Gaussian 09 GINC-KIMIK2019 CBGUSER 000090542 EM64L-G09RevD.01 30-Jun-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 152.10909999999996 0 1 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30635.inp" -scrdir="/scratch/" chk=000090542.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 000090542 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 10 4 9 10 12 29 30 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 27 28 1.2335 1.4641 1.4569 1.3926 1.4579 1.0191 1.0192 1.5249 1.0955 1.0963 1.5272 1.0969 1.0968 1.5268 1.0973 1.097 1.5248 1.0971 1.0968 1.5162 1.0945 1.0975 1.5275 1.0966 1.0963 1.5314 1.098 1.0982 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 9 12 12 29 2 2 2 5 5 13 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 8 8 19 7 7 7 10 10 21 2 2 2 11 11 23 1 1 2 9 9 9 12 12 25 3 3 3 11 11 27 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 29 30 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 8 8 12 25 26 25 26 26 11 27 28 27 28 28 116.4869 123.5758 119.9365 109.3948 109.6494 106.3155 112.3249 108.8567 108.6529 110.9796 109.23 106.609 113.2809 108.4438 110.4407 107.5848 109.9554 106.8809 114.499 109.4125 108.3938 109.3886 108.521 106.3004 113.5178 107.6473 109.7141 108.3241 110.5824 106.7807 112.0079 112.4432 108.4865 110.4596 106.805 106.2933 112.5488 108.8759 108.7806 108.8158 110.9883 106.6397 124.2108 119.4757 116.3114 114.3997 108.9717 108.9689 108.9981 109.2219 105.941 111.9456 108.899 109.1312 109.6058 109.6822 107.4679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 29 29 29 30 30 30 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 21 21 22 22 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 13 14 5 13 14 11 23 24 11 23 24 1 8 1 8 11 27 28 11 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 12 25 26 12 25 26 12 25 26 3 27 28 3 27 28 3 27 28 -108.9535 127.7313 12.0043 71.3784 -51.9368 -167.6638 -86.0924 153.1748 37.3315 93.5886 -27.1443 -142.9876 176.2202 -4.319 -3.437 176.0238 176.4276 -62.219 54.8191 60.1995 -178.447 -61.4089 -80.4793 160.1667 43.3605 41.6383 -77.7156 165.4782 158.8953 39.5414 -77.2649 60.4925 -62.6963 -178.2145 -179.6618 57.1494 -58.3689 -63.6123 173.1989 57.6807 -63.6884 176.4275 60.5897 59.5132 -60.3709 -176.2087 175.0886 55.2045 -60.6333 85.4173 -39.6729 -156.9412 -155.0839 79.8258 -37.4424 -38.3892 -163.4795 79.2522 113.1031 -66.3846 -120.7193 59.793 -5.5384 174.9739 178.5742 56.3023 -58.8651 -60.6586 177.0696 61.9022 56.3892 -65.8827 178.9499 -179.4331 59.6219 -58.142 -57.1756 -178.1206 64.1155 58.1437 -62.8013 179.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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= 5886 NPrTT= 29226 LenC2= 5523 LenP2D= 18806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.28D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00339 0.00403 0.00612 0.00683 0.00823 0.00935 0.01076 0.01172 0.02068 0.02386 0.02659 0.03608 0.03641 0.03939 0.04197 0.04428 0.04566 0.04761 0.04780 0.04821 0.05068 0.05361 0.05403 0.05650 0.05938 0.06307 0.07235 0.08170 0.08523 0.08596 0.08751 0.08841 0.09386 0.09606 0.09647 0.09823 0.10662 0.12113 0.12492 0.12675 0.12820 0.12870 0.14308 0.15927 0.16009 0.16728 0.21491 0.21896 0.22252 0.22348 0.23320 0.24928 0.26655 0.28432 0.28708 0.29250 0.29365 0.29819 0.29982 0.30635 0.33471 0.33832 0.33902 0.33947 0.33997 0.34008 0.34024 0.34035 0.34055 0.34065 0.34082 0.34099 0.34179 0.34210 0.34295 0.34819 0.35271 0.36827 0.37260 0.44084 0.44491 0.48022 0.79913 RFO step: Lambda=-1.89500342D-07. 1 2 0.00107507 0.00000089 0.00000085 0.00000048 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 A57 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 2.40801 2.79892 2.79892 2.63000 2.78763 1.93467 1.93647 2.92755 2.09607 2.08712 2.92148 2.09528 2.09362 2.92346 2.09894 2.09370 2.93873 2.09274 2.09354 2.89783 2.09633 2.08348 2.92104 2.08629 2.09648 2.91565 2.10001 2.08683 2.09180 2.11693 2.05730 2.15333 2.07252 2.00431 1.99230 1.95785 1.99545 1.92594 1.86110 1.90987 1.90664 1.85938 1.98790 1.88862 1.89587 1.89399 1.92742 1.86582 2.00791 1.89440 1.90252 1.89450 1.90214 1.85648 1.99809 1.88887 1.92283 1.88685 1.90372 1.85796 1.99332 1.90842 1.91764 1.93134 1.83398 1.87452 1.97468 1.86500 1.89521 1.91199 1.92279 1.89169 2.12283 2.11150 2.04865 1.95244 1.91811 1.91556 1.90412 1.90124 1.87044 1.93176 1.88438 1.98707 1.89920 1.89782 1.86065 -1.95377 2.16782 0.15520 1.19684 -0.96476 -2.97737 -1.36663 2.81090 0.77377 1.76637 -0.33928 -2.37641 3.12738 -0.03575 -0.00512 3.11493 -2.90591 -0.82893 1.23329 1.08116 -3.12505 -1.06282 -1.39240 2.78310 0.76351 0.77778 -1.32990 2.93369 2.80724 0.69956 -1.32003 1.02977 -1.09613 -3.11131 3.13444 1.00855 -1.00664 -1.10893 3.04836 1.03318 -1.05331 3.12449 1.09964 1.07253 -1.03285 -3.05771 3.08757 0.98218 -1.04267 1.42557 -0.74903 -2.80226 -2.75111 1.35747 -0.69576 -0.73761 -2.91222 1.31774 1.97382 -1.14638 -2.14702 1.01597 -0.12884 3.03415 3.12166 1.00376 -1.04903 -1.08277 3.08252 1.02972 0.99666 -1.12123 3.10916 -3.10833 1.10686 -0.91334 -0.98237 -3.05037 1.21262 1.05408 -1.01392 -3.03412 0.00016 -0.00004 0.00005 -0.00005 0.00016 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00024 -0.00007 0.00008 0.00007 0.00070 0.00021 0.00022 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00006 -0.00004 0.00010 0.00000 0.00006 -0.00014 0.00002 -0.00003 0.00013 -0.00002 0.00006 0.00001 -0.00006 -0.00005 0.00000 -0.00010 0.00010 0.00002 -0.00011 -0.00081 -0.00089 -0.00030 0.00004 0.00001 -0.00006 -0.00009 0.00012 -0.00001 -0.00017 -0.00012 0.00003 0.00012 0.00008 0.00006 0.00008 -0.00010 0.00010 -0.00006 -0.00011 0.00009 -0.00002 0.00007 0.00005 -0.00002 -0.00006 -0.00002 -0.00031 -0.00015 0.00006 0.00010 0.00010 0.00025 0.00004 -0.00023 -0.00006 0.00002 -0.00013 0.00037 -0.00007 -0.00005 0.00011 -0.00039 0.00006 0.00010 0.00009 -0.00017 0.00034 -0.00034 -0.00032 -0.00029 0.00024 0.00047 0.00027 0.00092 0.00100 0.00105 -0.00014 -0.00006 -0.00001 0.00035 0.00046 0.00018 0.00136 0.00147 0.00119 0.00072 0.00033 -0.00035 -0.00074 -0.00029 -0.00038 -0.00043 0.00187 0.00178 0.00173 0.00009 0.00013 0.00010 0.00006 0.00010 0.00007 0.00006 0.00010 0.00007 0.00009 0.00018 0.00008 -0.00009 0.00001 -0.00009 0.00011 0.00020 0.00010 -0.00031 -0.00033 -0.00037 -0.00043 -0.00045 -0.00049 -0.00041 -0.00043 -0.00047 0.00009 0.00030 0.00006 0.00016 0.00037 0.00013 0.00009 0.00030 0.00006 -0.00055 -0.00017 -0.00091 -0.00052 -0.00052 -0.00013 -0.00028 -0.00017 -0.00068 -0.00052 -0.00042 -0.00093 -0.00014 -0.00003 -0.00054 -0.00063 -0.00019 -0.00090 -0.00075 -0.00031 -0.00102 -0.00038 0.00005 -0.00066 0.00002 -0.00009 0.00009 -0.00012 0.00030 0.00002 -0.00001 0.00005 -0.00002 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-0.00018 0.00012 -0.00024 0.00007 0.00010 0.00005 -0.00024 0.00029 -0.00025 -0.00025 -0.00025 0.00011 0.00031 0.00036 0.00114 0.00119 0.00122 -0.00045 -0.00040 -0.00036 0.00044 0.00063 0.00033 0.00195 0.00214 0.00184 0.00110 0.00105 -0.00049 -0.00055 -0.00089 -0.00106 -0.00093 0.00261 0.00244 0.00257 -0.00006 0.00005 0.00001 -0.00008 0.00003 -0.00001 -0.00011 0.00000 -0.00004 -0.00002 0.00005 0.00007 -0.00016 -0.00009 -0.00007 -0.00006 0.00001 0.00003 0.00009 0.00012 0.00007 -0.00001 0.00002 -0.00003 -0.00007 -0.00004 -0.00009 0.00004 0.00013 -0.00004 0.00000 0.00009 -0.00008 -0.00002 0.00007 -0.00010 -0.00090 -0.00085 -0.00120 -0.00115 -0.00077 -0.00072 -0.00022 -0.00017 -0.00061 -0.00052 -0.00046 -0.00091 -0.00020 -0.00015 -0.00060 -0.00057 -0.00018 -0.00083 -0.00061 -0.00022 -0.00087 -0.00037 0.00002 -0.00063 2.40827 2.79876 2.79909 2.62995 2.78862 1.93490 1.93668 2.92763 2.09607 2.08713 2.92145 2.09527 2.09363 2.92343 2.09897 2.09369 2.93891 2.09273 2.09356 2.89757 2.09631 2.08344 2.92119 2.08622 2.09649 2.91557 2.09990 2.08676 2.09174 2.11670 2.05732 2.15325 2.07259 2.00316 1.99118 1.95704 1.99546 1.92595 1.86110 1.90982 1.90671 1.85935 1.98780 1.88857 1.89590 1.89398 1.92752 1.86586 2.00803 1.89429 1.90261 1.89445 1.90209 1.85647 1.99804 1.88886 1.92294 1.88687 1.90367 1.85796 1.99294 1.90827 1.91764 1.93157 1.83411 1.87473 1.97473 1.86477 1.89524 1.91194 1.92267 1.89204 2.12290 2.11132 2.04877 1.95220 1.91818 1.91566 1.90417 1.90100 1.87073 1.93151 1.88413 1.98682 1.89931 1.89813 1.86100 -1.95264 2.16901 0.15642 1.19639 -0.96515 -2.97774 -1.36619 2.81153 0.77411 1.76833 -0.33714 -2.37456 3.12849 -0.03470 -0.00561 3.11438 -2.90680 -0.82999 1.23237 1.08376 -3.12260 -1.06025 -1.39246 2.78315 0.76352 0.77770 -1.32987 2.93368 2.80713 0.69956 -1.32007 1.02974 -1.09608 -3.11125 3.13428 1.00846 -1.00671 -1.10899 3.04837 1.03320 -1.05322 3.12461 1.09971 1.07252 -1.03284 -3.05774 3.08750 0.98214 -1.04277 1.42561 -0.74890 -2.80230 -2.75111 1.35756 -0.69584 -0.73763 -2.91215 1.31764 1.97292 -1.14723 -2.14822 1.01482 -0.12961 3.03343 3.12144 1.00359 -1.04965 -1.08329 3.08205 1.02881 0.99646 -1.12138 3.10856 -3.10890 1.10668 -0.91417 -0.98298 -3.05059 1.21175 1.05371 -1.01390 -3.03475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000023 0.004313 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.336716e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 10 4 9 10 12 29 30 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 11 23 24 12 25 26 27 28 1.2743 1.4811 1.4811 1.3917 1.4752 1.0238 1.0247 1.5492 1.1092 1.1045 1.546 1.1088 1.1079 1.547 1.1107 1.1079 1.5551 1.1074 1.1079 1.5335 1.1093 1.1025 1.5457 1.104 1.1094 1.5429 1.1113 1.1043 1.1069 1.1202 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 9 12 12 29 2 2 2 5 5 13 4 4 4 6 6 15 5 5 5 7 7 17 6 6 6 8 8 19 7 7 7 10 10 21 2 2 2 11 11 23 1 1 2 9 9 9 12 12 25 3 3 3 11 11 27 