Gaussian 09 GINC-KIMIK2021 CBGUSER 000216308 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30230.inp" -scrdir="/scratch/" chk=000216308.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216308 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 4 15 19 14 16 17 5 6 7 10 8 11 9 12 9 13 18 20 21 22 23 24 25 28 29 30 31 32 33 15 26 27 34 35 36 37 38 39 1.2181 1.446 1.3979 1.0272 1.4964 1.4938 1.4931 1.4117 1.4158 1.4115 1.4932 1.407 1.4966 1.3987 1.4968 1.4011 1.497 1.0888 1.1079 1.0984 1.0943 1.0995 1.0987 1.0988 1.0972 1.1002 1.0991 1.0994 1.0975 1.0988 1.5352 1.1135 1.1124 1.1015 1.1035 1.1002 1.1026 1.1 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 15 14 14 16 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 20 20 21 6 6 6 23 23 24 7 7 7 28 28 29 8 8 8 31 31 32 3 3 3 15 15 26 1 1 2 3 3 3 34 34 35 3 3 3 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 19 19 16 17 17 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 31 32 33 32 33 33 15 26 27 26 27 27 2 14 14 34 35 36 35 36 36 37 38 39 38 39 39 123.7848 114.9755 117.9215 110.425 110.4023 110.4951 119.875 118.2103 121.861 118.3689 120.3341 121.295 118.5841 120.9296 120.4851 119.9105 121.1774 118.9121 119.7544 121.2005 119.0443 121.481 119.3054 119.2133 109.7301 111.7021 113.615 106.829 107.5789 107.0738 112.9216 111.8902 110.9241 105.765 107.6844 107.3286 112.6153 110.8952 111.3582 107.0102 107.1107 107.5889 111.1057 112.4918 111.3225 106.9823 107.6469 107.0273 109.5287 114.1714 109.903 107.9634 108.8754 106.239 124.0313 121.1551 114.6922 108.7921 109.4706 114.9447 107.3262 108.3316 107.7127 108.822 114.9809 109.2045 108.1028 106.9996 108.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 19 4 4 19 19 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 3 3 26 26 27 27 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 4 4 4 4 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 5 6 5 6 1 14 1 14 15 26 27 15 26 27 34 35 36 34 35 36 37 38 39 37 38 39 7 10 7 10 8 11 8 11 9 12 9 12 20 21 22 20 21 22 9 13 9 13 23 24 25 23 24 25 8 18 8 18 28 29 30 28 29 30 7 18 7 18 31 32 33 31 32 33 1 2 1 2 1 2 64.9057 -117.708 -136.1616 41.2247 -10.9633 173.0133 -169.3229 14.6537 -74.6135 46.576 165.8171 162.8978 -75.9126 43.3285 173.6217 56.6234 -64.7318 -63.9441 179.0577 57.7024 -178.4611 60.142 -61.9858 59.0914 -62.3055 175.5666 178.022 -2.489 0.7338 -179.7771 -176.2166 3.3663 1.115 -179.3021 -1.8159 178.2507 178.7002 -1.2332 -73.5898 44.6898 165.9473 105.884 -135.8364 -14.5789 -1.8834 178.435 178.5318 -1.1497 28.5181 147.7149 -92.4646 -151.9069 -32.7102 87.1103 1.0688 -179.1499 -178.9963 0.785 -179.5006 -59.6161 60.1592 0.5653 120.4498 -119.7748 0.8264 -178.9551 -179.4851 0.7333 64.5784 -175.5097 -55.3878 -115.1054 4.8065 124.9284 131.0204 -52.8303 6.1503 -177.7004 -108.7808 67.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9772 LenP2D= 31411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00151 0.00184 0.00448 0.00459 0.00709 0.00776 0.00872 0.01071 0.01499 0.01516 0.01531 0.01678 0.01726 0.01933 0.02004 0.02055 0.02091 0.02383 0.02563 0.03552 0.04253 0.04897 0.06139 0.06883 0.06950 0.07037 0.07084 0.07132 0.07162 0.07204 0.07217 0.07234 0.07315 0.07364 0.07514 0.09648 0.14143 0.14552 0.15602 0.15712 0.15919 0.15935 0.15939 0.15976 0.15991 0.15995 0.16000 0.16001 0.16001 0.16004 0.16008 0.16025 0.16060 0.16102 0.16185 0.16274 0.16544 0.18031 0.18386 0.20636 0.23243 0.23640 0.23790 0.24502 0.24867 0.24981 0.25023 0.25800 0.26247 0.29159 0.31453 0.32049 0.32162 0.32317 0.32472 0.32743 0.32774 0.32844 0.33059 0.33293 0.33382 0.33387 0.33464 0.33495 0.33589 0.33640 0.33685 0.33717 0.33757 0.33774 0.33786 0.33828 0.33869 0.33986 0.34029 0.34213 0.34424 0.34907 0.35613 0.38455 0.41137 0.41620 0.42113 0.43169 0.44522 0.45216 0.46235 0.47213 0.59422 0.85544 RFO step: Lambda=-8.19550650D-08. 1 2 3 0.00140941 0.00000137 0.00000000 0.00000122 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.39266 2.71219 2.61642 1.95806 2.80499 2.80195 2.79783 2.69343 2.69897 2.69376 2.86415 2.68535 2.87360 2.67083 2.87282 2.67518 2.87514 2.07379 2.08940 2.08821 2.08338 2.08897 2.08045 2.09652 2.08523 2.08966 2.09301 2.09251 2.08501 2.09087 2.92680 2.10073 2.09133 2.08697 2.08579 2.10905 2.08760 2.10960 2.08608 2.22871 2.10456 1.94069 1.95380 1.98910 1.95731 2.09836 2.04984 2.13438 2.06144 2.11253 2.10892 2.07403 2.08754 2.12157 2.08300 2.11635 2.08373 2.07219 2.12770 2.08316 2.13998 2.07158 2.07159 1.93663 1.93420 1.94725 1.85707 1.89785 1.88781 1.93659 1.95039 1.95497 1.88323 1.86691 1.86757 1.93379 1.94986 1.95264 1.88264 1.87604 1.86515 1.95432 1.93070 1.95489 1.87373 1.86850 1.87766 1.96656 1.98080 1.90209 1.87251 1.86703 1.86912 2.20722 2.12077 1.95451 1.91653 1.91511 1.96410 1.89015 1.89183 1.88441 1.91008 1.97565 1.91607 1.88356 1.88554 1.89062 0.95276 -2.22530 -2.34775 0.75737 -0.00609 -3.10817 -3.00104 0.18008 -1.46456 0.66808 2.74914 2.57416 -1.57639 0.50467 2.98472 0.90908 -1.18949 -1.03734 -3.11297 1.07164 -3.04603 1.13555 -0.97933 0.99447 -1.10713 3.06117 -3.12692 0.04049 0.05296 -3.06282 -3.12523 0.02626 -0.02091 3.13057 -0.04288 3.11450 3.07295 -0.05285 -1.47514 0.58404 2.68881 1.69297 -2.53103 -0.42626 -0.02083 3.13839 3.11067 -0.01330 0.82580 2.92852 -1.25926 -2.30562 -0.20290 1.89250 0.00218 -3.13076 3.12828 -0.00466 -3.05515 -0.95546 1.13487 0.10225 2.20193 -1.99093 0.03044 -3.11980 -3.12832 0.00463 1.09025 -3.10368 -1.00906 -2.03362 0.05564 2.15026 2.74183 -0.43705 0.54927 -2.62960 -1.45147 1.65284 0.00005 0.00002 -0.00001 0.00000 0.00006 0.00003 