Gaussian 09 GINC-KIMIK2035 CBGUSER 000229022 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25259.inp" -scrdir="/scratch/" chk=000229022.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 000229022 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 20 8 12 13 9 14 15 5 6 8 7 9 10 11 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4084 1.4084 0.9988 1.5053 1.4926 1.4951 1.5053 1.4926 1.4951 1.4368 1.3973 1.4902 1.3973 1.4902 1.4784 1.4784 1.1209 1.1116 1.1209 1.1116 1.0999 1.0986 1.1011 1.0986 1.1011 1.0999 1.1039 1.0985 1.1005 1.1011 1.0991 1.102 1.0985 1.1005 1.1039 1.1011 1.0991 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 12 9 9 14 5 5 6 4 4 7 1 1 4 1 1 5 2 2 2 4 4 16 3 3 3 5 5 18 6 6 6 21 21 22 7 7 7 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 7 20 20 12 13 13 14 15 15 6 8 8 7 9 9 4 10 10 5 11 11 4 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.0132 125.4945 125.4923 111.4386 109.6046 110.1319 111.4381 109.6046 110.132 107.8503 124.7474 127.3852 107.85 124.7461 127.3869 107.6425 121.3713 130.9836 107.6426 121.3649 130.9902 111.0918 107.0779 112.9646 108.0747 110.5456 106.8149 111.0892 107.0807 112.9649 108.077 110.5439 106.8141 111.6528 112.2456 110.8158 107.9226 107.0318 106.9053 112.2231 110.8158 111.6736 106.906 107.9273 107.0282 108.5193 115.0372 108.949 108.2837 107.2009 108.5777 108.8859 115.0984 108.8302 108.2941 107.0589 108.3843 115.037 108.9467 108.5219 108.5795 108.2824 107.2004 108.8881 115.0987 108.8281 108.2938 107.0588 108.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 20 6 6 20 20 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 9 4 4 4 7 7 7 1 1 1 4 4 4 1 1 1 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 10 4 10 5 11 5 11 4 16 17 4 16 17 27 28 29 27 28 29 30 31 32 30 31 32 5 18 19 5 18 19 33 34 35 33 34 35 36 37 38 36 37 38 7 9 7 9 1 10 1 10 2 16 17 2 16 17 1 11 1 11 3 18 19 3 18 19 21 22 23 21 22 23 24 25 26 24 25 26 0.1206 179.5953 -179.8733 -0.3986 0.1196 179.6151 -179.8865 -0.391 -63.1176 179.0835 61.7701 174.7159 56.9171 -60.3963 59.88 -61.5619 176.2873 -178.2584 60.2998 -61.851 -176.9193 61.3056 -60.5446 60.1373 -61.6378 176.512 -63.1403 179.0578 61.7435 174.6935 56.8916 -60.4227 -61.5875 176.2612 59.8545 60.2739 -61.8773 -178.2841 -176.9436 61.2799 -60.5689 60.1136 -61.6629 176.4883 0.3839 -178.2088 -178.2039 3.2034 -0.3074 -179.7133 178.2322 -1.1737 -76.5975 40.5947 157.1643 105.0944 -137.7134 -21.1438 -0.3068 -179.7361 178.2378 -1.1915 -76.6643 40.5313 157.1004 105.0218 -137.7827 -21.2136 -69.6692 51.6698 171.1166 109.6677 -128.9933 -9.5464 52.3509 171.7836 -68.9931 -128.2861 -8.8534 110.3699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8739 LenP2D= 28594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.89D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00313 0.00411 0.00434 0.00434 0.00468 0.00530 0.00763 0.00836 0.01036 0.01400 0.01441 0.01498 0.01552 0.01590 0.01927 0.02094 0.02109 0.03962 0.04870 0.05322 0.06431 0.06524 0.06821 0.06851 0.06908 0.06930 0.06983 0.07148 0.07182 0.07275 0.07295 0.07316 0.07446 0.07494 0.10015 0.10588 0.12960 0.13339 0.14848 0.15938 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16013 0.16034 0.16110 0.16160 0.16209 0.16703 0.17526 0.17702 0.17853 0.19224 0.22288 0.22502 0.23344 0.24841 0.24996 0.25000 0.25002 0.25783 0.28465 0.31458 0.31504 0.31822 0.32378 0.32443 0.32795 0.33016 0.33167 0.33249 0.33312 0.33401 0.33458 0.33471 0.33546 0.33556 0.33561 0.33582 0.33625 0.33679 0.33695 0.33721 0.33762 0.33782 0.33834 0.33844 0.33860 0.34055 0.34288 0.34747 0.34848 0.36645 0.38589 0.40985 0.43719 0.44858 0.46087 0.48684 RFO step: Lambda=-6.33772051D-09. 