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 29 30 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 2 8 8 12 25 26 25 26 26 11 27 28 27 28 28 117.8745 123.3769 118.7466 114.8387 114.1503 112.1763 114.3307 110.3483 106.6332 109.4274 109.2427 106.5346 113.8985 108.2098 108.6251 108.5175 110.4333 106.9036 115.0448 108.5409 109.0066 108.547 108.9847 106.3683 114.4823 108.2241 110.1703 108.1086 109.0749 106.4532 114.2089 109.3444 109.8728 110.6575 105.0794 107.402 113.1409 106.8567 108.5876 109.5488 110.1679 108.3859 121.6292 120.98 117.379 111.8668 109.8998 109.7536 109.0981 108.9329 107.1685 110.6816 107.9671 113.8506 108.8164 108.7372 106.6072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 29 29 29 30 30 30 2 2 2 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 21 21 22 22 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 5 13 14 11 23 24 11 23 24 1 8 1 8 11 27 28 11 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 12 25 26 12 25 26 12 25 26 3 27 28 3 27 28 3 27 -111.9429 124.2069 8.8923 68.5738 -55.2765 -170.591 -78.3021 161.0527 44.3339 101.2058 -19.4394 -136.1582 179.1859 -2.0485 -0.2931 178.4724 -166.4965 -47.4942 70.6625 61.9456 -179.0521 -60.8954 -79.7787 159.4601 43.746 44.5636 -76.1976 168.0883 160.8431 40.0819 -75.6322 59.0013 -62.8035 -178.2651 179.5903 57.7855 -57.6761 -63.5369 174.6582 59.1966 -60.3501 179.0203 63.0046 61.4515 -59.1782 -175.1938 176.9046 56.275 -59.7407 81.6794 -42.9162 -160.5575 -157.6271 77.7773 -39.864 -42.2621 -166.8577 75.501 113.0914 -65.6827 -123.0152 58.2108 -7.3822 173.8437 178.8578 57.5112 -60.1052 -62.0383 176.6151 58.9988 57.1047 -64.2419 178.1417 -178.0944 63.4182 -52.3306 -56.2859 -174.7734 69.4778 60.3943 -58.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322211 0.000000 5.654858 4.959997 0.000000 3.660281 1.464073 5.606933 0.000000 4.342716 2.482922 6.948249 1.524889 0.000000 4.426080 3.221983 8.053100 2.549251 1.527242 0.000000 3.406469 3.075663 8.006586 3.099957 2.568536 1.526777 0.000000 2.379306 2.471908 7.050375 2.879412 3.135058 2.552282 1.524836 0.000000 2.824473 1.456912 3.854204 2.483694 3.483928 4.509255 4.397064 3.828697 0.000000 1.233511 1.392640 5.722106 2.517572 3.194772 3.305108 2.521285 1.516238 2.467203 0.000000 3.527073 2.482440 2.477794 3.274391 4.600934 5.616766 5.535536 4.663071 1.527472 3.339803 0.000000 4.672381 3.859890 1.457949 4.621317 5.826749 6.969624 6.906402 6.109211 2.571147 4.701967 1.531358 0.000000 3.929372 2.092923 5.911574 1.095478 2.172912 2.687678 3.221597 2.747151 3.243485 2.763546 3.689017 5.136619 0.000000 4.402857 2.090953 5.093773 1.096297 2.151363 3.456473 4.163168 3.947935 2.490637 3.385499 3.019686 4.167785 1.757415 0.000000 5.398529 3.385827 7.392409 2.141695 1.096905 2.132582 3.483943 4.107716 4.227391 4.232886 5.201463 6.341723 2.608148 2.340787 0.000000 4.318801 2.634038 6.967476 2.167125 1.096792 2.163050 2.853861 3.565737 3.316915 3.349342 4.654435 5.704486 3.070576 2.609041 1.762061 0.000000 4.935298 3.702234 8.321648 2.815376 2.156480 1.097264 2.155768 2.793796 5.065051 3.769680 5.953098 7.379831 2.524546 3.672594 2.435890 3.064073 0.000000 5.285980 4.161413 8.973150 3.477249 2.143154 1.096971 2.144394 3.479012 5.337891 4.245193 6.546989 7.825842 3.711024 4.257284 2.428230 2.459897 1.755849 0.000000 4.151073 4.128108 9.013449 4.098709 3.483969 2.133131 1.097092 2.140238 5.466725 3.414656 6.557108 7.950839 4.053162 5.166112 4.257522 3.807639 2.457416 2.410043 0.000000 3.274720 3.173450 8.020190 3.474053 2.826583 2.159615 1.096850 2.168908 4.255371 2.628931 5.570173 6.801436 3.886439 4.448678 3.802453 2.672741 3.063099 2.477049 1.761115 0.000000 3.099771 2.766326 7.035626 2.793840 3.269697 2.704692 2.190271 1.094484 4.167772 2.158013 4.737867 6.255448 2.249561 3.802814 4.059985 3.978529 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85926 0.96877 0.84153 1.23872 1.10612 1.06349 0.39187 0.26992 0.37158 1.15917 0.83109 0.82099 0.66866 1.00901 0.96275 1.12429 0.16343 0.01507 0.32596 1.15941 0.83098 0.84688 0.78870 0.92282 1.15664 0.98028 0.15039 0.45337 0.22508 1.17428 0.81422 0.73538 0.62122 0.91837 0.82153 0.91744 0.11659 0.11606 0.17998 1.17426 0.81420 0.72778 0.59703 0.86660 0.90922 0.90525 0.03173 0.16287 0.18493 1.17427 0.81424 0.72647 0.59812 0.88576 0.87278 0.91580 0.14161 0.08002 0.20399 1.17425 0.81426 0.72559 0.61077 0.90039 0.87148 0.90733 0.15146 0.07069 0.17383 1.17420 0.81411 0.72663 0.63878 0.86524 0.94366 0.89931 0.09566 0.20311 0.14804 1.17425 0.81423 0.73282 0.62703 0.79854 0.96902 0.89455 0.02867 0.22756 0.14774 1.17449 0.81408 0.79032 0.22887 0.88566 0.84610 0.77555 0.09557 0.07450 0.15321 1.17426 0.81419 0.72895 0.58785 0.85761 0.93813 0.88407 0.02848 0.17990 0.14321 1.17428 0.81430 0.73169 0.60813 0.83699 0.94273 0.86927 0.07425 0.26090 0.11833 0.51958 0.26086 