0.00002 0.00007 0.00000 0.00000 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00001 -0.00001 0.00007 -0.00006 0.00001 -0.00002 0.00000 0.00001 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-0.00007 -0.00007 -0.00002 -0.00001 -0.00009 0.00007 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00089 0.00094 0.00144 0.00148 -0.00068 0.00010 -0.00119 -0.00041 -0.00015 -0.00014 -0.00021 -0.00029 -0.00028 -0.00035 -0.00001 0.00003 0.00000 0.00012 0.00016 0.00013 0.00004 0.00004 0.00000 -0.00009 -0.00009 -0.00013 -0.00027 -0.00032 -0.00031 -0.00037 0.00031 0.00021 0.00035 0.00026 0.00005 0.00007 0.00011 0.00013 -0.00072 -0.00059 -0.00059 -0.00078 -0.00065 -0.00065 -0.00014 -0.00019 -0.00004 -0.00009 -0.00306 -0.00317 -0.00310 -0.00316 -0.00327 -0.00320 0.00015 0.00011 0.00014 0.00010 -0.00011 -0.00013 -0.00015 -0.00009 -0.00011 -0.00013 -0.00011 -0.00007 -0.00006 -0.00002 0.00006 0.00006 0.00009 0.00000 0.00001 0.00003 0.00112 0.00039 0.00115 0.00041 0.00124 0.00050 2.39272 2.71224 2.61639 1.95805 2.80516 2.80202 2.79786 2.69354 2.69896 2.69377 2.86420 2.68550 2.87368 2.67092 2.87286 2.67514 2.87514 2.07379 2.08942 2.08820 2.08340 2.08893 2.08049 2.09653 2.08523 2.08968 2.09302 2.09252 2.08502 2.09089 2.92688 2.10069 2.09136 2.08698 2.08579 2.10906 2.08760 2.10961 2.08609 2.22876 2.10461 1.94065 1.95383 1.98915 1.95736 2.09844 2.04980 2.13435 2.06145 2.11265 2.10879 2.07406 2.08764 2.12145 2.08303 2.11634 2.08371 2.07218 2.12769 2.08318 2.13997 2.07157 2.07162 1.93660 1.93435 1.94720 1.85712 1.89780 1.88775 1.93660 1.95034 1.95504 1.88316 1.86690 1.86762 1.93380 1.94984 1.95266 1.88263 1.87605 1.86513 1.95431 1.93071 1.95492 1.87373 1.86846 1.87765 1.96677 1.98070 1.90212 1.87244 1.86695 1.86910 2.20721 2.12068 1.95458 1.91654 1.91509 1.96407 1.89012 1.89184 1.88446 1.91004 1.97565 1.91608 1.88358 1.88552 1.89065 0.95366 -2.22436 -2.34631 0.75885 -0.00677 -3.10806 -3.00223 0.17967 -1.46471 0.66794 2.74893 2.57387 -1.57667 0.50432 2.98471 0.90911 -1.18950 -1.03721 -3.11281 1.07177 -3.04599 1.13560 -0.97934 0.99439 -1.10722 3.06104 -3.12719 0.04017 0.05265 -3.06318 -3.12492 0.02647 -0.02056 3.13083 -0.04283 3.11457 3.07306 -0.05272 -1.47586 0.58346 2.68821 1.69219 -2.53168 -0.42692 -0.02097 3.13819 3.11063 -0.01339 0.82274 2.92534 -1.26236 -2.30878 -0.20618 1.88931 0.00234 -3.13065 3.12842 -0.00457 -3.05525 -0.95559 1.13472 0.10216 2.20182 -1.99106 0.03033 -3.11987 -3.12837 0.00461 1.09030 -3.10362 -1.00897 -2.03362 0.05565 2.15029 2.74295 -0.43666 0.55042 -2.62919 -1.45023 1.65334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.008103 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 4 15 19 14 16 17 5 6 7 10 8 11 9 12 9 13 18 20 21 22 23 24 25 28 29 30 31 32 33 15 26 27 34 35 36 37 38 39 1.2661 1.4352 1.3845 1.0362 1.4843 1.4827 1.4805 1.4253 1.4282 1.4255 1.5156 1.421 1.5206 1.4133 1.5202 1.4156 1.5215 1.0974 1.1057 1.105 1.1025 1.1054 1.1009 1.1094 1.1035 1.1058 1.1076 1.1073 1.1033 1.1064 1.5488 1.1117 1.1067 1.1044 1.1038 1.1161 1.1047 1.1164 1.1039 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 15 14 14 16 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 5 5 5 20 20 21 6 6 6 23 23 24 7 7 7 28 28 29 8 8 8 31 31 32 3 3 3 15 15 26 1 1 2 3 3 3 34 34 35 3 3 3 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 19 19 16 17 17 5 6 6 7 10 10 8 11 11 9 12 12 9 13 13 8 18 18 20 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 31 32 33 32 33 33 15 26 27 26 27 27 2 14 14 34 35 36 35 36 36 37 38 39 38 39 39 127.6957 120.5826 111.1932 111.9444 113.9673 112.1454 120.2272 117.4473 122.2909 118.1119 121.0391 120.8322 118.8334 119.6073 121.5568 119.347 121.2581 119.3887 118.7276 121.9084 119.3564 122.6119 118.6927 118.6936 110.9607 110.8216 111.5691 106.4025 108.7387 108.1635 110.9587 111.7493 112.0114 107.9011 106.9663 107.0036 110.798 111.7189 111.8778 107.8671 107.4893 106.8651 111.9745 110.6207 112.007 107.3566 107.057 107.5821 112.6754 113.4912 108.9819 107.2869 106.9727 107.0926 126.4644 121.5114 111.985 109.8093 109.7275 112.5345 108.2973 108.3938 107.9688 109.4393 113.1967 109.7828 107.9202 108.0338 108.3244 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 19 19 4 4 19 19 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 2 2 6 6 2 2 5 5 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 3 3 26 26 27 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 4 4 4 4 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 5 6 5 6 1 14 1 14 15 26 27 15 26 27 34 35 36 34 35 36 37 38 39 37 38 39 7 10 7 10 8 11 8 11 9 12 9 12 20 21 22 20 21 22 9 13 9 13 23 24 25 23 24 25 8 18 8 18 28 29 30 28 29 30 7 18 7 18 31 32 33 31 32 33 1 2 1 2 1 54.5894 -127.5002 -134.5162 43.3942 -0.3492 -178.0848 -171.9469 10.3176 -83.913 38.278 157.514 147.4886 -90.3204 28.9156 171.0116 52.0864 -68.1529 -59.4349 -178.3602 61.4005 -174.5246 65.0623 -56.1116 56.9792 -63.4339 175.3922 -179.1593 2.3199 3.0344 -175.4865 -179.0623 1.5045 -1.1981 179.3687 -2.4571 178.4478 176.0669 -3.0281 -84.5195 33.4632 154.0574 96.9999 -145.0174 -24.4232 -1.1933 179.8163 178.2284 -0.762 47.315 167.7917 -72.1504 -132.1023 -11.6255 108.4323 0.1252 -179.3793 179.2373 -0.2671 -175.0469 -54.744 65.023 5.8584 126.1613 -114.0717 1.7439 -178.7517 -179.2393 0.2651 62.4665 -177.8278 -57.8148 -116.5178 3.1879 123.2009 157.0952 -25.0409 31.4711 -150.665 -83.