1 2 3 0.00099798 0.00000133 0.00000000 0.00000128 0.00000006 0.00000006 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 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 2.65246 2.65243 1.92492 2.82528 2.78701 2.78805 2.82546 2.78712 2.78809 2.74442 2.65032 2.84702 2.65023 2.84687 2.84173 2.84179 2.09094 2.12081 2.09094 2.12068 2.09412 2.09458 2.08374 2.09462 2.08373 2.09413 2.08475 2.12124 2.08884 2.08892 2.11989 2.08817 2.12120 2.08888 2.08473 2.08892 2.11994 2.08818 1.93102 2.17609 2.17607 1.96762 1.94430 1.95775 1.96805 1.94402 1.95759 1.88096 2.17347 2.22851 1.88102 2.17368 2.22828 1.86588 2.11744 2.29985 1.86588 2.11728 2.30000 1.97410 1.85922 1.93193 1.88980 1.92432 1.88053 1.97392 1.85900 1.93211 1.89046 1.92421 1.88019 1.96021 1.96001 1.91905 1.87537 1.87261 1.87228 1.95999 1.91914 1.96009 1.87234 1.87525 1.87274 1.90902 1.97321 1.91565 1.88581 1.89371 1.88466 1.91684 1.98054 1.91142 1.88031 1.88939 1.88293 1.97335 1.91547 1.90908 1.88461 1.88592 1.89364 1.91711 1.98049 1.91140 1.88014 1.88939 1.88290 -0.00204 -3.13729 3.13915 0.00390 -0.00145 -3.13691 3.14054 0.00509 -1.12329 3.08585 1.04614 2.94098 0.86694 -1.17277 0.97928 -1.12283 3.05504 -3.09214 1.08893 -1.01638 -3.05950 1.11816 -0.98684 0.99941 -1.10612 3.07207 -1.12037 3.08822 1.04893 2.94400 0.86940 -1.16988 -1.12347 3.05451 0.97890 1.08813 -1.01708 -3.09268 -3.05914 1.11857 -0.98634 0.99955 -1.10592 3.07236 -0.00558 -3.12705 -3.12500 0.03671 0.00460 3.13893 3.12312 -0.02574 -1.19249 0.86376 2.91711 1.97577 -2.25116 -0.19781 0.00426 3.13882 3.12491 -0.02371 -1.19094 0.86537 2.91864 1.97486 -2.25201 -0.19874 -1.02900 1.08709 -3.11282 2.12073 -2.04637 0.03691 1.08613 -3.11366 -1.02969 -2.04759 0.03581 2.11977 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00028 -0.00011 0.00017 -0.00022 -0.00028 -0.00044 -0.00016 -0.00032 -0.00023 -0.00018 -0.00017 -0.00024 -0.00019 -0.00018 -0.00011 -0.00013 -0.00014 -0.00009 -0.00011 -0.00012 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00010 0.00010 0.00013 0.00003 0.00003 0.00006 -0.00020 -0.00022 -0.00019 -0.00010 -0.00012 -0.00009 -0.00003 -0.00004 -0.00006 -0.00010 -0.00011 -0.00012 0.00000 0.00014 -0.00007 0.00007 -0.00017 0.00028 -0.00010 0.00035 -0.00015 -0.00019 -0.00019 -0.00024 -0.00028 -0.00028 0.00017 0.00035 0.00002 0.00021 0.00008 0.00010 0.00004 0.00025 0.00026 0.00021 -0.00241 -0.00242 -0.00244 -0.00291 -0.00292 -0.00294 -0.00274 -0.00277 -0.00274 -0.00295 -0.00298 -0.00295 2.65246 2.65244 1.92492 2.82530 2.78699 2.78805 2.82544 2.78709 2.78807 2.74444 2.65031 2.84703 2.65023 2.84689 2.84174 2.84180 2.09095 2.12079 2.09095 2.12067 2.09412 2.09457 2.08375 2.09460 2.08374 2.09413 2.08475 2.12123 2.08885 2.08893 2.11988 2.08817 2.12118 2.08889 2.08473 2.08893 2.11993 2.08818 1.93100 2.17610 2.17608 1.96765 1.94431 1.95773 1.96805 1.94408 1.95761 1.88096 2.17346 2.22852 1.88102 2.17370 2.22827 1.86589 2.11749 2.29979 1.86589 2.11732 2.29996 1.97409 1.85921 1.93194 1.88978 1.92436 1.88052 1.97393 1.85901 1.93213 1.89045 1.92421 1.88015 1.96025 1.95999 1.91905 1.87535 1.87261 1.87228 1.95995 1.91915 1.96016 1.87234 1.87523 1.87272 1.90901 1.97323 1.91566 1.88582 1.89368 1.88465 1.91685 1.98055 1.91141 1.88031 1.88937 1.88294 1.97336 1.91548 1.90907 1.88461 1.88592 1.89361 1.91713 1.98051 1.91140 1.88013 1.88936 1.88290 -0.00175 -3.13739 3.13931 0.00368 -0.00174 -3.13735 3.14038 0.00477 -1.12352 3.08567 1.04597 2.94074 0.86675 -1.17296 0.97917 -1.12296 3.05490 -3.09223 1.08883 -1.01650 -3.05949 1.11816 -0.98685 0.99939 -1.10615 3.07203 -1.12026 3.08832 1.04906 2.94403 0.86943 -1.16982 -1.12367 3.05429 0.97871 1.08803 -1.01720 -3.09278 -3.05918 1.11853 -0.98639 0.99945 -1.10602 3.07224 -0.00557 -3.12690 -3.12507 0.03678 0.00443 3.13921 3.12303 -0.02538 -1.19265 0.86357 2.91692 1.97553 -2.25144 -0.19809 0.00442 3.13917 3.12493 -0.02351 -1.19086 0.86547 2.91869 1.97511 -2.25175 -0.19853 -1.03141 1.08467 -3.11526 2.11782 -2.04929 0.03397 1.08339 -3.11643 -1.03244 -2.05054 0.03283 2.11682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004753 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.657727e-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 R37 R38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 20 8 12 13 9 14 15 5 6 8 7 9 10 11 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4036 1.4036 1.0186 1.4951 1.4748 1.4754 1.4952 1.4749 1.4754 1.4523 1.4025 1.5066 1.4024 1.5065 1.5038 1.5038 1.1065 1.1223 1.1065 1.1222 1.1082 1.1084 1.1027 1.1084 1.1027 1.1082 1.1032 1.1225 1.1054 1.1054 1.1218 1.105 1.1225 1.1054 1.1032 1.1054 1.1218 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 12 9 9 14 5 5 6 4 4 7 1 1 4 1 1 5 2 2 2 4 4 16 3 3 3 5 5 18 6 6 6 21 21 22 7 7 7 24 24 25 2 2 2 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 7 20 20 12 13 13 14 15 15 6 8 8 7 9 9 4 10 10 5 11 11 4 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.6391 124.681 124.6799 112.7366 111.4001 112.1706 112.7608 111.3839 112.1618 107.7712 124.5305 127.6843 107.7745 124.5427 127.6713 106.9068 121.3201 131.7718 106.9073 121.311 131.7805 113.1075 106.5255 110.6913 108.2778 110.2555 107.7463 113.0975 106.5129 110.7019 108.3153 110.2491 107.7272 112.3118 112.3004 109.9535 107.4508 107.2927 107.2737 112.299 109.9589 112.305 107.2771 107.4436 107.2999 109.3787 113.0567 109.7589 108.049 108.5014 107.983 109.8269 113.4767 109.5163 107.7337 108.2541 107.8841 113.0644 109.7481 109.3821 107.9801 108.055 108.4976 109.8425 113.4738 109.5151 107.724 108.2539 107.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 20 20 6 6 20 20 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 9 4 4 4 7 7 7 1 1 1 4 4 4 1 1 1 5 5 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 4 10 4 10 5 11 5 11 4 16 17 4 16 17 27 28 29 27 28 29 30 31 32 30 31 32 5 18 19 5 18 19 33 34 35 33 34 35 36 37 38 36 37 38 7 9 7 9 1 10 1 10 2 16 17 2 16 17 1 11 1 11 3 18 19 3 18 19 21 22 23 21 22 23 24 25 26 24 25 -0.1167 -179.7532 179.86 0.2235 -0.0834 -179.7317 179.94 0.2916 -64.36 176.8062 59.9394 168.5055 49.6718 -67.195 56.1084 -64.3336 175.0409 -177.1668 62.3912 -58.2344 -175.2967 64.0657 -56.542 57.2617 -63.3759 176.0164 -64.1922 176.9418 60.0995 168.6789 49.813 -67.0294 -64.3701 175.0104 56.087 62.3452 -58.2743 -177.1976 -175.276 64.0896 -56.5129 57.27 -63.3644 176.033 -0.3195 -179.1667 -179.0495 2.1034 0.2638 179.8475 178.9417 -1.4746 -68.3249 49.4899 167.1382 113.2034 -128.9818 -11.3335 0.2439 179.841 179.0442 -1.3587 -68.2357 49.5821 167.2258 113.1513 -129.0309 -11.3872 -58.9574 62.2856 -178.3515 121.5089 -117.2481 2.1148 62.2306 -178.3995 -58.997 -117.3182 2.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543044 0.000000 4.542719 4.155703 0.000000 2.264721 2.470016 3.275326 0.000000 2.264729 3.274831 2.469965 1.436781 0.000000 1.408410 3.509020 4.440530 1.397300 2.290759 0.000000 1.408429 4.440350 3.508432 2.290748 1.397291 2.293421 0.000000 3.718523 1.505292 3.490483 1.490175 2.593374 2.588744 3.727171 0.000000 3.718533 3.489364 1.505286 2.593349 1.490165 3.727166 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.15915 0.83113 0.82837 0.72865 0.99309 0.99520 1.13270 0.15605 0.16722 0.45202 1.15957 0.83072 0.84491 0.76155 0.89712 1.08946 0.97272 0.06586 0.29066 0.17367 1.15957 0.83072 0.84492 0.76158 0.89379 1.09263 0.97286 0.06390 0.29256 0.17378 1.17426 0.81386 0.74500 0.39230 0.89858 0.89369 0.83978 -0.14485 -0.02765 0.21421 1.17426 0.81386 0.74503 0.39206 0.89901 0.89330 0.83969 -0.14690 -0.02548 0.21430 1.17430 0.81409 0.74915 0.33239 0.88815 0.84082 0.85770 