0.52002 0.25566 0.51852 0.28191 0.51589 0.26435 0.51893 0.28001 0.51992 0.26541 0.51931 0.26568 0.51661 0.26582 0.51607 0.27722 0.51289 0.23884 0.51330 0.23320 0.52064 0.27439 0.51956 0.30465 0.51260 0.22974 0.52038 0.25479 0.52457 0.29742 0.51190 0.22546 0.51140 0.24281 0.8392 -5.5106 -0.1260 5.5756 -65.9616 -81.5680 -73.2525 8.3561 -4.9825 0.1127 7.6324 -7.9740 0.3416 8.3561 -4.9825 0.1127 -16.7066 -13.8414 0.7338 2.5863 -31.3817 19.1805 4.6980 2.4218 -6.0366 -11.1440 -2736.7432 -711.9412 -218.2528 209.2118 -85.7084 -0.4328 -8.3891 4.5789 7.2706 -601.5735 -545.9261 -146.8429 43.0986 0.8752 6.0823 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 0 152.10909999999996 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328248 0.000000 5.799235 5.008031 0.000000 3.695294 1.481125 5.604767 0.000000 4.408064 2.546458 6.980252 1.549192 0.000000 4.528853 3.301882 8.130182 2.594337 1.545981 0.000000 3.523213 3.161983 8.151429 3.150567 2.609269 1.547031 0.000000 2.446817 2.500269 7.168048 2.914813 3.178507 2.608765 1.555108 0.000000 2.780536 1.481123 3.858414 2.537470 3.604817 4.635905 4.524541 3.868819 0.000000 1.274266 1.391735 5.839373 2.529569 3.235465 3.368871 2.593383 1.533464 2.472528 0.000000 3.638502 2.526367 2.482789 3.273262 4.654141 5.703049 5.670501 4.752580 1.545747 3.433584 0.000000 4.710188 3.886915 1.475151 4.639045 5.891523 7.059887 7.030048 6.176746 2.558590 4.757285 1.542893 0.000000 4.030355 2.136953 5.909021 1.109193 2.184810 2.731175 3.286174 2.829108 3.297986 2.825816 3.683210 5.156316 0.000000 4.409218 2.085675 5.022902 1.104454 2.178901 3.509790 4.219556 3.987436 2.509015 3.386121 2.954520 4.137803 1.774095 0.000000 5.469493 3.445637 7.369238 2.168626 1.108777 2.169851 3.540450 4.172196 4.340365 4.281067 5.216361 6.378403 2.608890 2.371110 0.000000 4.351909 2.681956 7.003023 2.173418 1.107897 2.193950 2.905411 3.595582 3.435978 3.372437 4.716877 5.767719 3.083399 2.604925 1.780779 0.000000 5.044073 3.766382 8.362322 2.852409 2.171584 1.110713 2.172582 2.857160 5.166712 3.828933 6.001281 7.441819 2.549299 3.726572 2.470279 3.096677 0.000000 5.402193 4.259191 9.061245 3.534506 2.175605 1.107938 2.176240 3.546000 5.492982 4.324612 6.652610 7.936606 3.758942 4.321648 2.475436 2.514340 1.776176 0.000000 4.282174 4.213883 9.159673 4.151989 3.536344 2.165936 1.107430 2.171482 5.594524 3.489722 6.689260 8.075650 4.110558 5.228795 4.327865 3.882984 2.475427 2.461695 0.000000 3.385541 3.294126 8.225394 3.554262 2.897462 2.191480 1.107855 2.184436 4.431423 2.714197 5.766614 6.979522 3.978952 4.531312 3.885396 2.755936 3.095435 2.514489 1.774464 0.000000 3.188561 2.798499 7.137895 2.831892 3.302530 2.737116 2.189032 1.109332 4.210562 2.186865 4.806672 6.319993 2.326500 3.857128 4.113501 4.005455 2.547412 3.761764 2.622079 3.089625 0.000000 2.480257 3.365984 7.727936 3.985574 4.244404 3.524296 2.190799 1.102529 4.580244 2.108737 5.405991 6.768679 3.856552 5.034496 5.247529 4.569745 3.734019 4.332362 2.383097 2.623124 1.782629 0.000000 2.299770 2.088282 4.180766 3.415573 4.295125 5.134730 4.720164 4.019982 1.104017 2.505523 2.179503 2.816888 4.156405 3.559943 5.152245 3.962723 5.770161 5.943119 5.739737 4.436135 4.573391 4.512803 0.000000 3.684672 2.114722 4.147548 2.690224 3.454272 4.721570 4.865329 4.532798 1.109409 3.273529 2.191484 2.789184 3.651123 2.372613 4.019428 3.073183 5.347732 5.428344 5.970531 4.667343 4.898004 5.342973 1.795074 0.000000 4.365869 2.774588 2.700222 2.993217 4.439850 5.568070 5.799357 4.961978 2.189436 3.872068 1.111276 2.176564 3.242918 2.432694 4.800361 4.686698 5.715352 6.518787 6.802945 6.049387 4.803145 5.742982 3.099101 2.559391 0.000000 3.313794 2.789146 2.727334 3.697918 5.146620 5.960098 5.717955 4.554405 2.182350 3.293530 1.104304 2.169252 3.864688 3.626553 5.805625 5.320159 6.163173 6.983280 6.646025 5.897104 4.543869 5.036767 2.507081 3.102414 1.782950 0.000000 4.474083 4.192622 2.099705 5.208412 6.384568 7.445673 7.205658 6.310856 2.817676 4.810447 2.169682 1.106931 5.773156 4.878773 7.001678 6.148338 7.916448 8.307464 8.224995 7.034938 6.599638 6.758948 2.624654 3.163493 3.084714 2.476200 0.000000 5.236086 4.123695 2.183434 4.694356 5.759139 7.071971 7.200471 6.566658 2.732407 5.167138 2.178498 1.120231 5.372125 4.038793 6.133257 5.504635 7.535323 7.843538 8.287778 7.067177 6.764631 7.257566 3.080735 2.494405 2.565805 3.087449 1.785786 0.000000 6.530263 5.903516 1.023785 6.560556 7.891346 9.065551 9.049041 8.071538 4.657100 6.691292 3.399691 2.119671 6.912695 5.961571 8.280521 7.835106 9.342044 9.973745 10.064935 9.054812 8.095805 8.585981 4.832505 4.870055 3.700246 3.614761 2.386925 2.616011 0.000000 6.306172 5.191497 1.024735 5.522107 6.908691 8.107378 8.300877 7.367763 4.189253 6.153123 2.763802 2.112599 5.735325 4.815466 7.158178 7.036358 8.242710 9.031951 