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311642 0.000000 3.480070 2.880770 0.000000 2.897702 1.445954 4.206246 0.000000 3.177838 2.473329 5.315216 1.411733 0.000000 3.981268 2.455716 4.696051 1.415758 2.471316 0.000000 4.388151 3.752628 6.580814 2.424682 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85925 0.96946 0.83955 1.31688 1.06545 1.03585 0.40394 0.27050 0.31374 1.15917 0.83108 0.82033 0.76929 0.95970 1.04538 1.10512 0.12486 0.25027 0.40181 1.15953 0.83080 0.84154 0.75545 1.06200 0.98199 0.92584 0.29768 0.19022 0.08051 1.17433 0.81382 0.75394 0.37116 0.80031 0.94147 0.84388 -0.05165 -0.00256 0.15131 1.17434 0.81380 0.75370 0.40587 0.91252 0.89174 0.79934 -0.04419 -0.02331 0.14158 1.17431 0.81384 0.74930 0.40817 0.91558 0.88915 0.80808 -0.06296 0.00105 0.16401 1.17435 0.81390 0.75508 0.37587 0.90956 0.89802 0.79616 -0.24530 -0.04740 0.15716 1.17434 0.81390 0.75454 0.37164 0.91589 0.89554 0.79554 -0.27163 -0.05459 0.16937 1.17434 0.81391 0.74990 0.55325 0.92774 0.90587 0.80393 0.26907 0.30326 0.26613 1.17413 0.81425 0.71924 0.73960 0.93594 0.89653 0.92619 0.23174 0.19960 0.23298 1.17413 0.81424 0.71880 0.74210 0.92579 0.90660 0.92243 0.22096 0.20209 0.24717 1.17416 0.81426 0.72352 0.72506 0.91213 0.91172 0.92568 0.24038 0.20657 0.23242 1.17416 0.81427 0.72343 0.72585 0.92549 0.90545 0.91844 0.26251 0.18835 0.21866 1.17433 0.81408 0.72980 0.68247 0.88360 0.81246 0.94440 0.14669 0.07098 0.22326 1.17451 0.81399 0.79174 0.26386 0.90176 0.82203 0.77628 0.09043 0.09645 0.12541 1.17428 0.81432 0.73385 0.69499 0.94856 0.94320 0.79003 0.22373 0.22481 0.08685 1.17429 0.81432 0.73590 0.68028 0.83844 0.93576 0.90416 0.13156 0.21519 0.18731 0.52213 0.23664 0.48771 0.18412 0.50047 0.20666 0.51170 0.26375 0.51779 0.24585 0.51243 0.22813 0.51334 0.24717 0.51177 0.24847 0.50770 0.26457 0.50926 0.25858 0.51588 0.25115 0.51093 0.25284 0.51227 0.25995 0.51199 0.25901 0.51529 0.24772 0.51260 0.26123 0.51429 0.25889 0.51344 0.23772 0.51446 0.27512 0.51372 0.25943 0.51543 0.27925 0.51468 0.25620 1.7117 2.7128 1.3127 3.4659 -86.9802 -104.9802 -103.4777 4.1886 3.7308 -5.6491 11.4992 -6.5008 -4.9983 4.1886 3.7308 -5.6491 26.7930 80.3071 -32.6461 -19.2439 22.9576 -10.9137 7.1347 25.7828 -3.8146 -0.9109 -4425.1503 -1675.0132 -498.0896 -128.9146 -35.0984 -113.7844 199.7578 -68.7598 207.9048 -1054.4167 -877.1560 -357.3666 46.6626 -21.0854 -50.1211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367240 0.000000 3.675401 2.702603 0.000000 3.016935 1.435230 4.090403 0.000000 3.255417 2.480129 5.146110 1.425301 0.000000 4.156185 2.447328 4.688550 1.428233 2.499262 0.000000 4.486912 3.766480 6.461824 2.445028 1.425478 2.861149 0.000000 5.188790 3.747491 6.104321 2.452904 2.875357 1.421028 2.481574 0.000000 5.287734 4.225226 6.834441 2.790373 2.450369 2.440730 1.413341 1.415643 0.000000 2.987836 2.930373 5.223680 2.560545 1.515641 3.884564 2.558084 4.389282 3.845953 0.000000 4.691558 2.841672 4.215481 2.549157 3.877430 1.520643 4.381253 2.567769 3.850957 5.105372 0.000000 5.357395 5.046919 7.706324 3.855393 2.567496 4.380699 1.520230 3.856839 2.533261 2.991913 5.901054 0.000000 6.525384 5.020121 7.089168 3.867406 4.395966 2.572877 3.857240 1.521457 2.535878 5.909404 3.021085 5.062831 0.000000 2.460038 2.433373 1.484334 3.832648 4.590420 4.778736 5.982526 6.130356 6.603208 4.360758 4.708693 7.060395 7.316797 0.000000 1.266142 1.384548 2.524786 2.531207 3.185843 3.625167 4.542080 4.866480 5.200990 3.124216 3.933125 5.626198 6.156830 1.548797 0.000000 4.204879 3.411804 1.482730 4.631271 5.859983 4.890918 7.059211 6.287688 7.211946 6.182472 4.056278 8.406153 7.049080 2.459003 3.234634 0.000000 4.899492 3.941323 1.480547 5.304954 6.262095 5.919501 7.595475 7.309882 8.017918 6.165328 5.408610 8.773178 8.265825 2.486098 3.785626 2.458768 0.000000 6.292465 5.322581 7.923155 3.887736 3.438927 3.430969 2.165903 2.167976 1.097403 4.720559 4.731546 2.710523 2.712875 7.695873 6.277949 8.264185 9.099434 0.000000 3.197893 1.036160 2.079770 2.155634 3.321875 2.761754 4.530975 4.136375 4.823130 3.781328 2.688860 5.859183 5.232241 2.395106 2.006954 2.850208 3.206720 5.904868 0.000000 2.410803 3.233054 5.348594 3.052596 2.172236 4.378076 3.138662 4.929094 4.402135 1.105664 5.519743 3.448828 6.432742 4.252885 2.980818 6.203188 6.367295 5.250277 4.185878 0.000000 2.952075 2.611432 4.508009 2.727810 2.170007 4.114399 3.406048 4.868013 4.560387 1.105032 5.114003 3.975498 6.364154 3.691894 2.757763 5.644083 5.276804 5.506105 3.269625 1.770203 0.000000 4.024657 3.960397 6.216355 3.442090 2.177429 4.638117 2.700874 4.892306 4.084054 1.102479 5.960886 2.584305 6.374823 5.370070 4.208612 7.238973 7.051565 4.778978 4.741680 1.794755 1.787764 0.000000 4.148227 2.658526 3.633541 2.782560 4.163107 2.176441 4.868424 3.358904 4.525631 5.217560 1.105436 6.364571 3.897274 4.081327 3.421444 3.225416 4.945572 5.454837 2.534319 5.435325 5.177007 6.190315 0.000000 5.625622 3.920537 5.189005 3.465359 4.673942 2.182903 4.912729 2.688366 4.091511 6.013813 1.100927 6.400773 2.546933 5.740465 4.962528 4.830119 6.350886 4.783624 3.781077 6.415837 6.121609 6.812960 1.783867 0.000000 5.137374 2.983413 3.897545 2.966048 4.295294 2.192665 4.908419 3.239587 4.465021 5.388842 1.109432 6.406194 3.648984 4.663500 4.166057 3.879216 4.865611 5.349781 2.466999 5.931675 5.194910 6.207690 1.780051 1.776861 0.000000 2.606454 3.301334 2.180483 4.619334 5.336129 5.515824 6.694809 6.845932 7.316902 5.057824 5.376330 7.726484 7.994333 1.111661 2.158196 2.624423 3.046369 8.392419 3.368349 4.727945 4.501305 6.076297 4.582761 6.334739 5.452735 0.000000 2.903928 2.950321 2.120526 4.283920 4.797386 5.391491 6.222617 6.687064 7.006377 4.256785 5.488257 7.149104 7.960974 1.106683 2.150401 3.376192 2.535439 