0.57875 -0.56680 -0.53583 -0.52868 -0.47167 -0.45643 -0.44220 -0.42980 -0.42543 -0.39586 -0.39203 -0.37285 -0.36798 -0.36188 -0.35898 -0.35492 -0.33638 -0.33115 -0.31514 -0.31370 -0.29687 -0.29551 -0.29451 -0.27880 -0.25999 -0.22240 -0.21676 -0.17153 -0.08480 -0.03630 -0.03225 0.06290 0.07947 0.08421 0.09412 0.09791 0.11096 0.11145 0.12058 0.12492 0.13257 0.13905 0.14576 0.15074 0.15370 0.16669 0.17970 0.18117 0.18488 0.20081 0.20833 0.21653 0.23261 0.23581 0.24394 0.26207 0.26232 0.26518 0.28029 0.28722 0.29429 0.29884 0.30788 0.30829 0.32365 0.32812 0.32994 0.34243 0.35577 0.36644 0.36784 0.37428 0.38337 0.38406 0.39687 0.40215 0.41184 0.41786 0.41827 0.42720 0.44133 0.45152 0.47981 0.48510 0.49110 0.49924 0.50282 0.52565 0.54765 0.55379 0.56001 0.59478 0.60221 0.62570 0.62997 0.64613 0.64680 0.66472 0.67521 0.70492 0.72610 0.74401 0.76693 0.84005 0.89179 0.90795 0.92130 0.93663 0.96039 0.97443 0.98631 0.98714 1.02827 1.03647 1.04729 1.07151 1.07847 1.10594 1.14730 1.16492 1.17738 1.18624 1.23512 1.25089 1.27216 1.29618 1.32037 1.39531 1.43704 1.50848 1.55266 1.59532 22.33122 22.49524 22.56188 22.57510 22.58021 22.60942 22.63697 22.66204 22.68405 22.69188 22.74512 22.78788 31.38032 31.59408 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 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 -0.076247 -0.037518 0.084051 -0.498934 -0.498606 -0.266672 -0.446738 -0.447179 0.403100 -0.389248 -0.419468 -0.255694 -0.222306 -0.242688 0.255940 0.220918 0.220586 0.255953 0.253354 0.212954 0.245073 0.245218 0.212949 0.217317 0.299026 0.222618 0.224991 0.227251 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 -0.076247 -0.037518 0.084051 -0.022077 -0.022068 -0.013318 0.011289 0.010989 0.403100 -0.171930 -0.120442 -0.033077 0.002684 -0.015437 0.00000 -2.60725340e-01 -1.47370426e+00 1.03685386e-02 1.79206915e+02 1.30116002e+00 1.25924739e+02 -2.97565724e-03 -5.11316272e-02 8.78723499e+01 -0.0002 0.0003 0.0007 3.9771 11.0353 14.8611 30.7305 95.2654 107.9125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8202 95.1377 107.8205 143.2680 233.4407 265.0137 289.9290 323.2865 354.3935 402.7441 415.8191 436.2766 530.7834 577.7761 618.2669 628.2164 661.0065 677.2630 708.5987 766.8226 768.9198 785.7145 786.2901 858.0275 859.7155 885.6062 913.7392 918.5024 932.4656 948.3550 982.3205 989.5531 1000.1482 1007.7803 1032.3440 1041.5979 1046.4282 1076.3421 1086.1197 1095.2284 1146.2905 1171.2476 1187.6593 1198.0800 1205.6430 1231.5144 1238.7871 1252.2955 1270.4679 1282.4046 1314.3485 1317.1801 1330.1637 1331.7294 1375.8517 1431.2461 1447.3170 1456.4846 1460.2687 1468.6510 1482.4452 1483.7014 1588.6522 1613.0527 2999.8158 3000.6518 3015.4150 3017.3823 3055.1841 3057.2430 3079.1666 3082.6746 3085.9028 3112.1193 3125.3206 3138.5591 3157.2608 3175.0773 3.8305 3.0666 1.9965 3.4000 1.8279 4.2434 5.4196 2.7929 4.3904 2.8622 3.9278 6.8536 3.1854 4.8541 6.3222 7.4170 4.7238 6.1406 1.7673 1.8600 3.2604 2.0946 1.3597 1.2532 4.4750 2.2378 2.0253 3.0143 1.6658 1.8366 1.3549 6.2416 6.6229 1.3223 2.1841 2.4381 3.3246 1.7259 2.0256 1.9471 1.2826 1.0526 1.1251 1.1997 1.3173 1.8668 1.2395 1.5184 1.3726 1.3819 1.4840 1.4013 1.3490 1.5712 7.5380 2.4144 3.8893 1.0758 1.0834 1.0881 1.8469 1.3341 6.2012 6.1222 1.0597 1.0599 1.0621 1.0621 1.1034 1.1033 1.1040 1.0963 1.0965 1.0863 1.0871 1.0934 1.0987 1.0956 0.0017 0.0164 0.0137 0.0411 0.0587 0.1756 0.2684 0.1720 0.3249 0.2735 0.4001 0.7686 0.5287 0.9547 1.4239 1.7246 1.2161 1.6595 0.5228 0.6444 1.1358 0.7619 0.4953 0.5436 1.9488 1.0341 0.9963 1.4983 0.8534 0.9732 0.7703 3.6010 3.9032 0.7913 1.3714 1.5585 2.1449 1.1781 1.4079 1.3761 0.9929 0.8507 0.9350 1.0146 1.1282 1.6681 1.1207 1.4029 1.3054 1.3390 1.5105 1.4325 1.4063 1.6418 8.4071 2.9140 4.8001 1.3446 1.3612 1.3828 2.3913 1.7304 9.2211 9.3855 5.6186 5.6230 5.6900 5.6972 6.0683 6.0756 6.1673 6.1381 6.1518 6.1991 6.2561 6.3458 6.4527 6.5077 1.7984 0.1911 0.1433 3.8222 0.1605 0.5053 0.4713 0.9648 6.6786 0.0050 0.9421 0.1379 18.0761 1.4488 0.4575 2.3351 0.2278 0.5797 52.6311 49.7303 6.6777 3.7073 3.0761 0.2691 0.9146 0.4349 7.2259 0.2406 0.1640 0.3294 0.1821 0.1359 17.0679 1.0113 3.2937 6.0394 0.4871 7.0749 0.0707 8.5817 3.9959 0.6725 3.3874 2.3220 1.3886 0.7719 0.6860 3.8138 3.6641 0.7310 14.9836 11.3214 2.0024 13.6871 0.6370 2.8759 10.3510 0.1292 3.3905 10.3457 20.9427 13.5794 1.5633 11.3192 69.6096 5.8966 38.6551 24.3788 2.2171 1.5998 29.2915 37.7773 43.2099 12.8998 2.3699 37.6726 28.1259 9.8642 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 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.04 0.04 0.09 0.03 -0.04 -0.09 0.03 0.00 0.00 0.02 0.04 0.09 0.07 -0.04 -0.09 0.07 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 0.23 0.00 0.00 0.06 0.06 0.16 -0.02 0.05 0.10 0.10 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