9.304635 8.472107 7.209084 8.018983 4.733048 4.379492 2.548366 3.107685 2.991809 2.549948 1.700060 0.000000 1.8300978 0.4317981 0.3732131 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= 154 154 154 154 154 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 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= 5886 NPrTT= 29226 LenC2= 5502 LenP2D= 18687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.428309867536 -537.421572443086 0.006737424451 -537.651071658656 -0.229499215571 -537.540828137515 0.110243521141 -537.736462069879 -0.195633932364 -537.758948934751 -0.022486864872 -537.759325673942 -0.000376739191 -537.759393680417 -0.000068006475 -537.759409397730 -0.000015717313 -537.759650228186 -0.000240830456 -537.759650224476 0.000000003710 -537.759650343483 -0.000000119008 -537.759650404781 -0.000000061298 -537.759650417356 -0.000000012575 -537.759650417442 -0.000000000086 -537.759650417478 -0.000000000035 -537.759650417474 0.000000000004 -537.759650417 17 5.357722904478e+02 -2.749830191177e+03 9.277099802649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30178053e-01 -2.16803733e+00 -4.95732983e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029782884 0.039458232 0.022605343 -0.001833812 0.005688500 0.001842503 -0.008299295 0.003349239 -0.009445337 0.000037448 0.002217531 0.000993386 0.006575851 -0.007418768 -0.004349927 0.004429724 -0.002525518 0.006377814 0.009681142 -0.005406637 -0.004407379 0.000092541 0.008312073 -0.000011970 -0.007232586 0.006577095 0.007893443 0.018066155 -0.032962703 -0.020626809 -0.005411188 0.002239252 -0.005379940 0.009828175 0.000353725 0.005531271 0.004148743 -0.002569257 -0.007938286 -0.005679149 -0.001465688 0.000285545 0.000418279 -0.008348092 -0.000424682 -0.003756200 0.000886884 0.005837935 0.001099994 -0.000921971 -0.007734759 0.006105002 -0.003466319 0.003213232 0.006292960 0.003097661 -0.000055765 -0.001727115 0.003095578 0.005893511 0.003043890 -0.006111763 -0.007362353 -0.003562677 0.004431859 -0.000006019 0.000978971 0.005790301 0.003028208 -0.000538469 -0.007617220 0.003243756 0.000261585 -0.006907517 -0.006181972 -0.000789490 0.004963205 -0.000754825 -0.000055731 0.005699393 0.004504856 0.006877668 -0.011291772 0.012412518 -0.011793290 0.004985767 0.003021724 0.002523755 -0.004133070 -0.012005023 0.039458232 0.008999745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.770831854038 -537.770916679787 -0.000084825750 -537.770915392138 0.000001287649 -537.770917187484 -0.000001795345 -537.771166229067 -0.000249041583 -537.771166327856 -0.000000098789 -537.771166332627 -0.000000004771 -537.771166408203 -0.000000075575 -537.771166425286 -0.000000017083 -537.771166425682 -0.000000000396 -537.771166425698 -0.000000000016 -537.771166425707 -0.000000000009 -537.771166426 12 5.350085311798e+02 -2.728958643182e+03 9.178354915921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.712869 -14.019562 -13.967834 -9.980725 -9.937690 -9.921824 -9.917976 -9.902204 -9.899119 -9.898794 -9.896861 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0.946844 0.951808 0.965089 0.982295 0.985162 1.012922 1.038814 1.053138 1.063588 1.084512 1.101080 1.116858 1.131033 1.136129 1.149301 1.161852 1.185526 1.199338 1.240751 1.296533 1.365283 1.393692 1.411211 1.482078 1.536722 1.710581 22.420604 22.501207 22.514120 22.575590 22.603362 22.635651 22.664618 22.669521 22.680882 31.470591 31.519701 41.578476 29.117820 22.046313 22.050125 15.957851 15.958610 15.958258 15.960396 15.957863 15.958708 15.958498 15.955992 15.957321 2.391128 2.066727 1.771467 1.358284 1.505228 1.526957 1.473580 1.579538 1.534618 1.331306 1.304032 1.343252 1.123590 1.188045 1.231908 1.148614 1.105984 1.118099 1.101365 1.295836 1.261832 1.404824 1.362596 1.448700 1.369999 1.430687 1.519845 1.289061 1.150249 1.129810 1.332100 1.492002 2.002227 2.329577 1.643444 2.121986 1.168174 1.165673 1.131145 1.380813 1.100665 1.149080 1.250015 0.982278 1.171473 1.134653 1.203932 1.166840 1.142819 1.278685 1.310909 1.319261 1.596688 1.318145 1.224030 1.366735 1.382222 1.412404 1.357448 1.374570 1.278233 1.566539 1.721916 1.308915 1.303623 1.632149 1.803167 1.292118 1.424934 1.406996 1.238682 1.213042 1.586664 2.066565 1.803417 1.882242 1.851262 1.861121 2.254305 2.098524 1.823305 2.271581 2.009788 2.327019 2.006707 2.573753 2.079675 2.515157 2.661790 2.373936 2.059618 1.887010 2.061956 1.933514 1.926178 2.256643 2.189397 2.231093 2.396742 2.770603 2.740396 2.587006 2.826887 2.847000 2.845551 2.989048 3.094763 3.152604 2.880853 2.651897 2.959382 2.966632 2.995895 2.810910 2.571057 2.728486 2.715469 2.670609 2.693025 2.669032 2.720772 2.700375 2.764311 2.704065 2.872521 2.788926 3.015605 2.839060 3.258995 3.037335 3.661248 5.008974 57.412123 57.408756 57.413570 57.403538 57.398229 57.395033 57.373800 57.378921 57.384240 