8.089456 2.920245 4.201775 3.404162 5.139037 5.001000 6.562132 5.337018 1.784299 0.000000 6.290414 5.915380 8.607078 4.615814 3.476375 4.860224 2.172557 4.030834 2.615807 4.080833 6.357436 1.103459 4.972907 8.030278 6.566432 9.213955 9.710102 2.324795 6.693820 4.496578 5.056467 3.673831 6.902546 6.690875 6.917633 8.684035 8.181867 0.000000 5.049007 5.243045 7.839703 4.206062 2.866912 4.910868 2.185879 4.547780 3.308315 2.920166 6.400413 1.105800 5.802663 7.007177 5.554620 8.529698 8.940332 3.538565 6.159917 3.026896 3.998132 2.516343 6.696995 6.951073 6.981478 7.548047 7.075789 1.785821 0.000000 5.780702 5.334675 7.887571 4.266614 2.937082 4.912335 2.189215 4.490584 3.240984 3.018578 6.408883 1.107574 5.708744 7.260101 5.942710 8.745936 8.808643 3.426950 6.063644 3.668357 3.837820 2.286225 6.925709 6.984093 6.749736 8.007482 7.192360 1.782955 1.777685 0.000000 6.588850 5.281648 7.174531 4.264141 4.935680 2.929823 4.510400 2.191299 3.259468 6.437996 3.034029 5.738830 1.107309 7.414074 6.283887 6.914581 8.426862 3.452179 5.497971 6.810689 6.903467 7.012855 3.690890 2.314518 3.840097 7.967251 8.177500 5.652561 6.337932 6.499857 0.000000 7.271645 5.894125 8.102370 4.623829 4.870225 3.477463 4.025191 2.171309 2.612554 6.354758 4.108664 4.965890 1.103339 8.248317 7.009155 8.118585 9.272820 2.320242 6.183608 6.891753 6.924091 6.662536 4.970975 3.639867 4.706167 8.930415 8.840141 4.640069 5.757105 5.618236 1.781130 0.000000 7.038145 5.241062 7.048010 4.243411 4.925391 2.900009 4.534184 2.191038 3.298200 6.401396 2.982839 5.776922 1.106439 7.481820 6.485466 7.007948 8.096010 3.518428 5.241410 7.031603 6.700300 6.871146 3.992976 2.415518 3.301640 8.230929 8.102574 5.739290 6.599076 6.273990 1.780192 1.783000 0.000000 5.161266 3.975823 2.127908 5.063284 6.386294 5.074544 7.498411 6.426333 7.488698 6.856774 3.990995 8.912375 7.000611 3.408418 4.109367 1.104375 2.709925 8.505085 3.217087 7.007893 6.303742 7.879917 3.299952 4.627530 3.608994 3.699873 4.220770 9.662602 9.152197 9.230716 6.862706 8.095335 6.798428 0.000000 3.706222 3.045335 2.126405 4.076176 5.330724 4.227474 6.436581 5.574014 6.511401 5.811978 3.419313 7.805260 6.310011 2.650509 2.897216 1.103754 3.410703 7.535786 2.732793 5.763201 5.460711 6.897900 2.433005 4.140844 3.534352 2.750458 3.719802 8.552617 7.899656 8.264607 6.078651 7.366250 6.391876 1.789776 0.000000 4.620085 4.311342 2.170821 5.574368 6.727840 5.905171 7.961996 7.291270 8.177040 6.914616 5.090807 9.257357 8.053911 2.824692 3.836228 1.116061 2.771926 9.229895 3.858304 6.799779 6.360767 7.980169 4.177120 5.810399 4.974775 2.563785 3.669920 10.090563 9.284702 9.612887 7.846456 9.119556 8.054887 1.800859 1.795528 0.000000 5.750607 4.456601 2.121571 5.708772 6.780994 6.096039 8.031490 7.455620 8.294963 6.862372 5.380323 9.285837 8.250545 3.427260 4.565965 2.684457 1.104709 9.346956 3.554961 7.171165 5.996752 7.730702 5.009722 6.218312 4.674557 4.002453 3.583189 10.164423 9.560338 9.317358 8.407720 9.279797 7.941774 2.462872 3.688496 3.089812 0.000000 5.292878 4.767071 2.177224 6.180416 7.096692 6.841128 8.466376 8.249823 8.941224 6.884376 6.302817 9.604252 9.214191 2.843521 4.335717 2.797301 1.116351 10.032492 4.148019 6.945573 5.998767 7.782907 5.710339 7.219264 5.839514 3.017058 2.839165 10.567390 9.677030 9.661412 9.302202 10.233450 9.088275 3.155621 3.805113 2.647104 1.795978 0.000000 4.982013 3.990930 2.125312 5.293369 6.060370 6.064928 7.403231 7.395584 7.954216 5.783227 5.784351 8.465476 8.454147 2.717538 3.892279 3.410579 1.103904 9.024439 3.328081 6.075153 4.789568 6.556297 5.472363 6.788293 5.197668 3.451808 2.330631 9.441372 8.646311 8.370119 8.746769 9.399529 8.284608 3.694714 4.235811 3.795479 1.787187 1.799926 0.000000 0.7222026 0.2845853 0.2224093 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9764 LenP2D= 31392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.030004067188 -730.055401836616 -0.025397769429 -730.285425820347 -0.230023983731 -729.626265903662 0.659159916686 -730.378324190052 -0.752058286390 -730.437347767833 -0.059023577782 -730.439450181910 -0.002102414077 -730.439522373228 -0.000072191317 -730.439552800181 -0.000030426954 -730.439555309228 -0.000002509047 -730.439508150548 0.000047158680 -730.439508493144 -0.000000342596 -730.439508400789 0.000000092355 -730.439508544451 -0.000000143662 -730.439508552104 -0.000000007653 -730.439508552605 -0.000000000501 -730.439508552697 -0.000000000092 -730.439508552700 -0.000000000004 -730.439508553 18 7.273025698932e+02 -4.186046519377e+03 1.485189885730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73430029e-01 1.06730694e+00 5.16463029e-01 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018423312 -0.051822795 -0.042908543 -0.004066069 0.005901517 -0.004508362 0.015081805 -0.008706766 0.001294617 0.006513993 -0.000429415 0.003524419 0.000608201 -0.000325741 0.000186405 0.002345253 -0.004140100 0.000923417 -0.003751755 -0.001690528 -0.001309437 -0.006503517 0.001288381 -0.000727803 0.000093670 0.001176660 -0.000309151 0.005332682 -0.011957275 0.000820684 0.007234040 0.006027856 -0.005442955 -0.004435583 -0.008531287 0.001397037 -0.002699522 0.007676415 -0.003469761 -0.001526723 0.006994669 0.004770088 0.015585103 0.040820694 0.040879308 -0.012893903 0.007566721 0.004902043 -0.011345322 0.010174790 0.002962612 -0.005025540 0.000363073 -0.000903406 0.007240599 -0.004032478 -0.002844967 0.000048145 0.000119247 0.001891899 0.004443126 0.002114854 0.002427976 -0.004998378 -0.001297597 0.001322293 0.002714199 -0.002167975 0.001982797 -0.002926830 0.002565391 -0.001138921 0.001560463 0.006111851 0.003785603 -0.001013107 0.001831806 -0.002633586 -0.000647708 0.004364345 -0.002105222 -0.003125164 0.003046415 -0.001603603 0.000705624 -0.004683761 -0.000439940 -0.000611917 -0.003236365 0.004407670 0.001663986 0.003323912 -0.004717232 -0.003546910 -0.002370070 0.000321664 0.001481468 0.005296156 0.001115827 0.000984396 0.002088131 -0.000101369 -0.000602541 -0.000832758 0.000022691 0.007613993 -0.006311165 -0.000369720 0.000915782 0.001514314 -0.000998869 0.006211012 -0.006511249 -0.004223812 -0.000233736 -0.001319873 0.001817608 0.051822795 0.009541660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.452374020907 -730.452412297492 -0.000038276585 -730.452410805066 0.000001492426 -730.452370534470 0.000040270596 -730.452370537374 -0.000000002904 -730.452370792354 -0.000000254980 -730.452370892352 -0.000000099999 -730.452370926554 -0.000000034202 -730.452370927561 -0.000000001007 -730.452370927658 -0.000000000098 -730.452370927675 -0.000000000016 -730.452370928 11 7.266795069361e+02 -4.170255163989e+03 1.477610230703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.723208 -14.016287 -14.014686 -9.989852 -9.932488 -9.930646 -9.926214 -9.924321 -9.902912 -9.901166 -9.899830 -9.898901 -9.890058 -9.886029 -9.884896 -9.881257 -9.870272 -0.935130 -0.857493 -0.838239 -0.767565 -0.714201 -0.692238 -0.661003 -0.652209 -0.650095 -0.633498 -0.599782 -0.568734 -0.562169 -0.542478 -0.506160 -0.479849 -0.461771 -0.441535 -0.439343 -0.429350 -0.413404 -0.401994 -0.383130 -0.376733 -0.371986 -0.365618 -0.360171 -0.357785 -0.354923 -0.352919 -0.346387 -0.340287 -0.340015 -0.338432 -0.333231 -0.329428 -0.326084 -0.316450 -0.308927 -0.288918 -0.281751 -0.278514 -0.233203 -0.202027 -0.190238 -0.189830 -0.178641 -0.032802 -0.017421 -0.000908 0.053342 0.075639 0.091278 0.093294 0.096074 0.099942 0.106208 0.106462 0.114635 0.117568 0.127158 0.133372 0.141556 0.146869 0.148228 0.151449 0.154773 0.157066 0.163720 0.165866 0.170734 0.173670 0.179368 0.181129 0.185819 0.189372 0.200900 0.202446 0.210468 0.215475 0.226751 0.231134 0.233507 0.243675 0.253328 0.267205 0.271442 0.274986 0.281799 0.290487 0.297071 0.300685 0.302679 0.312682 0.316007 0.320541 0.327260 0.332861 0.335012 0.351990 0.357438 0.361868 0.370640 0.379367 0.393889 0.396096 0.402241 0.411408 0.425190 0.426854 0.430999 0.436646 0.452333 0.457399 0.462275 0.468016 0.471848 0.481507 0.487351 0.511344 0.519152 0.530037 0.544167 0.574963 0.601201 0.607407 0.617703 0.634592 0.654281 0.657505 0.678613 0.725619 0.734226 0.749459 0.790862 0.795460 0.813774 0.835495 0.845070 0.860227 0.876493 0.886060 0.903419 0.903951 0.930476 0.942173 0.961647 0.978750 0.982435 0.998625 1.006915 1.016183 1.044519 1.058271 1.071550 1.079165 1.090806 1.105098 1.110125 1.116608 1.118314 1.134867 1.148617 1.161955 1.172507 1.186026 1.195892 1.209041 1.219742 1.254911 1.274249 1.299956 1.327126 1.357233 1.374085 1.389239 1.403419 1.473812 1.524917 1.731818 22.330659 22.444663 22.520549 22.578224 22.586742 22.619112 22.624457 22.634216 22.648403 22.663881 22.666716 22.723660 22.742178 22.853586 31.500983 31.538879 41.583778 29.117321 22.044390 22.050490 15.957523 15.956480 15.955202 15.957884 15.957577 15.954701 15.955341 15.954775 15.955267 15.955584 15.955877 15.953735 15.955851 15.955293 2.448340 1.875340 1.976066 1.544921 1.464634 1.568709 1.534588 1.417353 1.427054 1.341116 1.555643 1.521825 1.592456 1.472414 1.485010 1.578537 1.347784 1.279020 1.129179 1.167286 1.149431 1.212623 1.117481 1.328559 1.183002 0.967475 1.110475 1.106589 1.238873 1.186799 1.328558 1.251384 1.042276 1.248353 1.232601 1.391022 1.657206 1.225380 1.419972 1.428424 1.395760 1.299530 1.688100 2.047931 1.320892 1.540001 1.900492 1.726733 1.462936 1.863855 1.216158 1.195372 1.305552 1.170471 1.408090 1.305464 1.204270 1.087555 1.344231 1.107946 1.246272 1.226779 1.052190 1.333723 1.120387 1.048090 1.083798 1.011513 1.131919 0.991332 0.999012 1.242541 1.251122 1.285989 1.278975 1.214972 1.240182 1.291250 1.133771 1.369417 1.463914 1.349545 1.785135 1.455077 1.051896 1.410780 1.514571 1.449195 1.444359 1.290871 1.691930 1.580170 1.594693 1.933801 1.607834 1.587540 1.722399 1.506806 1.292501 2.121620 2.156614 2.307407 2.280442 2.044481 2.190969 1.641130 2.415369 2.444328 2.131805 1.822366 2.032817 1.912967 2.200115 1.759007 2.211280 1.739793 1.973966 1.751794 1.685415 2.364833 2.342814 2.048384 2.299999 1.932161 1.770472 2.409594 2.927941 2.573269 3.133322 2.314987 2.343866 2.281923 2.325384 2.279361 2.198335 2.448963 2.605897 2.540688 2.672930 2.670698 2.967372 2.777066 3.026042 3.034670 2.866190 2.913254 2.874247 2.911844 2.721674 2.817776 2.717762 2.947246 2.582362 2.660007 2.620945 2.744419 2.684157 2.723649 2.625427 2.643255 2.669495 2.782061 2.783617 2.726775 2.659146 2.641948 2.739438 2.754076 2.850452 2.996507 2.767450 2.730080 2.702686 3.027632 2.732895 2.689328 2.956265 3.983923 3.800547 5.180265 57.412821 57.406876 57.385292 57.396328 57.417281 57.406127 57.396357 57.394495 57.402403 57.389451 57.393171 57.395937 57.394259 57.389230 80.072273 80.072611 105.843871 7.266795069361D+02 PT8624.900S 2017-11-22T18:17:15.000+01:00 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 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.207041 -0.467013 -0.125575 0.203987 0.174614 0.139444 0.412609 0.435467 -0.767411 -0.870195 -0.874318 -0.865906 -0.856601 -0.482060 0.143533 -0.634617 -0.617189 0.241230 0.328165 0.292870 0.224552 0.236363 0.259438 0.239489 0.239766 0.227735 