0.00704 -0.04932 0.21817 1.17430 0.81409 0.74916 0.33250 0.88371 0.84537 0.85759 0.00557 -0.04762 0.21807 1.17430 0.81407 0.72421 0.72386 0.90212 0.92142 0.82294 0.16824 0.21867 0.09689 1.17430 0.81407 0.72422 0.72377 0.89933 0.92391 0.82323 0.16226 0.22417 0.09718 1.17413 0.81432 0.72242 0.69736 0.93005 0.90209 0.92606 0.24974 0.18643 0.20927 1.17413 0.81432 0.72241 0.69733 0.93132 0.90086 0.92600 0.25207 0.18423 0.20902 1.17428 0.81430 0.73341 0.69167 0.90051 0.88928 0.89181 0.18567 0.17708 0.18305 1.17429 0.81430 0.73580 0.67395 0.83130 0.91004 0.93763 0.13010 0.20125 0.22127 1.17428 0.81430 0.73341 0.69167 0.90458 0.88531 0.89171 0.18912 0.17359 0.18289 1.17429 0.81430 0.73580 0.67395 0.82769 0.91378 0.93748 0.12715 0.20440 0.22111 0.50525 0.23986 0.51588 0.30130 0.50523 0.23983 0.51589 0.30146 0.50594 0.20681 0.51179 0.25281 0.51243 0.26116 0.50996 0.24584 0.51241 0.26092 0.50995 0.24591 0.51182 0.25308 0.51185 0.23409 0.51698 0.29962 0.51562 0.26543 0.51552 0.26052 0.51661 0.29083 0.51488 0.25611 0.51697 0.29959 0.51562 0.26546 0.51187 0.23419 0.51552 0.26054 0.51662 0.29084 0.51488 0.25610 -2.3445 0.0360 0.0035 2.3448 -81.5925 -86.0281 -96.2505 -0.0744 -0.0299 -0.4490 6.3645 1.9289 -8.2934 -0.0744 -0.0299 -0.4490 -59.3451 0.0452 0.3324 -5.2426 0.7123 0.2707 -8.1070 0.0473 -0.0503 4.2940 -1822.6993 -2527.2695 -530.5321 -6.3573 -1.4480 -5.2615 -184.3410 -1.5755 -172.9343 -736.8243 -422.6499 -499.7084 -53.9061 -0.8446 -1.3584 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 0 186.14849999999996 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600447 0.000000 4.599411 3.883055 0.000000 2.254351 2.504597 3.257081 0.000000 2.254310 3.257817 2.504466 1.452287 0.000000 1.403620 3.610004 4.461156 1.402487 2.306393 0.000000 1.403605 4.462352 3.609360 2.306406 1.402443 2.308489 0.000000 3.726789 1.495075 3.399714 1.506579 2.619048 2.611532 3.757085 0.000000 3.726628 3.401308 1.495170 2.619124 1.506500 3.757089 2.611275 3.160828 0.000000 2.534938 4.298993 5.793338 2.652971 3.792220 1.503781 3.732712 3.326127 5.200186 0.000000 2.534838 5.794895 4.298753 3.792287 2.653049 3.732683 1.503811 5.200219 3.325939 5.055974 0.000000 4.663797 1.474820 5.119707 3.032385 3.882274 3.683534 4.782637 2.472804 4.322611 4.083138 6.091696 0.000000 5.990975 1.475373 4.493762 3.798240 4.535848 4.919402 5.827120 2.453908 4.393458 5.437469 7.138476 2.448274 0.000000 4.660048 5.117490 1.474882 3.878684 3.031077 4.777870 3.681599 4.317681 2.473283 6.085855 4.083087 6.288919 5.790119 0.000000 5.990208 4.497350 1.475395 4.536764 3.798301 5.827291 4.918248 4.394927 2.453769 7.138744 5.435491 5.795746 4.758574 2.448217 0.000000 4.293396 2.097768 2.741257 2.130656 2.840349 3.339494 4.095378 1.106479 2.996456 4.147959 5.431041 3.394144 2.576797 3.643584 3.649713 0.000000 4.090351 2.163442 4.385522 2.167957 3.519313 2.761333 4.454780 1.122283 4.243640 2.935023 5.947576 2.753427 2.788523 5.148602 5.394665 1.800225 0.000000 4.294435 2.744517 2.097683 2.841650 2.131073 4.096911 3.339959 2.998169 1.106478 5.432761 4.148037 3.650250 3.649548 3.394439 2.577440 2.948611 4.117495 0.000000 4.090072 4.387708 2.163608 3.519338 2.167755 4.454740 2.760917 4.243743 1.122216 5.947561 2.934581 5.155090 5.393640 2.755380 2.787080 4.115626 5.316230 1.799951 0.000000 1.018626 5.540544 5.539621 3.235370 3.235323 2.152868 2.152843 4.669331 4.669125 2.800822 2.800628 5.459117 6.937723 5.455627 6.936752 5.261817 4.909444 5.262690 4.909052 0.000000 2.874951 5.241272 6.261869 3.382099 4.389878 2.180526 4.149472 4.094509 5.821444 1.108163 5.338933 5.155144 6.310026 6.312942 7.670473 4.740541 3.633877 6.206995 6.529161 2.888907 0.000000 2.896456 4.759494 6.586967 3.361536 4.381463 2.180570 4.158700 4.066900 