Gaussian 09 GINC-KIMIK2070 CBGUSER 000271702 EM64L-G09RevD.01 15-Mar-2018 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 214.15859999999992 0 1 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28785.inp" -scrdir="/scratch/" chk=000271702.chk nprocshared=4 mem=3GB #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 000271702 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 3 7 17 34 17 35 36 6 7 18 19 8 20 21 9 11 22 23 10 24 25 12 13 26 27 28 14 29 15 30 16 31 16 32 33 1.2096 1.3795 1.3024 1.4377 1.029 1.4251 1.0085 1.0159 1.5346 1.5082 1.1119 1.1086 1.5348 1.1085 1.1067 1.5134 1.5264 1.1075 1.1082 1.5055 1.1177 1.1102 1.4019 1.4041 1.0961 1.0964 1.0962 1.3985 1.0875 1.396 1.0909 1.3976 1.0887 1.3997 1.089 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 17 17 17 35 6 6 6 7 7 18 5 5 5 8 8 20 2 2 5 6 6 6 11 11 22 7 7 7 10 10 24 9 9 12 8 8 8 26 26 27 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 17 34 34 35 36 36 7 18 19 18 19 19 8 20 21 20 21 21 5 9 9 11 22 23 22 23 23 10 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 3 4 4 121.408 115.0386 120.0118 118.4027 120.3363 114.6346 112.7859 111.1931 109.8479 110.9549 109.8977 110.5493 104.176 111.3852 109.614 110.6371 109.8422 109.9354 105.2476 128.0692 115.1071 116.8234 111.5547 110.083 109.8796 109.7271 109.6916 105.7401 111.0979 110.5829 108.922 109.3042 111.7745 104.9984 120.5087 119.7172 119.7731 111.8046 111.7027 111.1742 107.2918 107.3403 107.2778 119.9336 120.3104 119.7553 120.007 119.6704 120.3226 120.2578 119.772 119.9702 120.205 119.8448 119.9501 119.8233 120.1324 120.0442 126.57 121.2291 112.1971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 2 2 34 34 35 35 36 36 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 5 20 20 20 21 21 21 2 2 2 5 5 5 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 7 7 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 34 5 9 1 4 1 4 1 3 1 3 8 20 21 8 20 21 8 20 21 2 9 2 9 2 9 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 167.456 16.2781 -3.089 177.0696 2.4479 -176.8421 154.1157 -25.1742 151.6913 -28.9756 12.049 -168.6179 177.4074 -60.821 54.8081 -60.7193 61.0523 176.6814 53.9288 175.7004 -68.6704 -79.7704 100.0687 158.3852 -21.7757 43.9395 -136.2214 -179.9162 -57.8542 58.2076 58.4447 -179.4933 -63.4314 -56.9145 65.1475 -178.7906 -111.9848 9.575 124.4706 68.1551 -170.2851 -55.3894 60.142 -60.1093 -179.9095 -62.125 177.6237 57.8236 -177.8734 61.8753 -57.9248 -113.225 67.136 124.4706 -55.1684 8.6728 -170.9663 -179.4743 0.2159 0.1645 179.8547 179.5503 -0.468 -0.0915 179.8903 -0.1472 179.7761 -179.8391 0.0842 0.0003 -179.8854 -179.9813 0.133 0.0558 179.9371 -179.8673 0.0139 0.0178 -179.8636 179.9033 0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8742 LenP2D= 27974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.76D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00103 0.00305 0.00308 0.00416 0.00600 0.00675 0.01208 0.01283 0.01414 0.01465 0.01499 0.01787 0.02048 0.02075 0.02093 0.02102 0.02106 0.02113 0.02115 0.02122 0.03475 0.03510 0.04034 0.04766 0.04821 0.04875 0.05391 0.05498 0.05535 0.05556 0.06041 0.06521 0.08336 0.08367 0.09476 0.10020 0.12212 0.12223 0.12633 0.13012 0.13317 0.15835 0.15996 0.16000 0.16000 0.16001 0.16001 0.16006 0.16012 0.16108 0.16410 0.21794 0.21889 0.21999 0.22007 0.22104 0.22261 0.22451 0.23448 0.24548 0.24770 0.24907 0.25149 0.26206 0.29036 0.29436 0.29986 0.31206 0.31629 0.31865 0.32338 0.32474 0.32618 0.32770 0.32798 0.32844 0.32888 0.33011 0.34096 0.34127 0.34315 0.34719 0.34940 0.34997 0.35091 0.35108 0.35700 0.41048 0.41617 0.41686 0.42550 0.43359 0.45284 0.45551 0.45825 0.45951 0.46356 0.49791 0.52918 0.70601 0.91095 RFO step: Lambda=-1.90758981D-08. 1 2 3 0.00140866 0.00000114 0.00000000 0.00000076 0.00000035 0.00000035 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 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 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 2.37377 2.62421 2.49163 2.67647 1.94305 2.64504 1.92361 1.92112 2.94361 2.87632 2.08946 2.10121 2.92050 2.09431 2.09606 2.87589 2.91742 2.09725 2.09526 2.89244 2.08808 2.09446 2.67789 2.68280 2.09069 2.09022 2.08860 2.67377 2.07413 2.66788 2.07261 2.67064 2.07143 2.67519 2.07128 2.07093 2.07251 2.08058 2.11433 2.08668 2.17395 2.03038 2.07696 1.96819 1.90344 1.90575 1.89518 1.94494 1.84164 1.96411 1.90263 1.92222 1.90756 1.91365 1.85008 2.20239 2.01544 2.06523 1.96677 1.90845 1.90524 1.91262 1.91390 1.85340 1.96687 1.87315 1.91074 1.92572 1.90692 1.87819 2.11823 2.09277 2.07218 1.93926 1.93696 1.94464 1.87755 1.88163 1.88101 2.10778 2.08526 2.09011 2.10582 2.07818 2.09918 2.09571 2.09269 2.09479 2.09814 2.09169 2.09335 2.08674 2.09796 2.09847 2.17977 2.14211 1.96130 -3.09615 -0.01553 -0.01456 -3.13922 0.02799 -3.11603 -3.05361 0.08555 -3.06593 0.07804 0.00874 -3.13048 3.13145 -1.03249 0.99046 -1.04493 1.07433 3.09727 0.95927 3.07853 -1.18171 -1.46503 1.65920 2.70663 -0.45233 0.68550 -2.47346 3.12615 -1.02547 0.99524 1.00971 3.14127 -1.12121 -1.01123 1.12033 3.14104 -1.96109 0.16244 2.19610 1.19602 -2.96363 -0.92997 1.04500 -1.04331 -3.13957 -1.08421 3.11066 1.01440 -3.11217 1.08271 -1.01356 -2.08584 1.06009 2.10388 -1.03338 0.04231 -3.09495 -3.13553 -0.00357 0.00178 3.13374 3.13470 -0.00306 -0.00267 -3.14043 -0.00107 3.13782 -3.13301 0.00588 0.00287 -3.13502 3.14058 0.00269 0.00121 3.13941 -3.13767 0.00053 -0.00211 -3.14030 3.13578 -0.00242 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00003 -0.00007 -0.00002 -0.00009 -0.00001 0.00003 0.00004 0.00011 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 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-0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 0.00196 0.00173 0.00205 0.00182 0.00189 0.00166 -0.00024 -0.00031 -0.00002 -0.00009 0.00021 0.00012 -0.00002 -0.00011 0.00003 0.00000 0.00010 0.00007 0.00003 0.00002 0.00013 0.00011 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 2.37386 2.62416 2.49159 2.67637 1.94304 2.64496 1.92359 1.92111 2.94360 2.87640 2.08945 2.10118 2.92048 2.09431 2.09606 2.87590 2.91743 2.09724 2.09526 2.89243 2.08806 2.09444 2.67787 2.68281 2.09069 2.09022 2.08860 2.67377 2.07413 2.66786 2.07261 2.67062 2.07142 2.67519 2.07128 2.07093 2.07254 2.08061 2.11430 2.08673 2.17422 2.03024 2.07693 1.96817 1.90342 1.90582 1.89512 1.94489 1.84173 1.96410 1.90261 1.92224 1.90757 1.91366 1.85008 2.20242 2.01545 2.06520 1.96675 1.90846 1.90525 1.91262 1.91389 1.85340 1.96675 1.87314 1.91074 1.92574 1.90694 1.87830 2.11826 2.09273 2.07218 1.93925 1.93695 1.94463 1.87755 1.88165 1.88103 2.10778 2.08526 2.09011 2.10582 2.07816 2.09920 2.09570 2.09269 2.09479 2.09813 2.09169 2.09336 2.08675 2.09796 2.09847 2.17976 2.14197 1.96145 -3.09626 -0.01483 -0.01448 -3.13923 0.02858 -3.11549 -3.05381 0.08530 -3.06694 0.07706 0.00934 -3.12984 3.13150 -1.03244 0.99049 -1.04498 1.07426 3.09720 0.95935 3.07860 -1.18165 -1.46554 1.65878 2.70620 -0.45266 0.68502 -2.47384 3.12594 -1.02568 0.99503 1.00952 3.14108 -1.12138 -1.01143 1.12014 3.14085 -1.96097 0.16250 2.19628 1.19606 -2.96366 -0.92988 1.04485 -1.04345 -3.13972 -1.08437 3.11052 1.01425 -3.11232 1.08257 -1.01370 -2.08387 1.06182 2.10592 -1.03157 0.04421 -3.09328 -3.13577 -0.00388 0.00176 3.13365 3.13491 -0.00294 -0.00269 -3.14054 -0.00104 3.13782 -3.13291 0.00596 0.00290 -3.13500 3.14070 0.00280 0.00120 3.13939 -3.13766 0.00053 -0.00213 -3.14032 3.13578 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.005928 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.060824e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 3 7 17 34 17 35 36 6 7 18 19 8 20 21 9 11 22 23 10 24 25 12 13 26 27 28 14 29 15 30 16 31 16 32 33 1.2561 1.3887 1.3185 1.4163 1.0282 1.3997 1.0179 1.0166 1.5577 1.5221 1.1057 1.1119 1.5455 1.1083 1.1092 1.5219 1.5438 1.1098 1.1088 1.5306 1.105 1.1083 1.4171 1.4197 1.1063 1.1061 1.1052 1.4149 1.0976 1.4118 1.0968 1.4132 1.0962 1.4156 1.0961 1.0959 -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 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 3 2 2 17 17 17 35 6 6 6 7 7 18 5 5 5 8 8 20 2 2 5 6 6 6 11 11 22 7 7 7 10 10 24 9 9 12 8 8 8 26 26 27 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 17 34 34 35 36 36 7 18 19 18 19 19 8 20 21 20 21 21 5 9 9 11 22 23 22 23 23 10 24 25 24 25 25 12 13 13 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 3 4 4 118.7463 119.2085 121.1419 119.5581 124.5582 116.3322 119.0013 112.7692 109.059 109.1914 108.5857 111.4366 105.518 112.5353 109.0129 110.1352 109.2951 109.6441 106.002 126.1877 115.4763 118.3292 112.6876 109.346 109.162 109.585 109.6585 106.192 112.6936 107.3238 109.4774 110.3356 109.2585 107.6124 121.3654 119.9071 118.7271 111.1114 110.9795 111.4197 107.5757 107.8095 107.7738 120.7666 119.4764 119.7546 120.6547 119.0708 120.2742 120.0753 119.9021 120.0224 120.2144 119.845 119.9402 119.5617 120.2045 120.2336 124.8915 122.734 112.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 2 2 34 34 35 35 36 36 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 5 20 20 20 21 21 21 2 2 2 5 5 5 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 7 7 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 17 34 5 9 1 4 1 4 1 3 1 3 8 20 21 8 20 21 8 20 21 2 9 2 9 2 9 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -177.3965 -0.8899 -0.8345 -179.8643 1.6037 -178.5355 -174.959 4.9017 -175.6646 4.4712 0.501 -179.3632 179.4186 -59.157 56.749 -59.87 61.5544 177.4604 54.9624 176.3867 -67.7072 -83.9401 95.0649 155.0784 -25.9167 39.2762 -141.7188 179.1154 -58.7549 57.023 57.8519 179.9817 -64.2404 -57.9394 64.1903 179.9682 -112.3624 9.3071 125.8272 68.5271 -169.8034 -53.2833 59.8741 -59.7773 -179.8843 -62.1208 178.2278 58.1208 -178.314 62.0346 -58.0724 -119.5097 60.7385 120.5434 -59.2084 2.4244 -177.3273 -179.6526 -0.2046 0.102 179.55 179.6051 -0.1752 -0.1532 -179.9334 -0.0616 179.7837 -179.5081 0.3371 0.1643 -179.6237 179.9419 0.1539 0.0696 179.8751 -179.7754 0.0301 -0.1207 -179.9262 179.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756756 0.000000 2.366989 1.379477 0.000000 2.298148 3.626219 2.376110 0.000000 5.105177 2.528537 2.951997 5.150278 0.000000 5.465633 3.285105 3.478541 5.326802 1.534597 0.000000 4.046008 1.302416 2.339193 4.702568 1.508224 2.510612 0.000000 6.760776 4.671266 4.634918 6.216729 2.535364 1.534756 3.873194 0.000000 4.886937 2.378951 3.685230 5.998287 2.573931 3.476630 1.513408 4.801495 0.000000 5.891308 3.377225 4.562337 6.890294 3.140515 4.371708 2.489453 5.429265 1.505534 0.000000 7.477560 5.710029 5.590155 6.847040 3.894126 2.531161 5.041302 1.526418 5.907972 6.714872 0.000000 7.225056 4.612107 5.741437 8.105724 3.711960 4.784142 3.525097 5.572477 2.524892 1.401933 6.820873 0.000000 5.772084 3.598358 4.633266 6.783195 3.882811 5.294361 3.112102 6.330173 2.516759 1.404129 7.705001 2.427338 0.000000 8.257542 5.710160 6.759198 9.075122 4.782066 5.960354 4.699647 6.571298 3.807696 2.424478 7.885391 1.398550 2.797058 