0.232158 0.232967 0.236238 0.227782 0.228991 0.236985 0.226172 0.226823 0.248838 0.210426 0.226846 0.205322 0.229118 0.00000 -9.93065 -9.92621 -9.92432 -9.90291 -9.90117 -9.89983 -9.89890 -9.89006 -9.88603 -9.88490 -9.88126 -9.87027 -0.93513 -0.85749 -0.83824 -0.76757 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85919 0.97205 0.86150 1.30017 1.05265 1.02779 0.41905 0.27589 0.34246 1.15914 0.83109 0.81921 0.76223 0.96897 1.03325 1.11738 0.12859 0.22045 0.43194 1.15939 0.83098 0.82862 0.73144 1.12554 0.94330 0.94074 0.36919 0.13312 0.09016 1.17435 0.81386 0.75426 0.37376 0.79721 0.93061 0.84968 -0.04996 -0.00913 0.15403 1.17438 0.81382 0.75225 0.43306 0.90988 0.87472 0.79699 -0.05091 0.00320 0.12949 1.17436 0.81387 0.74785 0.44065 0.91010 0.87600 0.80332 -0.05759 -0.01918 0.16555 1.17440 0.81393 0.75394 0.40474 0.90511 0.88086 0.79383 -0.25377 -0.03111 0.15998 1.17439 0.81394 0.75281 0.40743 0.90950 0.87926 0.79335 -0.25749 -0.03311 0.16905 1.17438 0.81395 0.74953 0.56091 0.92497 0.89080 0.80333 0.25796 0.27705 0.26951 1.17417 0.81426 0.72050 0.73946 0.92561 0.89717 0.91590 0.20856 0.20811 0.22628 1.17418 0.81426 0.71856 0.74995 0.91681 0.90281 0.91355 0.22494 0.20698 0.23258 1.17419 0.81429 0.72234 0.73512 0.90563 0.90640 0.91815 0.23530 0.20698 0.23138 1.17419 0.81428 0.72224 0.73299 0.91818 0.89715 0.91398 0.26754 0.19385 0.21771 1.17432 0.81411 0.73067 0.67094 0.89273 0.79486 0.95571 0.14849 0.04459 0.23884 1.17456 0.81410 0.79041 0.26784 0.89200 0.82479 0.75827 0.09560 0.09235 0.14582 1.17430 0.81433 0.73332 0.69454 0.93834 0.91188 0.82424 0.21128 0.19609 0.11583 1.17430 0.81435 0.73502 0.68702 0.86412 0.94313 0.86481 0.15335 0.22307 0.14928 0.51819 0.25090 0.47431 0.17058 0.50209 0.21473 0.50999 0.27167 0.51401 0.26157 0.50945 0.25387 0.51353 0.23691 0.50865 0.26289 0.50782 0.25965 0.51013 0.24983 0.51307 0.25720 0.50877 0.25517 0.50873 0.26493 0.50876 0.26243 0.51290 0.25349 0.50936 0.26378 0.51307 0.26115 0.51348 0.24822 0.50903 0.28324 0.51267 0.26280 0.50958 0.28758 0.51327 0.25452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243252 -0.472249 -0.152496 0.211336 0.163123 0.145069 0.398100 0.390872 -0.722371 -0.830028 -0.854632 -0.849794 -0.852114 -0.465274 0.144271 -0.614149 -0.608452 0.230905 0.355115 0.283184 0.218343 0.224421 0.236683 0.249555 0.228459 0.232532 0.240045 0.229722 0.236064 0.226332 0.228809 0.233612 0.226862 0.225779 0.238299 0.207733 0.224530 0.202841 0.232214 0.00000 8.15710397e-01 1.35522734e+00 6.38204126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0733 3.4446 1.6222 4.3354 -85.5170 -106.9079 -104.6833 5.5979 3.7325 -7.8124 13.5191 -7.8718 -5.6472 5.5979 3.7325 -7.8124 24.8257 97.9236 -19.2024 -20.1847 28.4378 -0.1665 5.4587 27.7611 5.3807 1.0147 -4347.7070 -1725.0215 -563.2460 -90.4122 -39.2604 -54.1663 207.2469 -70.4087 223.9400 -1047.2240 -871.5696 -379.2141 51.2542 -8.2290 -34.3397 0 -730.4523709 8.042E-9 1.588E-5 10.0510927,-5.8525025,-4.1985902,4.1619275,2.7750582,-5.8083262 C01 [X(C14H22N2O1)] 0.8157104 1.3552273 0.6382041 @ -0.000008001 -0.000054091 0.000000573 -0.000008523 -0.000002384 -0.000003662 0.000018730 0.000028321 0.000018801 0.000012337 0.000019691 -0.000002769 -0.000021559 -0.000017661 0.000003371 0.000037001 -0.000030830 0.000002430 0.000013562 -0.000020359 0.000008473 -0.000042515 0.000002921 -0.000007194 -0.000009914 0.000029991 -0.000013169 -0.000006709 0.000000175 0.000004004 0.000008507 0.000016908 0.000011796 -0.000007417 0.000006336 0.000011445 -0.000000369 -0.000007905 -0.000003596 -0.000007384 -0.000053750 -0.000002775 0.000021939 0.000084993 -0.000044399 -0.000002513 0.000018507 -0.000037018 0.000015948 0.000000770 0.000015363 -0.000001138 0.000001080 0.000003168 0.000004884 -0.000012848 0.000010639 -0.000009411 -0.000005192 -0.000003027 -0.000003726 -0.000012955 0.000011067 -0.000004149 -0.000000706 0.000005763 0.000007128 0.000003116 0.000000040 0.000000911 -0.000001949 -0.000009688 0.000006505 -0.000001549 -0.000005858 -0.000011188 0.000009668 0.000005491 0.000001245 -0.000008434 0.000006453 -0.000000492 0.000000658 0.000001909 0.000002080 -0.000004046 -0.000004931 0.000002267 -0.000005341 -0.000000918 0.000002549 0.000004486 0.000003282 -0.000000802 0.000002898 -0.000000250 -0.000004206 0.000009869 0.000006125 -0.000001178 0.000002068 -0.000001155 -0.000005349 0.000003640 0.000003711 0.000003030 -0.000004109 0.000004981 -0.000002018 -0.000000548 0.000000774 0.000001111 -0.000002719 -0.000003675 -0.000001172 0.000001278 0.000004424 212.16259999999988 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216308 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20580.inp" -scrdir="/scratch/" chk=000216308-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 000216308 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000036 0.055248 0.017603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.803042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.5130375857 214 496 214 64 64 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367240 0.000000 3.675401 2.702603 0.000000 3.016934 1.435231 4.090404 0.000000 3.255417 2.480130 5.146110 1.425301 0.000000 4.156184 2.447328 4.688550 1.428233 2.499262 0.000000 4.486912 3.766481 6.461825 2.445028 1.425479 2.861149 0.000000 5.188790 3.747491 6.104321 2.452903 2.875357 1.421028 2.481574 0.000000 5.287734 4.225227 6.834442 2.790373 2.450369 2.440731 1.413341 1.415643 0.000000 2.987836 2.930374 5.223680 2.560545 1.515641 3.884564 2.558084 4.389282 3.845954 0.000000 4.691558 2.841672 4.215482 2.549157 