5.800199 1.108402 5.358500 4.199579 5.948933 6.950683 7.895980 5.009183 3.712126 5.940913 6.453240 2.928816 1.786974 0.000000 3.436165 3.878278 5.876277 2.814641 4.181782 2.146849 4.451268 2.944447 5.430326 1.102669 5.875059 3.695128 4.801613 6.315533 7.126908 3.778185 2.235396 5.514886 6.315778 3.852552 1.780549 1.780524 0.000000 2.895955 6.588242 4.759377 4.381574 3.361938 4.158309 2.180595 5.800023 4.066875 5.357929 1.108423 6.955716 7.895422 4.199367 5.946687 5.939101 6.452794 5.009393 3.711718 2.928241 5.415245 5.732087 6.232985 0.000000 3.436159 5.878224 3.878435 4.182012 2.814881 4.451384 2.146940 5.430490 2.944429 5.875178 1.102664 6.322109 7.126391 3.696771 4.799381 5.513116 6.315867 3.778075 2.235088 3.852415 6.230288 6.233702 6.586807 1.780576 0.000000 2.874968 6.263561 5.241050 4.389754 3.381816 4.149525 2.180471 5.821603 4.094277 5.339189 1.108166 6.319374 7.670751 5.155287 6.308300 6.205442 6.529523 4.740575 3.633617 2.888715 5.672521 5.416128 6.230511 1.786912 1.780629 0.000000 3.833704 2.114680 5.084281 2.648944 3.369330 3.045720 4.016262 2.689643 4.054691 3.558265 5.266053 1.103200 3.396873 6.121536 5.923229 3.699208 3.060633 3.544595 4.758118 4.559496 4.654159 3.532571 3.462346 6.150540 5.594481 5.378929 0.000000 5.059946 2.175283 5.912039 3.517364 4.630383 3.902235 5.441276 2.818842 5.241114 3.879184 6.826256 1.122512 2.780715 6.996259 6.656115 3.783338 2.630558 4.660210 6.133705 5.763230 4.915585 3.933478 3.268853 7.608486 7.175457 7.045984 1.801233 0.000000 5.549782 2.121124 5.664203 3.994114 4.619709 4.697192 5.529873 3.424741 4.811852 5.133537 6.714362 1.105369 2.690299 6.946857 6.114937 4.209403 3.780252 3.955412 5.530251 6.329315 6.221003 5.141003 4.765601 7.660142 6.832591 6.857444 1.792433 1.802227 0.000000 6.709410 2.122493 5.115892 4.607170 5.189610 5.721025 6.462956 3.412369 4.886859 6.264219 7.686833 2.683931 1.105408 6.508749 5.154210 3.585803 3.802752 3.966507 5.765846 7.646597 7.206593 6.646112 5.663689 8.532322 7.594543 8.129724 3.680147 3.110285 2.450235 0.000000 6.395505 2.180329 5.325961 4.245336 5.231977 5.170468 6.448528 2.798852 5.301317 5.386638 7.846136 2.794470 1.121798 6.505323 5.689963 2.998428 2.668605 4.658445 6.349195 7.283788 6.203669 5.893223 4.568788 8.540725 7.947336 8.373201 3.805433 2.659648 3.137334 1.798827 0.000000 6.256210 2.118269 3.934284 4.011329 4.566492 5.262252 5.937740 2.671357 4.180838 5.917920 7.183261 3.399030 1.105011 5.207556 4.021910 2.310341 3.131272 3.536517 5.188442 7.243479 6.682731 6.572963 5.323388 7.868321 7.064350 7.842034 4.218135 3.800098 3.680667 1.791144 1.800229 0.000000 5.055229 5.911687 2.175414 4.627006 3.515839 5.436204 3.899315 5.237190 2.819786 6.820114 3.877763 6.998886 6.652347 1.122489 2.780368 4.654381 6.128098 3.784720 2.633307 5.758398 7.038589 7.603419 7.168973 3.930851 3.269667 4.914984 6.731043 7.791894 7.579471 7.272129 7.448566 6.095445 0.000000 5.546121 5.660809 2.121055 4.615979 3.992995 5.524857 4.695552 4.806063 3.425021 6.707844 5.133814 6.945052 6.107713 1.105387 2.690360 3.948069 5.522442 4.209309 3.781877 6.325939 6.850353 7.654384 6.824995 5.141327 4.767413 6.221392 6.904245 7.574481 7.614160 6.868038 6.738532 5.374195 1.802190 0.000000 3.829209 5.079912 2.114769 3.364040 2.647316 4.009703 3.044101 4.047667 2.690094 5.258128 3.559899 6.119057 5.916028 1.103190 3.396879 3.536263 4.749234 3.699049 3.063103 4.555647 5.370640 6.143576 5.585496 3.534703 3.466064 4.655519 5.839934 6.725965 6.903394 6.732838 6.518626 5.473164 1.801276 1.792397 0.000000 6.708749 5.118047 2.122710 5.190332 4.607498 6.462907 5.720260 4.887483 3.412420 7.686648 6.262926 6.512351 5.152501 2.684133 1.105409 3.966146 5.765816 3.586076 3.801895 7.645846 8.129125 8.532375 7.594351 