0.000000 7.023414 4.928060 5.847747 7.917491 4.913376 6.373769 4.397213 7.221026 3.800861 2.425044 8.657148 2.798426 1.395968 2.420359 0.000000 8.173525 5.843754 6.807620 8.994724 5.298059 6.664381 5.056523 7.330760 4.307846 2.802361 8.740869 2.424677 2.423601 1.397602 1.399681 0.000000 1.209644 2.376715 1.437720 1.425057 4.361736 4.705686 3.587536 5.861489 4.735814 5.685816 6.622968 6.956058 5.615630 7.971778 6.834904 7.922435 0.000000 6.069967 3.372341 3.973556 6.215554 1.111947 2.179481 2.157015 2.789931 2.626270 2.749281 4.203757 2.929544 3.642608 3.910822 4.466715 4.581693 5.389508 0.000000 5.129321 2.808658 2.795126 4.779765 1.108644 2.191113 2.162794 2.752367 3.403549 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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 1.13245 0.85924 0.97575 0.81995 1.20046 1.13645 1.07635 0.39875 0.32851 0.27534 1.15986 0.83010 0.90157 0.75481 0.86374 1.06609 0.95745 0.05196 0.15447 0.19407 1.15922 0.83110 0.83297 0.72811 0.98925 1.00783 1.08480 0.21200 0.21517 0.35112 1.15920 0.83123 0.83079 0.74142 1.05769 1.06722 0.99837 0.35565 0.36333 0.22681 1.17422 0.81414 0.71978 0.65995 0.90914 0.88776 0.89683 0.16744 0.16401 0.15696 1.17430 0.81422 0.72605 0.60579 0.88230 0.88103 0.89490 0.12944 0.10750 0.14740 1.17438 0.81400 0.76133 0.37099 0.85390 0.85875 0.84799 0.03502 0.06565 0.09614 1.17428 0.81428 0.72516 0.59822 0.89288 0.88100 0.88757 0.11491 0.10877 0.14463 1.17421 0.81409 0.72049 0.73906 0.86431 0.94686 0.89085 0.08788 0.28261 0.15796 1.17439 0.81395 0.75902 0.36394 0.86566 0.91412 0.81417 -0.04370 -0.21947 0.05401 1.17422 0.81434 0.72596 0.67573 0.89420 0.91074 0.91578 0.17424 0.20409 0.21577 1.17436 0.81403 0.75221 0.53294 0.88510 0.91806 0.82782 0.12884 0.19108 0.22732 1.17435 0.81402 0.75221 0.54718 0.88845 0.92621 0.81694 0.11820 0.19776 0.16072 1.17439 0.81412 0.75576 0.50933 0.88379 0.92376 0.81351 0.10149 0.10842 0.14425 1.17439 0.81411 0.75587 0.51260 0.88031 0.92250 0.81819 0.05099 0.09879 0.19885 1.17438 0.81414 0.75484 0.52231 0.89430 0.90458 0.82342 0.17193 -0.00592 0.19851 1.17450 0.81449 0.79957 0.12550 0.81719 0.83895 0.83825 0.13224 0.11347 0.09170 0.50934 0.24241 0.51164 0.26617 0.51293 0.27141 0.51596 0.28290 0.51482 0.29201 0.51429 0.28007 0.50208 0.24281 0.51120 0.28531 0.51473 0.27017 0.51433 0.26867 0.51484 0.26275 0.52111 0.23731 0.51641 0.21987 0.52007 0.25246 0.51951 0.25120 0.51980 0.24862 0.49520 0.21950 0.50306 0.20633 0.49354 0.18048 1.3248 -3.4212 4.0857 5.4911 -91.8712 -102.9400 -103.2709 1.1740 9.5329 14.1401 7.4895 -3.5793 -3.9102 1.1740 9.5329 14.1401 -28.3965 21.4034 14.8488 -14.2214 36.0289 64.7726 -10.2835 9.0242 40.9246 29.5653 -4577.9524 -2711.2265 -442.5520 66.4214 48.9588 -60.4437 215.0496 87.3449 105.2474 -1069.9151 -850.4322 -546.0530 146.5425 133.1604 -62.2684 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 0 214.15859999999992 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818569 0.000000 2.370501 1.388670 0.000000 2.332063 3.630583 2.339740 0.000000 5.130008 2.534774 2.885133 4.995878 0.000000 5.715606 3.361935 3.487335 5.319095 1.557691 0.000000 4.133608 1.318512 2.329814 4.668394 1.522085 2.564828 0.000000 6.966244 4.755795 4.650117 6.161422 2.580715 1.545460 3.939090 0.000000 5.037216 2.404316 3.700016 6.016019 2.613661 3.507605 1.521857 4.848776 0.000000 5.948338 3.445242 4.637792 6.901866 3.230987 4.433372 2.540903 5.506661 1.530614 0.000000 7.850724 5.843391 5.671964 6.936522 3.961462 2.571461 5.136199 1.543834 5.959965 6.783005 0.000000 7.333892 4.727400 5.872220 8.166585 3.922077 4.927607 3.641696 5.752732 2.570756 1.417076 6.957338 0.000000 5.700609 3.648627 4.698240 6.743524 3.894283 5.317270 3.127397 6.350667 2.554433 1.419676 7.739739 2.440793 0.000000 8.315003 5.844313 6.919915 9.132695 4.997371 6.112642 4.827543 6.761576 3.872088 2.461981 8.028622 1.414899 2.823359 0.000000 6.912204 5.007524 5.951857 7.881530 4.973248 6.429047 4.448788 7.276059 3.857899 2.460163 8.714501 2.820733 1.411779 2.444460 0.000000 8.135808 5.963844 6.957469 9.009745 5.448877 6.778129 5.158856 7.462768 4.378555 2.848028 8.848148 2.450170 2.451264 1.413240 1.415647 0.000000 1.256144 2.419494 1.416328 1.399695 4.300858 4.810815 3.617375 5.926896 4.820133 5.745007 6.821640 7.065804 5.604714 8.067982 6.820183 7.965009 0.000000 6.053925 3.360352 3.892502 6.021792 1.105694 2.184898 2.147579 2.817359 2.666478 2.819345 4.247490 3.165602 3.599512 4.131642 4.471344 4.700074 5.295418 0.000000 4.992376 2.797505 2.684797 4.485899 1.111915 2.191226 2.188645 2.783335 3.473946 3.884879 4.235718 4.644500 4.208174 5.532821 5.169494 5.764155 4.017295 1.765435 0.000000 6.187101 3.715098 4.148306 6.102172 2.186195 1.108260 2.801589 2.179128 3.284408 4.311562 2.796982 4.639500 5.417499 5.919181 6.545256 6.763953 5.440455 2.518802 3.100760 0.000000 5.094404 3.163522 2.999748 4.556735 2.201412 1.109187 2.800933 2.184328 3.934828 5.066533 2.803513 5.756673 5.839322 6.987495 7.053323 7.562432 4.156916 3.105458 2.582774 1.770955 0.000000 6.820309 4.870276 4.491488 5.710618 2.811439 2.180943 4.224617 1.109815 5.350999 5.915683 2.182608 6.281573 6.546819 7.187116 7.418846 7.713103 5.680672 3.156712 2.554864 3.094607 2.541854 0.000000 7.665447 5.238721 5.323017 7.003473 2.794375 2.177777 4.217892 1.108763 4.883989 5.275020 2.182771 5.268650 6.165564 6.146241 6.930162 6.924859 6.673090 2.576092 3.074823 2.533220 3.095984 1.774070 0.000000 4.622063 2.428631 3.814978 5.992973 3.508679 4.299671 