80.073621 80.073457 105.844851 5.350085311798D+02 PT1310.100S 2017-06-30T14:51:04.000+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 H H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.71287 -14.01956 -13.96783 -9.98072 -9.93769 -9.92182 -9.91798 -9.90220 -9.89912 -9.89879 -9.89686 -9.88788 -0.92687 -0.84308 -0.79329 -0.73485 -0.69068 -0.68903 -0.63162 -0.59839 -0.57505 -0.53193 -0.51434 -0.47645 -0.45237 -0.44040 -0.42998 -0.40788 -0.39872 -0.39330 -0.38471 -0.37741 -0.36129 -0.35824 -0.34049 -0.33162 -0.32158 -0.31274 -0.30490 -0.30387 -0.28987 -0.28581 -0.28151 -0.27755 -0.19347 -0.18230 -0.16885 -0.01045 0.06433 0.07625 0.08254 0.08953 0.09922 0.10111 0.10903 0.11405 0.12340 0.12956 0.13518 0.14073 0.14931 0.15803 0.16286 0.16602 0.17210 0.18514 0.18884 0.19695 0.20397 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0.51332 0.29493 0.51461 0.27481 0.51448 0.27619 0.51208 0.27467 0.50989 0.29280 0.50989 0.24676 0.50701 0.23495 0.51504 0.28675 0.51427 0.31209 0.51059 0.24061 0.51564 0.26646 0.51450 0.31476 0.50316 0.22103 0.50312 0.23937 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 H H H H H H H H H H H H H H H H H H -0.285928 -0.102825 -0.570198 -0.386687 -0.366929 -0.398132 -0.388532 -0.478740 -0.391393 0.179113 -0.331457 -0.382058 0.211854 0.216500 0.195901 0.213300 0.191749 0.210575 0.209337 0.213252 0.197304 0.243351 0.258037 0.198216 0.173636 0.248802 0.217896 0.170740 0.275808 0.257508 0.00000 2.02380962e-01 -1.99650635e+00 -1.81221398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5144 -5.0746 -0.4606 5.1214 -62.5506 -81.3290 -74.5167 5.1554 -4.6146 -0.6781 10.2482 -8.5303 -1.7179 5.1554 -4.6146 -0.6781 -37.9381 -13.5596 -2.1483 0.1208 -14.8337 14.0824 5.8250 1.5492 -9.9906 -11.3477 -2665.3305 -733.1668 -224.7946 106.8498 -59.4718 -13.7205 -26.9238 -2.2860 -9.3796 -607.9504 -570.4525 -152.0597 39.0560 3.9668 2.3474 0 -537.7711664 3.64E-9 5.791E-5 7.6192824,-6.3420362,-1.2772462,3.8329135,-3.4308703,-0.5041417 C01 [X(C9H18N2O1)] 0.202381 -1.9965064 -0.1812214 @ -0.000037995 0.000145236 0.000071453 0.000052296 0.000028680 -0.000063245 -0.000092498 0.000098744 -0.000186243 -0.000027433 0.000048389 0.000011815 0.000025423 -0.000013078 0.000006247 -0.000030087 0.000006999 0.000004570 0.000030728 -0.000046375 0.000028371 -0.000099751 0.000071753 -0.000024833 -0.000038291 -0.000012689 0.000111448 0.000118707 -0.000244233 -0.000060357 -0.000011953 -0.000007278 -0.000090837 0.000148842 -0.000033384 0.000225532 -0.000002610 0.000000677 -0.000002874 -0.000001978 -0.000000404 -0.000006905 -0.000006661 0.000002465 -0.000015240 -0.000006263 -0.000011452 -0.000012024 -0.000003594 -0.000006542 -0.000008289 -0.000002093 -0.000008108 -0.000011332 -0.000002261 -0.000014504 -0.000003849 0.000003775 -0.000002599 -0.000003030 0.000017562 -0.000011839 0.000014563 0.000009567 -0.000015992 0.000015771 0.000012845 0.000000345 -0.000031559 -0.000001372 -0.000002464 -0.000023835 -0.000005600 0.000023544 0.000027433 -0.000013120 0.000003866 0.000030068 -0.000002116 0.000003740 -0.000020723 -0.000016769 0.000034448 -0.000050765 -0.000016725 -0.000011290 0.000046123 -0.000000577 -0.000026656 0.000022545 152.10909999999996 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090542 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25314.inp" -scrdir="/scratch/" chk=000090542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090542 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000080 0.023939 0.008405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.3434681612 156 360 156 47 47 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 0 152.10909999999996 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328247 0.000000 5.799235 5.008030 0.000000 3.695294 1.481125 5.604767 0.000000 4.408064 2.546458 6.980252 1.549192 0.000000 4.528853 3.301882 8.130182 2.594336 1.545981 0.000000 3.523213 3.161983 8.151429 3.150566 2.609269 1.547030 0.000000 2.446817 2.500268 7.168047 2.914813 3.178507 2.608766 1.555109 0.000000 2.780536 1.481123 3.858414 2.537470 3.604817 4.635905 4.524541 3.868819 0.000000 1.274267 1.391734 5.839373 2.529569 3.235464 3.368871 2.593383 1.533464 2.472528 0.000000 3.638502 2.526367 2.482789 3.273262 4.654140 5.703049 5.670501 4.752579 1.545747 3.433584 0.000000 4.710188 3.886914 1.475151 4.639045 5.891523 7.059886 7.030047 6.176746 2.558590 4.757285 1.542893 0.000000 4.030356 2.136953 5.909021 1.109193 2.184810 2.731174 3.286173 2.829108 3.297986 2.825816 3.683210 5.156315 0.000000 4.409218 2.085675 5.022902 1.104454 2.178901 3.509790 4.219556 3.987436 2.509015 3.386120 2.954520 4.137802 1.774095 0.000000 5.469493 3.445637 7.369237 2.168626 1.108777 2.169850 3.540450 4.172196 4.340365 4.281066 5.216360 6.378402 2.608890 2.371111 0.000000 4.351909 2.681957 7.003023 2.173418 