3.877430 1.520642 4.381253 2.567769 3.850957 5.105372 0.000000 5.357395 5.046920 7.706325 3.855393 2.567496 4.380699 1.520231 3.856839 2.533262 2.991913 5.901055 0.000000 6.525384 5.020121 7.089169 3.867406 4.395966 2.572877 3.857240 1.521457 2.535878 5.909405 3.021085 5.062831 0.000000 2.460039 2.433373 1.484334 3.832649 4.590420 4.778736 5.982527 6.130356 6.603209 4.360758 4.708693 7.060396 7.316798 0.000000 1.266142 1.384548 2.524786 2.531207 3.185843 3.625167 4.542081 4.866480 5.200990 3.124216 3.933126 5.626198 6.156830 1.548797 0.000000 4.204879 3.411804 1.482729 4.631272 5.859983 4.890918 7.059212 6.287688 7.211947 6.182472 4.056279 8.406154 7.049080 2.459003 3.234634 0.000000 4.899492 3.941322 1.480546 5.304954 6.262095 5.919500 7.595475 7.309882 8.017918 6.165327 5.408610 8.773178 8.265825 2.486098 3.785625 2.458768 0.000000 6.292464 5.322582 7.923155 3.887735 3.438926 3.430969 2.165903 2.167976 1.097403 4.720559 4.731545 2.710522 2.712875 7.695873 6.277949 8.264185 9.099434 0.000000 3.197893 1.036160 2.079771 2.155634 3.321874 2.761753 4.530975 4.136375 4.823130 3.781328 2.688860 5.859183 5.232241 2.395107 2.006955 2.850208 3.206720 5.904867 0.000000 2.410802 3.233055 5.348594 3.052595 2.172235 4.378076 3.138663 4.929094 4.402135 1.105664 5.519743 3.448829 6.432741 4.252885 2.980817 6.203187 6.367294 5.250277 4.185877 0.000000 2.952075 2.611432 4.508009 2.727810 2.170007 4.114399 3.406048 4.868013 4.560387 1.105032 5.114003 3.975498 6.364154 3.691894 2.757762 5.644083 5.276803 5.506104 3.269625 1.770202 0.000000 4.024657 3.960397 6.216355 3.442090 2.177429 4.638117 2.700874 4.892305 4.084054 1.102479 5.960886 2.584305 6.374823 5.370070 4.208612 7.238973 7.051565 4.778978 4.741680 1.794755 1.787764 0.000000 4.148227 2.658525 3.633541 2.782560 4.163106 2.176440 4.868424 3.358904 4.525631 5.217559 1.105437 6.364571 3.897274 4.081326 3.421444 3.225416 4.945572 5.454837 2.534318 5.435324 5.177006 6.190314 0.000000 5.625622 3.920538 5.189005 3.465359 4.673942 2.182903 4.912729 2.688366 4.091511 6.013813 1.100926 6.400773 2.546934 5.740465 4.962528 4.830120 6.350885 4.783624 3.781077 6.415836 6.121609 6.812960 1.783867 0.000000 5.137374 2.983413 3.897545 2.966048 4.295293 2.192664 4.908419 3.239587 4.465021 5.388841 1.109433 6.406194 3.648984 4.663500 4.166057 3.879217 4.865611 5.349781 2.466999 5.931674 5.194910 6.207689 1.780051 1.776861 0.000000 2.606454 3.301333 2.180483 4.619334 5.336129 5.515824 6.694809 6.845931 7.316902 5.057823 5.376330 7.726484 7.994333 1.111660 2.158196 2.624423 3.046370 8.392418 3.368349 4.727945 4.501304 6.076297 4.582761 6.334739 5.452734 0.000000 2.903928 2.950321 2.120525 4.283920 4.797385 5.391490 6.222617 6.687063 7.006377 4.256785 5.488257 7.149104 7.960974 1.106683 2.150400 3.376191 2.535439 8.089456 2.920245 4.201774 3.404162 5.139037 5.000999 6.562132 5.337017 1.784299 0.000000 6.290413 5.915380 8.607078 4.615814 3.476375 4.860224 2.172556 4.030833 2.615807 4.080833 6.357436 1.103458 4.972907 8.030278 6.566432 9.213955 9.710101 2.324795 6.693820 4.496578 5.056467 3.673831 6.902545 6.690875 6.917632 8.684034 8.181866 0.000000 5.049006 5.243045 7.839703 4.206062 2.866911 4.910868 2.185879 4.547780 3.308315 2.920166 6.400413 1.105800 5.802663 7.007177 5.554620 8.529697 8.940331 3.538564 6.159917 3.026896 3.998131 2.516342 6.696995 6.951073 6.981477 7.548046 7.075788 1.785822 0.000000 5.780702 5.334676 7.887572 4.266614 2.937083 4.912335 2.189215 4.490585 3.240984 3.018578 6.408884 1.107574 5.708744 7.260102 5.942710 8.745937 8.808643 3.426950 6.063644 3.668357 3.837821 2.286225 6.925709 6.984093 6.749736 8.007483 7.192360 1.782955 1.777685 0.000000 6.588850 5.281648 7.174532 4.264141 4.935680 2.929823 4.510400 2.191299 3.259468 6.437996 3.034029 5.738830 1.107309 7.414074 6.283887 6.914581 8.426861 3.452178 5.497971 6.810688 6.903466 7.012855 3.690890 2.314518 3.840096 7.967251 8.177499 5.652560 6.337931 6.499857 0.000000 7.271645 5.894125 8.102370 4.623829 4.870225 3.477463 4.025190 2.171309 2.612553 6.354758 4.108663 4.965890 1.103338 8.248317 7.009155 8.118585 9.272819 2.320243 6.183607 6.891753 6.924090 6.662536 4.970974 3.639867 4.706166 8.930415 8.840140 4.640068 5.757104 5.618237 1.781130 0.000000 7.038144 5.241061 7.048011 4.243411 4.925391 2.900009 4.534184 2.191038 3.298200 6.401396 2.982839 5.776921 1.106439 7.481820 6.485466 7.007948 8.096010 3.518428 5.241410 7.031602 6.700299 6.871145 3.992976 2.415518 3.301640 8.230929 8.102573 5.739289 6.599075 6.273990 1.780191 1.782999 0.000000 5.161267 3.975823 2.127909 5.063284 6.386294 5.074543 7.498411 6.426333 7.488698 6.856774 3.990995 8.912375 7.000611 3.408419 4.109367 1.104376 2.709925 8.505085 3.217087 7.007893 6.303742 7.879917 3.299951 4.627529 3.608994 3.699873 4.220770 9.662602 9.152197 9.230717 6.862705 8.095334 6.798428 0.000000 3.706223 3.045335 2.126405 4.076176 5.330724 4.227474 6.436582 5.574013 6.511401 5.811978 3.419313 7.805261 6.310011 2.650509 2.897216 1.103755 3.410703 7.535786 2.732794 5.763201 5.460711 6.897900 2.433004 4.140843 3.534351 2.750459 3.719801 8.552617 7.899656 8.264607 6.078651 7.366249 6.391876 1.789776 0.000000 4.620086 4.311342 2.170820 5.574368 6.727840 5.905171 7.961996 7.291270 8.177040 6.914616 5.090808 9.257357 8.053911 2.824692 3.836228 1.116061 2.771926 9.229895 3.858304 6.799778 6.360766 7.980169 4.177119 5.810399 4.974775 2.563786 3.669920 10.090562 9.284702 9.612887 7.846455 9.119556 8.054887 1.800859 1.795528 0.000000 5.750608 4.456600 2.121571 5.708773 6.780994 6.096039 8.031491 