2.130366 5.744452 1.104965 2.176976 6.762007 3.293310 2.856529 4.504222 4.191381 4.867665 4.677147 3.727961 4.281014 4.040284 4.505441 6.226667 5.889961 0.000000 5.818463 3.163736 4.362950 6.670925 2.836259 3.290264 2.160856 4.572252 1.108339 2.165704 5.497167 2.639270 3.458698 4.051502 4.625003 4.865541 5.539713 2.766668 3.880911 2.736023 3.821427 5.277607 4.545021 1.786190 0.000000 7.453005 5.776934 5.426923 6.402937 4.293089 2.839833 5.302179 2.199504 6.265776 7.253385 1.106345 7.603517 8.147384 8.746302 9.221650 9.496303 6.416810 4.818932 4.482202 3.160280 2.619202 2.550570 3.109745 6.942029 5.874477 0.000000 8.238160 6.092524 6.136809 7.585193 4.281035 2.836947 5.296425 2.197648 5.869223 6.737137 1.106098 6.784614 7.841598 7.906796 8.829793 8.862855 7.315107 4.456782 4.798451 2.609397 3.162954 3.108597 2.548487 6.639815 5.221944 1.785076 0.000000 8.780676 6.807992 6.561989 7.692245 4.777578 3.534915 6.072552 2.202559 6.901362 7.593555 1.105242 7.662858 8.514389 8.624477 9.388729 9.442244 7.696315 4.937509 4.911966 3.813024 3.820699 2.528948 2.529257 7.759201 6.446410 1.787048 1.786442 0.000000 7.777074 5.063182 6.203991 8.536703 4.013750 4.692945 3.881550 5.456150 2.776170 2.177949 6.488348 1.097581 3.436409 2.179004 3.918284 3.442616 7.458511 3.240179 4.893652 4.194401 5.573217 6.148900 4.925734 3.540735 2.380930 7.185914 6.164393 7.189766 0.000000 4.747757 3.081139 4.040702 5.918082 3.954392 5.386190 2.967375 6.520027 2.740592 2.175208 7.899000 3.432477 1.096778 3.920128 2.181115 3.446467 4.755021 3.955310 4.121466 5.603673 5.713249 6.612533 6.510301 2.778407 3.807893 8.167310 8.083560 8.719222 4.339420 0.000000 9.361583 6.820702 7.885710 10.120001 5.749932 6.720152 5.729802 7.216841 4.748720 3.451891 8.395592 2.179414 3.919501 1.096153 3.439553 2.179214 9.079963 4.790854 6.317576 6.442179 7.668395 7.703926 6.477737 5.409337 4.733257 9.202152 8.195432 8.909379 2.506076 5.016262 0.000000 7.048523 5.513297 6.328901 8.037242 5.714735 7.228283 5.157803 8.059828 4.729511 3.450467 9.536718 3.916793 2.175928 3.438538 1.096075 2.180433 7.031442 5.307455 5.746601 7.443620 7.777093 8.087438 7.760202 4.943178 5.591659 9.995706 9.730117 10.193255 5.014335 2.510178 4.346797 0.000000 9.075687 7.000826 7.942704 9.920427 6.436850 7.771514 6.220764 8.354669 5.474427 3.943914 9.749834 3.444380 3.444750 2.180949 2.183429 1.095888 8.915213 5.645175 6.673953 7.780564 8.582339 8.559611 7.748859 5.941783 5.941434 10.439522 9.780363 10.277563 4.348631 4.352968 2.513017 2.514505 0.000000 3.267749 2.112464 1.028220 2.490402 2.527164 3.005790 2.569451 3.915911 4.078344 4.919005 4.969898 6.016404 5.051533 7.027659 6.217949 7.118261 2.121325 3.560458 2.056918 3.876131 2.543616 3.596992 4.633109 4.432721 4.624895 4.741066 5.572519 5.772962 6.294906 4.530871 7.933309 6.625499 8.074144 0.000000 3.262217 3.946956 2.561322 1.017928 4.776619 4.958522 4.767189 5.579942 6.222026 7.084053 6.303397 8.254522 7.012943 9.214231 8.116770 9.155908 2.147493 5.797018 4.150905 5.847010 4.197509 5.012388 6.455916 6.366729 6.791993 5.751019 7.051820 6.968676 8.569204 6.292040 10.151580 8.323032 10.055658 2.284382 0.000000 2.534082 4.460369 3.262353 1.016612 5.997431 6.310554 5.583679 7.149872 6.864364 7.744992 7.863240 9.049991 7.501268 9.995092 8.613319 9.803308 2.062768 7.017684 5.488290 7.063566 5.507747 6.681401 8.009943 6.735026 7.547093 7.265791 8.510594 8.605468 9.450383 6.603246 11.005631 8.685609 10.692790 3.503258 1.753030 0.000000 0.4531106 0.2606693 0.1790094 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8709 LenP2D= 27826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.848743026048 -744.804686690890 0.044056335157 -745.121962310603 -0.317275619713 -745.068749903816 0.053212406787 -745.213484143893 -0.144734240077 -745.251319309739 -0.037835165846 -745.251757407075 -0.000438097336 -745.252327028079 -0.000569621004 -745.252343889909 -0.000016861830 -745.252391753579 -0.000047863670 -745.252390594761 0.000001158818 -745.252392397630 -0.000001802869 -745.252392387747 0.000000009883 -745.252392413427 -0.000000025680 -745.252392415941 -0.000000002514 -745.252392415974 -0.000000000034 -745.252392415989 -0.000000000015 -745.252392415971 0.000000000018 -745.252392416 18 7.421327308642e+02 -4.026083299682e+03 1.393255883475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21214172e-01 -1.34600229e+00 1.60742764e+00 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 8 7 7 7 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 -0.019602514 0.033650727 -0.050464509 -0.005224538 0.011024579 -0.005187847 0.012880944 0.002520152 -0.005043739 -0.009953894 -0.001061185 -0.001532104 -0.006399254 0.002924934 0.006962569 0.002167582 -0.003789875 0.000320594 -0.009091911 -0.001781222 -0.004112492 -0.000690900 -0.001214445 0.000516673 0.004867860 0.004670423 -0.018401605 0.004130893 -0.003908043 -0.007271971 0.003151024 -0.005365203 0.001927943 -0.000615556 -0.003074396 -0.000118437 0.003728686 0.006078165 0.000161495 -0.006097808 -0.009668144 0.000852396 -0.003022679 0.008636035 0.005263434 -0.008597319 -0.000342703 0.005445397 0.024911860 -0.030064213 0.054198924 0.002748737 0.002612116 -0.002746876 0.003883714 0.000354843 0.001278868 -0.000511988 -0.000589159 0.000527809 0.002092572 0.000648021 0.000622632 0.000271711 0.001694582 0.000556793 -0.001019520 0.000524652 -0.000743242 0.005178888 -0.002960937 0.007668139 -0.002806246 -0.001771895 0.003186404 0.004835802 0.004542489 -0.000777157 -0.002432620 -0.002074380 -0.005557058 0.002200876 -0.004938919 0.003544000 0.002566655 -0.004370775 -0.003853079 0.002497895 0.002612457 -0.000751821 -0.003105221 -0.004261715 0.000440321 -0.001787208 0.003909825 0.002326849 -0.004809172 -0.000295148 0.002916932 0.001629500 0.001912655 0.003882476 -0.000533453 -0.009372733 0.011186875 0.002556606 0.002588434 -0.007225584 0.054198924 0.010033891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.264505628844 -745.264544133659 -0.000038504815 -745.264544095386 0.000000038273 -745.264544225569 -0.000000130183 -745.264544299374 -0.000000073805 -745.264544301800 -0.000000002425 -745.264544301907 -0.000000000107 -745.264544301902 0.000000000005 -745.264544301947 -0.000000000045 -745.264544302 9 7.414914498694e+02 -4.002122676257e+03 1.381648064897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.722512 -14.052639 -14.031067 -14.018777 -10.026261 -9.941627 -9.914681 -9.913037 -9.908312 -9.905596 -9.904228 -9.903971 -9.903924 -9.903756 -9.903141 -9.899443 -9.891007 -0.962346 -0.911683 -0.831102 -0.781887 -0.767179 -0.730281 -0.700415 -0.673168 -0.671365 -0.633930 -0.589642 -0.567549 -0.543842 -0.539547 -0.531326 -0.523906 -0.506053 -0.465486 -0.452358 -0.443043 -0.428610 -0.411596 -0.402945 -0.397755 -0.388372 -0.383953 -0.370479 -0.365769 -0.357885 -0.349547 -0.345485 -0.338464 -0.324607 -0.316464 -0.309449 -0.303081 -0.299126 -0.297831 -0.294611 -0.290531 -0.225865 -0.224122 -0.223383 -0.216420 -0.205011 -0.196769 -0.046833 -0.037598 -0.026940 0.020074 0.023178 0.066000 0.074884 0.092715 0.095611 0.098631 0.100279 0.106375 0.118006 0.126425 0.132147 0.135543 0.140804 0.144214 0.146152 0.151365 0.157183 0.160576 0.166437 0.170841 0.172081 0.178640 0.183866 0.189387 0.196907 0.211596 0.215444 0.221808 0.233950 0.244752 0.251356 0.255285 0.265035 0.270161 0.276150 0.286663 0.290822 0.293339 0.301445 0.310100 0.316583 0.323336 0.333872 0.337683 0.348063 0.355608 0.363345 0.365033 0.368097 0.372294 0.384181 0.387962 0.396876 0.406499 0.410077 0.411027 0.414417 0.425412 0.437518 0.452080 0.461910 0.467763 0.472413 0.478133 0.491825 0.496083 0.507892 0.516858 0.529082 0.540891 0.559177 0.574095 0.596907 0.599964 0.618622 0.630936 0.636288 0.645726 0.657307 0.661877 0.670674 0.700602 0.728791 0.749003 0.791614 0.797936 0.818022 0.836698 0.864997 0.869427 0.894057 0.904762 0.912945 0.920657 0.935485 0.941358 0.964268 0.985645 0.989255 1.001945 1.030765 1.039068 1.042629 1.072495 1.078593 1.092626 1.106955 1.114243 1.138868 1.153972 1.175787 1.179957 1.186151 1.202657 1.257400 1.265757 1.311766 1.340000 1.350351 1.427473 1.474148 1.487635 1.516830 1.660092 22.318509 22.355295 22.475949 22.538090 22.558576 22.567933 22.614786 22.644607 22.654959 22.659972 22.678976 22.686035 22.778376 31.432855 31.445776 31.539112 41.550026 29.117835 22.045906 22.046410 22.046727 15.961303 15.955233 15.955924 15.956444 15.958470 15.955961 15.955743 15.955322 15.956139 15.958899 15.955385 15.954667 15.957645 2.241476 2.284244 2.107555 1.621858 1.719340 1.421258 1.601551 1.457539 1.605355 1.593129 1.444336 1.763699 1.468334 1.561424 1.239693 1.483720 1.492426 1.285894 1.229116 1.284765 0.976793 1.255658 1.364150 1.186148 1.168973 1.191127 1.191835 1.237682 1.166568 1.221604 2.393742 1.219241 1.332687 1.084312 1.178728 1.251949 1.451900 1.372401 1.338512 1.133843 1.659547 1.230027 1.938578 1.431609 2.360862 1.806524 1.694922 1.372540 1.650324 1.755553 1.926818 1.291179 0.981786 1.337321 1.638815 1.181681 1.243156 1.306362 1.186977 1.218742 1.121915 1.125081 1.183614 1.260570 1.112319 1.930381 1.282788 1.350107 1.668712 1.090243 1.354256 1.355521 1.340965 1.383840 1.367515 1.388654 1.116778 1.220257 1.319754 1.082102 1.328664 1.354456 1.263091 1.289206 1.283146 1.338673 1.370586 1.464594 1.362095 1.806083 1.472094 1.457716 1.715130 1.716683 1.946146 1.863694 1.674807 1.615755 1.654839 1.777800 1.529353 1.775320 1.826678 1.970495 1.978189 1.977952 1.933879 2.162090 2.147294 2.478171 2.332018 2.407383 2.103137 2.104126 1.946463 2.293633 2.446478 2.477793 2.646943 2.961866 1.968515 2.070153 2.121328 2.091892 2.857118 2.286154 1.773589 2.038508 2.325019 1.987392 2.040317 2.120408 2.478653 2.604465 2.603112 2.723445 2.705350 2.724250 3.015288 2.718166 2.810566 2.901086 2.954157 3.036342 2.970820 2.990968 2.968562 2.841524 2.948048 2.947427 2.718498 2.896272 2.849201 2.649028 2.799832 2.640990 2.699827 2.643672 2.623286 2.691865 2.703763 2.685644 2.624988 2.619045 2.834035 2.897622 2.762704 3.080301 3.050208 3.364816 3.096455 2.956335 3.763610 5.067611 57.409099 57.397541 57.417618 57.412863 57.406331 57.412671 57.401546 57.396836 57.382931 57.370208 57.395465 57.389280 57.381900 80.079704 80.081475 80.053526 105.847582 7.414914498694D+02 PT4035.900S 2018-03-15T14:03:35.000+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 O N N N 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 -0.203252 0.065888 -0.411572 -0.631716 -0.550220 -0.362941 0.121858 -0.341704 -0.678320 0.503913 -0.705069 -0.451760 -0.396032 -0.228824 -0.226580 -0.252500 0.254146 0.248250 0.222190 0.215661 0.201143 0.193169 0.205633 0.255110 0.203490 0.215099 0.217002 0.222402 0.241588 0.263720 0.227467 0.229292 0.231582 0.285305 0.290607 0.325976 0.00000 -9.94163 -9.91468 -9.91304 -9.90831 -9.90560 -9.90423 -9.90397 -9.90392 -9.90376 -9.90314 -9.89944 -9.89101 -0.96235 -0.91168 -0.83110 -0.78189 -0.76718 -0.73028 -0.70041 -0.67317 -0.67136 -0.63393 -0.58964 -0.56755 -0.54384 -0.53955 -0.53133 -0.52391 -0.50605 -0.46549 -0.45236 -0.44304 -0.42861 -0.41160 -0.40295 -0.39776 -0.38837 -0.38395 -0.37048 -0.36577 -0.35788 -0.34955 -0.34548 -0.33846 -0.32461 -0.31646 -0.30945 -0.30308 -0.29913 -0.29783 -0.29461 -0.29053 -0.22586 -0.22412 -0.22338 -0.21642 -0.20501 -0.19677 -0.04683 -0.03760 -0.02694 0.02007 0.02318 0.06600 0.07488 0.09271 0.09561 0.09863 0.10028 0.10638 0.11801 0.12642 0.13215 0.13554 0.14080 0.14421 0.14615 0.15136 0.15718 0.16058 0.16644 0.17084 0.17208 0.17864 0.18387 0.18939 0.19691 0.21160 0.21544 0.22181 0.23395 0.24475 0.25136 0.25528 0.26503 0.27016 0.27615 0.28666 0.29082 0.29334 0.30144 0.31010 0.31658 0.32334 0.33387 0.33768 0.34806 0.35561 0.36335 0.36503 0.36810 0.37229 0.38418 0.38796 0.39688 0.40650 0.41008 0.41103 0.41442 0.42541 0.43752 0.45208 0.46191 0.46776 0.47241 0.47813 0.49182 0.49608 0.50789 0.51686 0.52908 0.54089 0.55918 0.57410 0.59691 0.59996 0.61862 0.63094 0.63629 0.64573 0.65731 0.66188 0.67067 0.70060 0.72879 0.74900 0.79161 0.79794 0.81802 0.83670 0.86500 0.86943 0.89406 0.90476 0.91294 0.92066 0.93549 0.94136 0.96427 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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 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 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 N 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 1.13253 0.85919 0.97692 0.83971 1.20223 1.11092 1.06813 0.41091 0.31662 0.33570 1.15995 0.83002 0.90645 0.77583 0.84628 1.05299 0.95805 0.05269 0.15546 0.21158 1.15916 0.83118 0.82983 0.70325 1.01419 1.01184 1.07281 0.26547 0.20500 0.31412 1.15909 0.83139 0.82016 0.72143 1.03045 1.01095 1.10865 0.30892 0.25717 0.40486 1.17424 0.81416 0.71962 0.67128 0.90855 0.88415 0.88789 0.17380 0.16783 0.14150 1.17433 0.81424 0.72556 0.61257 0.88153 0.87422 0.88909 0.14355 0.10067 0.14196 1.17441 0.81403 0.76154 0.37838 0.85565 0.84571 0.84187 0.01289 0.06295 0.09414 1.17431 0.81429 0.72471 0.60554 0.89243 0.87574 0.88164 0.12434 0.10206 0.14145 1.17422 0.81410 0.72093 0.73719 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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 O N N N 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 -0.252862 0.050691 -0.406861 -0.653061 -0.543013 -0.357730 0.158449 -0.336501 -0.668766 0.492629 -0.692306 -0.443720 -0.389723 -0.223082 -0.221917 -0.248226 0.295658 0.244090 0.201240 0.210141 0.202083 0.187671 0.204541 0.258533 0.201737 0.210446 0.214071 0.220001 0.231249 0.259553 0.224079 0.226064 0.227658 0.276086 0.298108 0.342987 0.00000 9.07636972e-01 -1.81545153e+00 1.48928693e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3070 -4.6144 3.7854 6.3988 -83.2247 -111.4198 -104.1186 0.6375 8.4694 12.7991 16.3630 -11.8321 -4.5309 0.6375 8.4694 12.7991 25.4149 -24.9789 9.4212 -26.6454 40.2290 65.2198 -11.3392 4.7712 35.4242 20.9946 -4343.4298 -2991.5648 -452.2728 152.3039 34.6472 -143.0443 197.3711 40.0372 77.4785 -1116.6037 -873.2864 -571.5610 129.2470 104.3392 -72.6584 0 -745.2645443 6.744E-9 1.425E-5 12.1655,-8.796889,-3.368611,0.4739426,6.2967624,9.5157943 C01 [X(C13H19N3O1)] 0.907637 -1.8154515 1.4892869 @ -0.000013847 0.000051290 -0.000027222 0.000010727 -0.000008903 -0.000000997 -0.000010357 0.000033690 0.000003782 0.000003431 -0.000015690 -0.000032454 0.000015583 -0.000022555 0.000026264 -0.000004081 -0.000001267 0.000001945 -0.000009251 0.000015834 -0.000000785 -0.000004457 0.000003970 0.000004820 0.000013309 -0.000003843 -0.000011506 -0.000007930 -0.000004142 0.000004076 0.000002471 -0.000005701 -0.000001993 0.000002748 0.000008007 0.000007384 -0.000008618 0.000001607 0.000001302 0.000002813 0.000007114 0.000001765 0.000006107 -0.000002322 -0.000004322 0.000005319 -0.000000189 -0.000003710 0.000022888 -0.000095103 0.000048074 -0.000002012 -0.000001409 -0.000007454 -0.000001763 0.000007623 -0.000012884 -0.000001406 0.000000757 -0.000001848 0.000001569 -0.000001463 -0.000002084 -0.000000518 -0.000001725 0.000000161 -0.000000466 -0.000000244 0.000001129 -0.000002557 0.000004362 0.000004105 -0.000003756 0.000000304 0.000004734 -0.000004198 -0.000001781 0.000000175 -0.000001431 0.000001046 0.000003757 -0.000003577 0.000004087 0.000000193 -0.000002221 0.000001443 0.000000259 0.000000762 -0.000000461 -0.000000306 0.000001815 0.000003846 0.000001357 0.000002016 0.000000112 -0.000002463 0.000002450 0.000002355 -0.000000640 -0.000000496 0.000003223 -0.000009426 -0.000000648 0.000017647 0.000001971 -0.000010417 -0.000001518 0.000002841 214.15859999999992 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271702 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9917.inp" -scrdir="/scratch/" chk=000271702-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 000271702 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 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| 0.000250 0.000074 0.084500 0.028745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.057299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.7186097400 208 484 208 63 63 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 36 36 36 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 0 214.15859999999992 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818569 0.000000 2.370500 1.388670 0.000000 2.332063 3.630583 2.339739 0.000000 5.130008 2.534775 2.885133 4.995878 0.000000 5.715606 3.361936 3.487335 5.319094 1.557690 0.000000 4.133608 1.318512 2.329814 4.668394 1.522086 2.564829 0.000000 