1.107897 2.193950 2.905411 3.595583 3.435979 3.372437 4.716877 5.767719 3.083399 2.604925 1.780778 0.000000 5.044073 3.766382 8.362322 2.852409 2.171584 1.110713 2.172582 2.857161 5.166712 3.828933 6.001281 7.441819 2.549299 3.726572 2.470279 3.096677 0.000000 5.402193 4.259191 9.061245 3.534506 2.175605 1.107937 2.176239 3.546001 5.492982 4.324612 6.652610 7.936606 3.758942 4.321648 2.475436 2.514340 1.776176 0.000000 4.282174 4.213884 9.159673 4.151988 3.536344 2.165936 1.107430 2.171482 5.594524 3.489722 6.689260 8.075649 4.110558 5.228795 4.327865 3.882984 2.475427 2.461695 0.000000 3.385541 3.294127 8.225394 3.554262 2.897462 2.191480 1.107856 2.184437 4.431423 2.714197 5.766614 6.979523 3.978953 4.531312 3.885396 2.755936 3.095436 2.514489 1.774464 0.000000 3.188561 2.798499 7.137895 2.831892 3.302529 2.737116 2.189032 1.109332 4.210562 2.186865 4.806672 6.319993 2.326500 3.857128 4.113501 4.005455 2.547412 3.761764 2.622079 3.089626 0.000000 2.480257 3.365983 7.727936 3.985574 4.244404 3.524296 2.190799 1.102529 4.580244 2.108737 5.405991 6.768679 3.856552 5.034496 5.247529 4.569745 3.734019 4.332362 2.383097 2.623124 1.782629 0.000000 2.299770 2.088282 4.180765 3.415573 4.295125 5.134730 4.720164 4.019982 1.104017 2.505524 2.179502 2.816888 4.156405 3.559942 5.152245 3.962723 5.770162 5.943119 5.739738 4.436136 4.573391 4.512803 0.000000 3.684673 2.114723 4.147548 2.690224 3.454272 4.721570 4.865329 4.532799 1.109410 3.273530 2.191484 2.789184 3.651123 2.372613 4.019428 3.073184 5.347732 5.428345 5.970532 4.667344 4.898005 5.342974 1.795074 0.000000 4.365870 2.774587 2.700222 2.993217 4.439850 5.568070 5.799357 4.961978 2.189436 3.872068 1.111277 2.176563 3.242918 2.432694 4.800361 4.686699 5.715352 6.518787 6.802945 6.049387 4.803145 5.742982 3.099101 2.559391 0.000000 3.313794 2.789145 2.727334 3.697918 5.146619 5.960098 5.717955 4.554405 2.182350 3.293530 1.104304 2.169252 3.864688 3.626552 5.805624 5.320159 6.163172 6.983280 6.646024 5.897104 4.543869 5.036767 2.507081 3.102413 1.782950 0.000000 4.474083 4.192622 2.099706 5.208412 6.384568 7.445673 7.205658 6.310856 2.817676 4.810447 2.169682 1.106932 5.773156 4.878772 7.001678 6.148338 7.916448 8.307463 8.224995 7.034938 6.599638 6.758948 2.624653 3.163493 3.084714 2.476200 0.000000 5.236086 4.123695 2.183434 4.694356 5.759139 7.071970 7.200471 6.566658 2.732407 5.167137 2.178498 1.120231 5.372125 4.038792 6.133257 5.504635 7.535323 7.843538 8.287778 7.067177 6.764631 7.257566 3.080734 2.494405 2.565805 3.087448 1.785786 0.000000 6.530263 5.903517 1.023786 6.560557 7.891347 9.065551 9.049042 8.071539 4.657100 6.691293 3.399692 2.119671 6.912695 5.961571 8.280522 7.835107 9.342044 9.973745 10.064935 9.054812 8.095806 8.585982 4.832505 4.870055 3.700247 3.614762 2.386926 2.616011 0.000000 6.306173 5.191497 1.024735 5.522107 6.908691 8.107378 8.300877 7.367763 4.189253 6.153124 2.763802 2.112598 5.735326 4.815466 7.158178 7.036359 8.242710 9.031952 9.304636 8.472108 7.209084 8.018984 4.733047 4.379491 2.548366 3.107686 2.991809 2.549948 1.700060 0.000000 C9H18N2O 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 0 152.10909999999996 AuxInfo=1/0/N:6,7,5,11,8,12,4,9,10,3,2,1/CRV:9.3,12.1/rA:30O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s2;s1s2s8;s9;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8300979 0.4317981 0.3732132 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= 5886 NPrTT= 29226 LenC2= 5502 LenP2D= 18687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.454854411865 -537.404455558421 0.050398853444 -537.646519878096 -0.242064319675 -537.562421125094 0.084098753003 -537.737540172306 -0.175119047212 -537.770663633748 -0.033123461442 -537.770889490921 -0.000225857173 -537.771015391311 -0.000125900390 -537.771030487940 -0.000015096629 -537.771155020758 -0.000124532817 -537.771154599121 0.000000421637 -537.771155287681 -0.000000688560 -537.771155370144 -0.000000082462 -537.771155392278 -0.000000022134 -537.771155393234 -0.000000000956 -537.771155393248 -0.000000000014 -537.771155393266 -0.000000000018 -537.771155393 17 5.350085886078e+02 -2.728958832807e+03 9.178356206452e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 1.45D+02 7.29D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 5.97D+01 2.40D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 7.24D-02 2.37D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.11D-05 4.65D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.79D-09 3.21D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.44D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.034 -0.154 110.993 -2.551 -2.045 89.509 174.994 1.626 204.921 -6.668 -11.365 153.