7.455620 8.294963 6.862371 5.380324 9.285838 8.250545 3.427260 4.565965 2.684457 1.104708 9.346956 3.554961 7.171165 5.996752 7.730702 5.009722 6.218312 4.674557 4.002453 3.583189 10.164423 9.560338 9.317359 8.407719 9.279796 7.941775 2.462871 3.688496 3.089811 0.000000 5.292878 4.767070 2.177224 6.180417 7.096692 6.841128 8.466376 8.249823 8.941224 6.884376 6.302817 9.604252 9.214191 2.843521 4.335716 2.797301 1.116352 10.032491 4.148019 6.945573 5.998767 7.782907 5.710339 7.219264 5.839514 3.017058 2.839166 10.567390 9.677030 9.661412 9.302201 10.233450 9.088275 3.155621 3.805113 2.647104 1.795978 0.000000 4.982013 3.990929 2.125312 5.293369 6.060370 6.064928 7.403232 7.395584 7.954217 5.783226 5.784352 8.465476 8.454148 2.717538 3.892279 3.410579 1.103904 9.024439 3.328082 6.075152 4.789568 6.556296 5.472363 6.788294 5.197668 3.451809 2.330632 9.441372 8.646310 8.370119 8.746769 9.399528 8.284608 3.694714 4.235811 3.795479 1.787188 1.799927 0.000000 C14H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:12,13,10,11,16,17,9,14,7,8,5,6,15,4,2,3,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNC3C3C3C3C3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s6;s7;s8;s3;s1s2s14;s3;s3;s9;s2;s10;s10;s10;s11;s11;s11;s14;s14;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7222026 0.2845852 0.2224093 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= 10731 NPrTT= 53724 LenC2= 9764 LenP2D= 31392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.057011563205 -730.038322975676 0.018688587529 -730.278190892753 -0.239867917077 -729.695251620234 0.582939272520 -730.407323954717 -0.712072334484 -730.449090183071 -0.041766228353 -730.452150991119 -0.003060808048 -730.452277736336 -0.000126745217 -730.452300898619 -0.000023162283 -730.452303140216 -0.000002241597 -730.452373831753 -0.000070691536 -730.452374087049 -0.000000255297 -730.452373996380 0.000000090670 -730.452374153895 -0.000000157516 -730.452374168649 -0.000000014754 -730.452374169132 -0.000000000482 -730.452374169208 -0.000000000077 -730.452374169247 -0.000000000039 -730.452374169 18 7.266793968746e+02 -4.170254809527e+03 1.477610000898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606961. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.15D+02 8.76D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.96D+01 2.21D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.73D-01 3.82D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 3.24D-05 4.94D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 4.52D-09 7.12D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 4.04D-13 6.49D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.67D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.64D-15 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.053 1.414 187.837 -1.551 -0.975 113.659 347.274 5.324 337.978 -4.463 -17.092 204.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2890.700S 2017-11-22T18:29:25.000+01:00 -18.72321 -14.01628 -14.01470 -9.98985 -9.93249 -9.93065 -9.92622 -9.92433 -9.90292 -9.90117 -9.89983 -9.89890 -9.89006 -9.88603 -9.88490 -9.88126 -9.87027 -0.93513 -0.85750 -0.83824 -0.76756 -0.71420 -0.69224 -0.66101 -0.65221 -0.65010 -0.63350 -0.59978 -0.56874 -0.56217 -0.54248 -0.50616 -0.47985 -0.46177 -0.44154 -0.43935 -0.42935 -0.41341 -0.40199 -0.38313 -0.37673 -0.37199 -0.36562 -0.36017 -0.35778 -0.35493 -0.35292 -0.34639 -0.34029 -0.34002 -0.33843 -0.33323 -0.32943 -0.32608 -0.31645 -0.30893 -0.28892 -0.28175 -0.27852 -0.23320 -0.20203 -0.19024 -0.18983 -0.17865 -0.03280 -0.01743 -0.00091 0.05333 0.07563 0.09128 0.09329 0.09607 0.09994 0.10620 0.10646 0.11463 0.11756 0.12715 0.13337 0.14155 0.14686 0.14823 0.15144 0.15477 0.15706 0.16372 0.16585 0.17074 0.17366 0.17936 0.18113 0.18581 0.18937 0.20090 0.20244 0.21046 0.21547 0.22678 0.23113 0.23350 0.24367 0.25333 0.26719 0.27144 0.27497 0.28179 0.29046 0.29707 0.30068 0.30266 0.31267 0.31600 0.32054 0.32726 0.33285 0.33499 0.35199 0.35745 0.36187 0.37064 0.37939 0.39389 0.39611 0.40222 0.41141 0.42520 0.42686 0.43100 0.43664 0.45234 0.45738 0.46228 0.46801 0.47186 0.48150 0.48735 0.51133 0.51914 0.53003 0.54416 0.57498 0.60119 0.60742 0.61771 0.63458 0.65429 0.65749 0.67860 0.72561 0.73420 0.74946 0.79088 0.79548 0.81377 0.83549 0.84505 0.86022 0.87649 0.88605 0.90342 0.90395 0.93047 0.94218 0.96165 0.97875 0.98242 0.99861 1.00691 1.01618 1.04452 1.05827 1.07155 1.07916 1.09078 1.10510 1.11012 1.11660 1.11831 1.13485 1.14862 1.16195 1.17251 1.18602 1.19589 1.20903 1.21973 1.25488 1.27424 1.29996 1.32713 1.35723 1.37408 1.38924 1.40342 1.47381 1.52494 1.73182 22.33066 22.44467 22.52054 22.57822 22.58674 22.61911 22.62445 22.63421 22.64840 22.66388 22.66672 22.72366 22.74218 22.85358 31.50097 31.53888 41.58378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243279 -0.472189 -0.152472 0.211176 0.163145 0.145205 0.398193 0.390725 -0.722411 -0.829979 -0.854673 -0.849801 -0.852125 -0.465431 0.144338 -0.614161 -0.608398 0.230915 0.355056 0.283206 0.218338 0.224412 0.236694 0.249565 0.228489 0.232549 0.240085 0.229731 0.236062 0.226326 0.228813 0.233621 0.226875 0.225793 0.238291 0.207760 0.224530 0.202831 0.232195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.243279 -0.117132 -0.152472 0.211176 0.163145 0.145205 0.398193 0.390725 -0.491496 -0.104024 -0.139925 -0.157682 -0.162816 0.007204 0.144338 0.057683 0.051158 0.00000 -9.28979382e-01 1.00662256e+00 -1.01628012e+00 2.21053273e+02 1.41373950e+00 1.87836976e+02 -1.55101176e+00 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