6.966244 4.755795 4.650117 6.161421 2.580714 1.545459 3.939090 0.000000 5.037217 2.404317 3.700016 6.016019 2.613661 3.507605 1.521857 4.848775 0.000000 5.948338 3.445243 4.637793 6.901866 3.230988 4.433372 2.540904 5.506661 1.530614 0.000000 7.850724 5.843390 5.671964 6.936522 3.961461 2.571460 5.136199 1.543835 5.959964 6.783005 0.000000 7.333892 4.727400 5.872220 8.166584 3.922077 4.927607 3.641696 5.752731 2.570756 1.417076 6.957338 0.000000 5.700609 3.648627 4.698240 6.743524 3.894283 5.317270 3.127397 6.350667 2.554433 1.419676 7.739739 2.440793 0.000000 8.315003 5.844313 6.919915 9.132695 4.997371 6.112642 4.827543 6.761575 3.872088 2.461981 8.028621 1.414899 2.823360 0.000000 6.912205 5.007524 5.951857 7.881530 4.973249 6.429047 4.448788 7.276059 3.857899 2.460163 8.714500 2.820733 1.411779 2.444461 0.000000 8.135808 5.963844 6.957470 9.009745 5.448877 6.778129 5.158856 7.462768 4.378555 2.848028 8.848148 2.450171 2.451265 1.413241 1.415647 0.000000 1.256143 2.419494 1.416328 1.399696 4.300858 4.810815 3.617375 5.926896 4.820133 5.745007 6.821640 7.065804 5.604714 8.067982 6.820183 7.965009 0.000000 6.053926 3.360352 3.892503 6.021792 1.105694 2.184899 2.147579 2.817358 2.666477 2.819345 4.247490 3.165601 3.599513 4.131642 4.471344 4.700074 5.295419 0.000000 4.992377 2.797505 2.684798 4.485899 1.111915 2.191225 2.188645 2.783334 3.473945 3.884879 4.235717 4.644500 4.208174 5.532821 5.169494 5.764155 4.017295 1.765436 0.000000 6.187101 3.715098 4.148306 6.102172 2.186195 1.108260 2.801589 2.179128 3.284408 4.311562 2.796982 4.639499 5.417499 5.919180 6.545256 6.763953 5.440455 2.518802 3.100760 0.000000 5.094404 3.163522 2.999748 4.556735 2.201412 1.109187 2.800933 2.184328 3.934827 5.066533 2.803513 5.756672 5.839322 6.987494 7.053323 7.562432 4.156916 3.105458 2.582774 1.770955 0.000000 6.820309 4.870276 4.491488 5.710618 2.811439 2.180943 4.224617 1.109815 5.350999 5.915683 2.182607 6.281573 6.546819 7.187116 7.418845 7.713103 5.680672 3.156712 2.554864 3.094607 2.541854 0.000000 7.665448 5.238722 5.323017 7.003473 2.794374 2.177777 4.217893 1.108763 4.883989 5.275020 2.182771 5.268650 6.165564 6.146241 6.930162 6.924859 6.673091 2.576092 3.074823 2.533220 3.095985 1.774070 0.000000 4.622064 2.428631 3.814978 5.992973 3.508679 4.299671 2.130365 5.744451 1.104965 2.176976 6.762006 3.293310 2.856529 4.504222 4.191382 4.867665 4.677147 3.727961 4.281014 4.040284 4.505440 6.226666 5.889960 0.000000 5.818463 3.163736 4.362951 6.670925 2.836259 3.290265 2.160856 4.572252 1.108339 2.165704 5.497167 2.639269 3.458698 4.051502 4.625003 4.865541 5.539713 2.766668 3.880911 2.736023 3.821427 5.277608 4.545021 1.786190 0.000000 7.453004 5.776934 5.426923 6.402937 4.293088 2.839832 5.302179 2.199505 6.265775 7.253385 1.106345 7.603516 8.147384 8.746301 9.221650 9.496303 6.416810 4.818931 4.482202 3.160280 2.619202 2.550569 3.109745 6.942029 5.874477 0.000000 8.238160 6.092525 6.136810 7.585193 4.281035 2.836947 5.296426 2.197649 5.869223 6.737138 1.106098 6.784614 7.841599 7.906796 8.829794 8.862856 7.315108 4.456782 4.798451 2.609397 3.162954 3.108597 2.548488 6.639815 5.221945 1.785076 0.000000 8.780675 6.807992 6.561989 7.692245 4.777577 3.534914 6.072552 2.202559 6.901361 7.593555 1.105242 7.662857 8.514389 8.624476 9.388728 9.442244 7.696315 4.937509 4.911966 3.813024 3.820699 2.528948 2.529257 7.759201 6.446411 1.787048 1.786442 0.000000 7.777075 5.063182 6.203992 8.536704 4.013750 4.692945 3.881550 5.456150 2.776170 2.177949 6.488348 1.097581 3.436409 2.179003 3.918285 3.442617 7.458511 3.240179 4.893652 4.194401 5.573218 6.148900 4.925734 3.540734 2.380929 7.185914 6.164394 7.189767 0.000000 4.747757 3.081139 4.040702 5.918082 3.954392 5.386190 2.967374 6.520027 2.740592 2.175208 7.898999 3.432477 1.096778 3.920129 2.181116 3.446468 4.755021 3.955310 4.121466 5.603673 5.713248 6.612533 6.510301 2.778408 3.807894 8.167310 8.083561 8.719222 4.339420 0.000000 9.361583 6.820702 7.885710 10.120001 5.749932 6.720152 5.729802 7.216841 4.748719 3.451891 8.395591 2.179414 3.919501 1.096152 3.439552 2.179214 9.079963 4.790853 6.317576 6.442179 7.668395 7.703926 6.477737 5.409336 4.733257 9.202152 8.195433 8.909379 2.506076 5.016262 0.000000 7.048524 5.513298 6.328902 8.037242 5.714737 7.228284 5.157804 8.059828 4.729512 3.450468 9.536718 3.916794 2.175928 3.438539 1.096076 2.180433 7.031442 5.307455 5.746602 7.443620 7.777094 8.087438 7.760202 4.943178 5.591660 9.995706 9.730118 10.193256 5.014336 2.510179 4.346797 0.000000 9.075687 7.000826 7.942704 9.920426 6.436851 7.771514 6.220764 8.354668 5.474427 3.943914 9.749833 3.444380 3.444750 2.180950 2.183428 1.095888 8.915213 5.645175 6.673953 7.780564 8.582339 8.559611 7.748859 5.941783 5.941434 10.439521 9.780363 10.277563 4.348631 4.352968 2.513016 2.514505 0.000000 3.267749 2.112463 1.028220 2.490403 2.527163 3.005789 2.569450 3.915910 4.078344 4.919005 4.969897 6.016404 5.051533 7.027659 6.217949 7.118261 2.121326 3.560458 2.056918 3.876131 2.543615 3.596992 4.633109 4.432721 4.624895 4.741065 5.572519 5.772961 6.294906 4.530870 7.933308 6.625499 8.074144 0.000000 3.262217 3.946956 2.561321 1.017928 4.776619 4.958522 4.767189 5.579941 6.222026 7.084054 6.303397 8.254521 7.012943 9.214232 8.116770 9.155908 2.147494 5.797018 4.150905 5.847010 4.197509 5.012388 6.455916 6.366729 6.791993 5.751018 7.051820 6.968676 8.569204 6.292039 10.151580 8.323032 10.055658 2.284383 0.000000 2.534081 4.460368 3.262352 1.016612 