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.800S 2017-06-30T14:56:27.000+02:00 -18.71287 -14.01956 -13.96783 -9.98071 -9.93769 -9.92182 -9.91797 -9.90220 -9.89912 -9.89880 -9.89686 -9.88788 -0.92687 -0.84308 -0.79329 -0.73485 -0.69068 -0.68903 -0.63162 -0.59839 -0.57504 -0.53193 -0.51434 -0.47645 -0.45237 -0.44040 -0.42998 -0.40788 -0.39872 -0.39330 -0.38471 -0.37741 -0.36128 -0.35824 -0.34049 -0.33162 -0.32158 -0.31274 -0.30490 -0.30387 -0.28987 -0.28581 -0.28151 -0.27755 -0.19347 -0.18230 -0.16885 -0.01045 0.06433 0.07625 0.08254 0.08953 0.09922 0.10111 0.10903 0.11405 0.12340 0.12956 0.13517 0.14073 0.14931 0.15803 0.16286 0.16602 0.17211 0.18514 0.18884 0.19695 0.20397 0.20733 0.21544 0.22301 0.22883 0.23800 0.24338 0.25981 0.27208 0.27389 0.27878 0.28372 0.29869 0.30671 0.31205 0.32292 0.33141 0.35461 0.36574 0.37231 0.38031 0.38221 0.39311 0.40132 0.42285 0.42466 0.43983 0.45314 0.47360 0.47508 0.48186 0.50620 0.50921 0.51807 0.54728 0.56544 0.57686 0.62446 0.66424 0.69797 0.70844 0.71970 0.77499 0.82406 0.84453 0.86362 0.88293 0.89992 0.91552 0.93514 0.94685 0.95181 0.96509 0.98230 0.98517 1.01292 1.03881 1.05314 1.06359 1.08451 1.10108 1.11686 1.13103 1.13613 1.14930 1.16185 1.18553 1.19934 1.24076 1.29654 1.36528 1.39369 1.41120 1.48208 1.53672 1.71058 22.42061 22.50121 22.51412 22.57559 22.60336 22.63565 22.66462 22.66953 22.68088 31.47060 31.51971 41.57848 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 H H H H H H H H H H H H H H H H H H -0.285962 -0.102809 -0.570194 -0.386830 -0.366836 -0.398141 -0.388610 -0.478724 -0.391570 0.179273 -0.331385 -0.382085 0.211895 0.216511 0.195884 0.213277 0.191754 0.210581 0.209358 0.213269 0.197303 0.243337 0.258073 0.198239 0.173636 0.248791 0.217907 0.170746 0.275806 0.257505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.285962 -0.102809 -0.036883 0.041577 0.042325 0.004193 0.034018 -0.038084 0.064742 0.179273 0.091043 0.006567 0.00000 -1.66288079e-01 -2.00767519e+00 3.59513115e-02 1.34033568e+02 -1.54062608e-01 1.10992880e+02 -2.55053660e+00 -2.04544983e+00 8.95085795e+01 -7.8538 -0.0005 -0.0002 0.0006 5.3714 9.7294 36.5195 50.5883 65.8157 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 36.0781 50.5471 65.7732 92.5241 122.3126 152.9939 202.2520 221.6848 231.4479 260.9268 317.7497 359.9831 370.7141 408.5153 447.6479 478.2025 516.9554 561.8234 574.3858 669.8333 704.5990 759.7961 807.3078 828.6280 836.1804 861.4486 888.6108 935.6798 967.4200 970.6687 1006.4237 1030.1060 1047.5526 1078.7491 1085.6201 1103.7043 1115.7629 1129.8172 1159.8814 1192.2938 1216.3838 1228.1325 1240.9191 1255.2178 1281.7351 1288.4643 1295.8644 1302.8544 1316.4204 1339.4559 1342.4007 1351.8940 1359.4449 1371.2249 1390.3087 1417.5038 1452.2198 1453.3362 1459.9989 1465.0849 1470.1458 1470.4430 1489.0116 1493.5169 1586.9971 1637.6366 2849.9992 2959.2210 2962.0020 2971.4013 2974.4644 2975.2530 2978.8416 2981.7937 3018.2254 3021.9972 3034.6882 3043.8737 3053.1120 3056.6999 3075.8985 3080.6200 3460.4084 3589.3704 4.2932 3.2903 1.7777 3.9977 2.5514 3.2203 2.2578 1.3436 2.6578 2.2118 2.2345 3.2053 3.3017 2.3523 2.5852 1.7145 3.2143 3.1509 1.3045 4.0444 3.0879 1.1117 2.7490 1.6431 1.5127 1.5480 2.0284 1.8975 1.8270 2.2541 2.6350 2.0592 2.8953 1.8071 2.2059 2.1054 2.1923 1.7080 1.3605 1.7036 1.5884 1.5711 1.5221 1.2808 1.2463 1.0833 1.3439 1.2494 1.3688 1.3303 1.3987 1.4607 1.4329 1.3370 1.4333 2.1517 1.0887 1.0884 1.1092 1.0896 1.0911 1.0911 1.1650 1.0915 6.4052 1.0949 1.0717 1.0624 1.0672 1.0662 1.0634 1.0655 1.0672 1.0615 1.0858 1.0960 1.1019 1.1019 1.0964 1.0923 1.1002 1.0948 1.0448 1.0979 0.0033 0.0050 0.0045 0.0202 0.0225 0.0444 0.0544 0.0389 0.0839 0.0887 0.1329 0.2447 0.2673 0.2313 0.3052 0.2310 0.5061 0.5860 0.2536 1.0692 0.9032 0.3781 1.0556 0.6647 0.6232 0.6768 0.9437 0.9788 1.0075 1.2513 1.5725 1.2874 1.8720 1.2390 1.5318 1.5111 1.6081 1.2846 1.0784 1.4269 1.3847 1.3962 1.3810 1.1890 1.2064 1.0596 1.3296 1.2496 1.3976 1.4062 1.4850 1.5729 1.5602 1.4811 1.6324 2.5473 1.3527 1.3545 1.3930 1.3780 1.3895 1.3900 1.5219 1.4344 9.5046 1.7300 5.1289 5.4812 5.5163 5.5462 5.5431 5.5572 5.5796 5.5606 5.8277 5.8974 5.9787 6.0153 6.0216 6.0130 6.1329 6.1217 7.3709 8.3339 0.3740 1.0985 4.1556 2.3106 1.2644 1.2824 3.1039 39.1899 14.6930 5.4177 3.0893 2.5939 1.2954 3.0295 30.8576 8.3966 14.8403 2.4714 211.8915 1.9219 2.9234 6.5073 1.2625 3.7202 4.8831 4.2370 7.9793 2.0333 7.8832 19.0605 0.5655 0.9112 0.8605 10.4339 3.7931 17.8154 15.3304 8.5778 26.8080 39.4900 10.3676 9.9316 4.2642 12.4813 5.7838 4.6801 27.4400 7.7017 11.7613 3.5294 6.6835 3.8118 1.3606 4.8519 21.7073 58.8581 17.0999 7.9773 19.2614 17.3268 15.7516 10.1624 18.1048 7.0291 249.4518 41.0668 123.1345 28.5312 18.9212 49.8252 3.8276 65.3440 14.0740 38.3564 35.3214 64.4406 23.0741 80.7319 43.4961 5.7160 29.1033 16.6607 1.3838 0.2656 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 -0.10 0.06 -0.02 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