5.997431 6.310553 5.583678 7.149872 6.864364 7.744992 7.863240 9.049991 7.501268 9.995092 8.613319 9.803308 2.062768 7.017685 5.488290 7.063566 5.507747 6.681401 8.009943 6.735026 7.547093 7.265791 8.510594 8.605468 9.450383 6.603245 11.005631 8.685609 10.692790 3.503258 1.753031 0.000000 C13H19N3O 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 0 214.15859999999992 AuxInfo=1/0/N:11,8,6,16,14,15,12,13,5,9,10,7,17,4,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.2,17.1/rA:36O1N2NNCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s2s5;s6;s7;s9;s8;s10;s10;s12;s13;s14s15;s1s3s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4531107 0.2606693 0.1790094 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= 9870 NPrTT= 49869 LenC2= 8709 LenP2D= 27826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 201 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.872212498691 -744.758699680324 0.113512818367 -745.122604101889 -0.363904421565 -745.114447912067 0.008156189822 -745.192488095467 -0.078040183400 -745.262601267290 -0.070113171822 -745.263820875843 -0.001219608554 -745.264343424990 -0.000522549147 -745.264461702117 -0.000118277127 -745.264468841397 -0.000007139280 -745.264471501406 -0.000002660009 -745.264471950507 -0.000000449101 -745.264471793243 0.000000157265 -745.264472086126 -0.000000292883 -745.264472102320 -0.000000016195 -745.264472103192 -0.000000000871 -745.264472103315 -0.000000000123 -745.264472103330 -0.000000000015 -745.264472103325 0.000000000005 -745.264472103 19 7.414916829326e+02 -4.002122594014e+03 1.381647829238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.15D+02 9.54D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.16D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.54D-01 5.31D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.09D-04 6.90D-04. 56 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.32D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 8.88D-13 1.12D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 4.32D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.917 -23.326 176.465 4.259 8.561 120.101 333.847 -63.121 319.425 11.240 18.626 220.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2289.800S 2018-03-15T14:13:33.000+01:00 -18.72252 -14.05263 -14.03107 -14.01878 -10.02626 -9.94162 -9.91469 -9.91303 -9.90830 -9.90561 -9.90424 -9.90399 -9.90394 -9.90375 -9.90314 -9.89945 -9.89100 -0.96235 -0.91168 -0.83110 -0.78188 -0.76718 -0.73027 -0.70042 -0.67316 -0.67138 -0.63393 -0.58964 -0.56755 -0.54385 -0.53955 -0.53132 -0.52391 -0.50605 -0.46548 -0.45235 -0.44304 -0.42860 -0.41160 -0.40295 -0.39775 -0.38837 -0.38395 -0.37049 -0.36577 -0.35789 -0.34955 -0.34549 -0.33847 -0.32461 -0.31648 -0.30945 -0.30308 -0.29913 -0.29783 -0.29462 -0.29053 -0.22587 -0.22413 -0.22339 -0.21642 -0.20501 -0.19677 -0.04684 -0.03761 -0.02695 0.02007 0.02318 0.06600 0.07488 0.09271 0.09561 0.09863 0.10029 0.10638 0.11801 0.12643 0.13214 0.13554 0.14080 0.14422 0.14615 0.15138 0.15719 0.16058 0.16644 0.17084 0.17208 0.17864 0.18387 0.18939 0.19691 0.21159 0.21543 0.22179 0.23394 0.24474 0.25137 0.25530 0.26504 0.27014 0.27613 0.28667 0.29069 0.29335 0.30147 0.31010 0.31661 0.32336 0.33388 0.33764 0.34807 0.35561 0.36335 0.36504 0.36808 0.37231 0.38419 0.38796 0.39686 0.40649 0.41008 0.41101 0.41441 0.42540 0.43749 0.45208 0.46190 0.46776 0.47241 0.47813 0.49183 0.49607 0.50789 0.51685 0.52909 0.54089 0.55918 0.57411 0.59691 0.59995 0.61862 0.63093 0.63626 0.64575 0.65729 0.66189 0.67067 0.70058 0.72883 0.74899 0.79162 0.79793 0.81803 0.83669 0.86501 0.86941 0.89404 0.90475 0.91294 0.92066 0.93549 0.94136 0.96428 0.98565 0.98922 1.00195 1.03077 1.03907 1.04260 1.07249 1.07858 1.09262 1.10692 1.11423 1.13886 1.15396 1.17578 1.17995 1.18613 1.20264 1.25738 1.26575 1.31175 1.34003 1.35035 1.42748 1.47414 1.48764 1.51683 1.66010 22.31850 22.35529 22.47596 22.53809 22.55857 22.56794 22.61480 22.64460 22.65497 22.65999 22.67897 22.68603 22.77837 31.43286 31.44578 31.53911 41.55002 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 O N N N 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 -0.252876 0.050722 -0.406856 -0.653053 -0.542603 -0.357640 0.158066 -0.336599 -0.668462 0.492428 -0.692215 -0.443607 -0.389629 -0.223128 -0.221910 -0.248149 0.295734 0.243997 0.201139 0.210115 0.202049 0.187683 0.204553 0.258492 0.201638 0.210408 0.214041 0.219987 0.231201 0.259561 0.224102 0.226044 0.227615 0.276066 0.298107 0.342982 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 N C C C C C C C C C C C C C -0.252876 0.050722 -0.130790 -0.011964 -0.097467 0.054524 0.158066 0.055637 -0.208332 0.492428 -0.047780 -0.212406 -0.130068 0.000974 0.004134 -0.020534 0.295734 0.00000 5.23829116e-01 2.03126719e+00 -1.39169769e+00 2.10917320e+02 -2.33260625e+01 1.76465462e+02 4.25915519e+00 8.56100475e+00 1.20100623e+02 -12.8082 -4.1836 -0.0005 -0.0004 -0.0002 4.6773 14.2234 22.5284 26.6942 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8784 22.4371 26.5470 36.5917 47.7743 64.0124 105.8434 111.8316 124.4019 137.9051 209.2952 220.4397 233.2140 250.1442 264.2453 323.8689 335.4109 373.1644 399.6781 405.9332 448.1710 475.1489 478.5060 520.5484 565.6964 573.6921 616.7301 626.5310 668.2025 709.2124 710.2860 728.7385 753.1776 787.3863 806.3799 848.1116 858.0344 894.2327 906.7239 921.3156 936.0340 948.2967 980.1757 989.9847 997.1700 1006.8158 1026.1477 1040.6149 1060.2863 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