6.644658 5.662284 7.205460 6.738281 7.273496 6.873083 5.611730 5.968810 4.247780 3.109929 2.450576 3.680522 0.000000 6.393359 5.330969 2.180334 5.232310 4.244635 6.447741 5.167957 5.302870 2.798800 7.845488 5.382829 6.513279 5.691777 2.794251 1.121825 4.658298 6.350199 3.000114 2.666988 7.281163 8.371477 8.540683 7.947252 5.888534 4.564749 6.200468 6.528012 7.454609 6.748965 5.973047 6.681067 5.025632 2.659067 3.137441 3.805145 1.798738 0.000000 6.257118 3.940451 2.118275 4.569408 4.012134 5.940245 5.261935 4.185326 2.670882 7.186452 5.916041 5.215244 4.024937 3.399015 1.105015 3.540133 5.193084 2.310520 3.128657 7.244122 7.844838 7.871526 7.068224 6.571063 5.320598 6.680894 5.481701 6.101924 5.383024 4.251873 5.027336 3.321380 3.799819 3.680717 4.218227 1.791145 1.800232 0.000000 0.5722177 0.5429147 0.3269513 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8756 LenP2D= 28568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -634.080501596088 -634.170201092444 -0.089699496356 -634.364744917353 -0.194543824909 -634.009709775952 0.355035141401 -634.378316925101 -0.368607149149 -634.417643445364 -0.039326520263 -634.417720150681 -0.000076705317 -634.417726160929 -0.000006010249 -634.417488087988 0.000238072941 -634.417488314103 -0.000000226115 -634.417488484861 -0.000000170757 -634.417488622398 -0.000000137537 -634.417488639731 -0.000000017333 -634.417488639878 -0.000000000147 -634.417488639889 -0.000000000011 -634.417488639873 0.000000000016 -634.417488640 16 6.314335151966e+02 -3.621147355943e+03 1.282194394603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22393972e-01 1.41536852e-02 1.38274162e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029894745 -0.000462689 -0.000045808 0.002174720 -0.016717336 0.007395036 0.002681734 0.016638709 -0.007410593 -0.007142433 -0.000754088 0.003883670 -0.007119018 0.001032735 -0.003942484 -0.000205263 0.009218945 -0.002590999 -0.000429608 -0.009300521 0.002519360 0.010590651 0.009073664 -0.000805966 0.010244222 -0.009454864 0.000784706 -0.001363127 -0.009870365 0.004262813 -0.001078627 0.009914326 -0.004210898 0.002803178 0.017880986 -0.007033750 0.000108436 0.015677338 -0.009956961 0.002229616 -0.017967505 0.007030880 -0.000378525 -0.015674557 0.009949642 -0.004430163 -0.005078626 -0.004562812 -0.000020490 -0.006265855 0.000039848 -0.004256483 0.005239144 0.004568531 0.000183647 0.006261786 -0.000008272 -0.017826398 0.000288815 0.000014391 -0.003822055 -0.001559552 0.004790763 -0.004670860 -0.002197859 -0.003299390 0.001100467 -0.000165832 0.000036929 -0.004555102 0.002414574 0.003336792 0.001108033 0.000140434 -0.000053683 -0.003831735 0.001647322 -0.004758954 -0.000173115 -0.000548835 0.000706279 -0.001242952 -0.010000394 0.007761279 0.002358421 -0.001662193 -0.002113559 0.000950977 -0.001750763 -0.002460494 -0.004011622 -0.009035039 0.006350053 0.000775817 0.001088350 0.002345467 -0.000952068 0.010047665 -0.007743273 0.002415510 0.001586781 0.002104898 -0.000148113 0.000548628 -0.000672219 0.001013587 0.001726187 0.002462742 -0.003714735 0.009150525 -0.006328369 0.000738736 -0.001110039 -0.002345594 0.029894745 0.006823067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.424517888592 -634.424584171586 -0.000066282994 -634.424423049248 0.000161122338 -634.424423141716 -0.000000092469 -634.424423415028 -0.000000273312 -634.424423579329 -0.000000164301 -634.424423591926 -0.000000012597 -634.424423592221 -0.000000000296 -634.424423592261 -0.000000000040 -634.424423592252 0.000000000009 -634.424423592 10 6.311200374941e+02 -3.615017747279e+03 1.279305461783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -14.020723 -13.971698 -13.971653 -9.912710 -9.912698 -9.898203 -9.898162 -9.895361 -9.895320 -9.892199 -9.892188 -9.891266 -9.891249 -9.870822 -9.870617 -0.875566 -0.817099 -0.814510 -0.701726 -0.697567 -0.648493 -0.630152 -0.619119 -0.618692 -0.612494 -0.563378 -0.525619 -0.522486 -0.479389 -0.464108 -0.438010 -0.406528 -0.398921 -0.397963 -0.389999 -0.388908 -0.387011 -0.378026 -0.366216 -0.363101 -0.354201 -0.339145 -0.333575 -0.330051 -0.328755 -0.320579 -0.315475 -0.310132 -0.304333 -0.304082 -0.300948 -0.298063 -0.287608 -0.278650 -0.185669 -0.158640 -0.146720 -0.141327 0.015910 0.039434 0.062370 0.084155 0.091029 0.100838 0.104304 0.118785 0.120009 0.122735 0.122898 0.132625 0.143861 0.147995 0.154436 0.157621 0.159689 0.161861 0.163451 0.166892 0.170396 0.171021 0.178017 0.187694 0.197702 0.198410 0.202036 0.204073 0.212622 0.215687 0.218873 0.226107 0.226597 0.236134 0.239708 0.250192 0.265619 0.269149 0.271131 0.276725 0.281153 0.293239 0.294272 0.304490 0.322311 0.328605 0.333198 0.339558 0.349424 0.354091 0.355417 0.368830 0.382738 0.385192 0.388972 0.390467 0.393275 0.411743 0.413121 0.418249 0.438042 0.442217 0.448439 0.461757 0.491425 0.491575 0.513232 0.534204 0.553861 0.572664 0.586114 0.599340 0.609890 0.634665 0.656175 0.678541 0.690891 0.726520 0.737021 0.769252 0.815783 0.835230 0.836277 0.861557 0.865729 0.868217 0.899203 0.917771 0.944882 0.962610 0.970579 0.988274 1.008000 1.025602 1.036356 1.043268 1.054013 1.068567 1.074806 1.089202 1.092362 1.105701 1.119136 1.124807 1.134998 1.141149 1.151805 1.161222 1.178346 1.191955 1.205395 1.222501 1.236146 1.270180 1.270732 1.279936 1.296847 1.338816 1.399899 1.435268 1.447241 1.549287 1.560479 22.405555 22.554330 22.555331 22.563211 22.611001 22.619948 22.625153 22.652266 22.679629 22.685060 22.731482 22.845365 31.503801 31.544301 31.545652 22.045249 22.050090 22.050089 15.955534 15.956837 15.957265 15.957496 15.957696 15.957705 15.956200 15.956367 15.957633 15.957668 15.954201 15.952911 1.811866 1.739097 1.759098 1.641603 1.499721 1.399993 1.492328 1.418801 1.423444 1.466094 1.612994 1.521143 1.519965 1.498622 1.448259 1.252887 1.081024 1.097141 1.151485 1.307475 1.176268 1.084678 1.014357 1.051570 0.952438 1.241885 1.101312 1.340705 1.058781 1.043135 1.194245 1.174489 1.238475 1.155624 1.305490 1.357885 1.328765 1.522794 1.390503 1.454122 1.297314 1.644516 1.664686 1.675608 1.524259 1.215165 0.987495 1.198528 1.038635 1.107144 1.345581 1.111209 1.120532 1.253177 1.151580 0.968405 1.308069 1.036981 1.135235 0.883780 1.232917 1.234097 0.936595 1.203161 0.932848 1.313893 1.130680 1.214273 1.222637 1.188423 1.224432 1.191436 1.376915 1.493988 1.378032 1.594378 1.431244 1.328025 1.232552 1.621353 1.641661 1.395114 1.427299 1.693315 1.588552 1.477310 1.616047 1.410305 1.174894 1.543305 1.571764 1.587871 1.766921 1.542457 1.810885 1.883607 2.396575 2.608153 1.526796 2.292785 2.174556 2.423559 2.210386 2.256077 1.994715 1.895584 1.945505 2.172350 1.915716 2.040079 1.728773 2.897472 2.188147 2.566120 2.146921 2.159712 2.279905 2.139401 2.380767 2.351434 2.676307 2.246689 2.510930 2.630466 2.483929 2.956515 2.985223 2.945314 2.789113 2.650014 3.063629 2.886733 3.038710 2.549604 2.768749 2.618378 2.655748 2.821206 2.842473 2.633757 2.646448 2.572432 2.681317 2.645926 2.661388 2.693915 2.671478 2.655522 2.773869 2.752024 2.671394 2.659224 2.814359 2.554944 2.733171 2.718848 2.614808 2.869453 2.655311 2.632470 2.813227 3.589411 3.351770 3.694220 3.593026 3.587884 57.408576 57.415558 57.388652 57.391110 57.397036 57.397600 57.403758 57.387983 57.394869 57.397292 57.396521 57.394329 80.073583 80.072194 80.073675 6.311200374941D+02 PT3480.300S Sat Jan 6 03:26:48 2018 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.443598 -0.086243 -0.086309 0.200833 0.200883 0.167503 0.167250 -0.566705 -0.566436 -0.811861 -0.811705 -0.641055 -0.629927 -0.640860 -0.629954 0.254892 0.182819 0.254937 0.182648 0.287254 0.235392 0.226417 0.244195 0.226675 0.244133 0.235107 0.254057 0.183406 0.218942 0.223955 0.192554 0.229012 0.183436 0.218915 0.253939 0.223938 0.192544 0.229018 0.00000 -9.89820 -9.89816 -9.89536 -9.89532 -9.89220 -9.89219 -9.89127 -9.89125 -9.87082 -9.87062 -0.87557 -0.81710 -0.81451 -0.70173 -0.69757 -0.64849 -0.63015 -0.61912 -0.61869 -0.61249 -0.56338 -0.52562 -0.52249 -0.47939 -0.46411 -0.43801 -0.40653 -0.39892 -0.39796 -0.39000 -0.38891 -0.38701 -0.37803 -0.36622 -0.36310 -0.35420 -0.33915 -0.33358 -0.33005 -0.32875 -0.32058 -0.31547 -0.31013 -0.30433 -0.30408 -0.30095 -0.29806 -0.28761 -0.27865 -0.18567 -0.15864 -0.14672 -0.14133 0.01591 0.03943 0.06237 0.08415 0.09103 0.10084 0.10430 0.11878 0.12001 0.12273 0.12290 0.13263 0.14386 0.14800 0.15444 0.15762 0.15969 0.16186 0.16345 0.16689 0.17040 0.17102 0.17802 0.18769 0.19770 0.19841 0.20204 0.20407 0.21262 0.21569 0.21887 0.22611 0.22660 0.23613 0.23971 0.25019 0.26562 0.26915 0.27113 0.27672 0.28115 0.29324 0.29427 0.30449 0.32231 0.32860 0.33320 0.33956 0.34942 0.35409 0.35542 0.36883 0.38274 0.38519 0.38897 0.39047 0.39328 0.41174 0.41312 0.41825 0.43804 0.44222 0.44844 0.46176 0.49142 0.49158 0.51323 0.53420 0.55386 0.57266 0.58611 0.59934 0.60989 0.63467 0.65617 0.67854 0.69089 0.72652 0.73702 0.76925 0.81578 0.83523 0.83628 0.86156 0.86573 0.86822 0.89920 0.91777 0.94488 0.96261 0.97058 0.98827 1.00800 1.02560 1.03636 1.04327 1.05401 1.06857 1.07481 1.08920 1.09236 1.10570 1.11914 1.12481 1.13500 1.14115 1.15180 1.16122 1.17835 1.19195 1.20540 1.22250 1.23615 1.27018 1.27073 1.27994 1.29685 1.33882 1.39990 1.43527 1.44724 1.54929 1.56048 22.40555 22.55433 22.55533 22.56321 22.61100 22.61995 22.62515 22.65227 22.67963 22.68506 22.73148 22.84536 31.50380 31.54430 31.54565 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 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 -14.02072 -13.97170 -13.97165 -9.91271 -9.91270 -9.89820 -9.89816 -9.89536 -9.89532 -9.89220 -9.89219 -9.89127 -9.89125 -9.87082 -9.87062 -0.87557 -0.81710 -0.81451 -0.70173 -0.69757 -0.64849 -0.63015 -0.61912 -0.61869 -0.61249 -0.56338 -0.52562 -0.52249 -0.47939 -0.46411 -0.43801 -0.40653 -0.39892 -0.39796 -0.39000 -0.38891 -0.38701 -0.37803 -0.36622 -0.36310 -0.35420 -0.33915 -0.33358 -0.33005 -0.32875 -0.32058 -0.31547 -0.31013 -0.30433 -0.30408 -0.30095 -0.29806 -0.28761 -0.27865 -0.18567 -0.15864 -0.14672 -0.14133 0.01591 0.03943 0.06237 0.08415 0.09103 0.10084 0.10430 0.11878 0.12001 0.12273 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0.95819 -0.27093 -0.00369 -0.18924 0.65644 -0.35727 0.09121 0.22008 -0.34132 0.55261 -0.69051 -0.12166 0.42695 0.43629 -0.85768 -0.26240 -0.10836 0.49628 -1.23948 -0.09543 0.14644 0.37396 -0.60005 0.35767 -1.13477 -0.65004 -0.01204 0.41040 0.44261 0.62695 0.19842 -0.29438 -0.49695 0.27124 -0.46645 -0.02874 0.12670 -0.13524 -0.13321 -0.00480 0.01038 -0.10049 0.09967 0.04618 -0.04441 -0.03563 0.02155 0.03709 -0.04520 -0.02201 -0.01815 -0.01041 0.02276 -0.02074 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.15917 0.83113 0.82837 0.73422 0.98770 0.99916 1.12835 0.16923 0.16500 0.43840 1.15943 0.83090 0.83510 0.73268 0.90070 1.13691 0.96133 0.05410 0.33185 0.14406 1.15943 0.83090 0.83511 0.73277 0.89799 1.14056 0.96030 0.05292 0.33440 0.14279 1.17429 0.81387 0.74380 0.41326 0.89363 0.88338 0.83873 -0.14039 -0.02573 0.21213 1.17429 0.81387 0.74378 0.41335 0.89400 0.88303 0.83879 -0.14175 -0.02435 0.21251 1.17432 0.81411 0.74832 0.35290 0.88679 0.83452 0.85490 0.00997 -0.03990 0.20956 1.17432 0.81411 0.74834 0.35288 0.88265 0.83883 0.85473 0.00878 -0.03892 0.20958 1.17431 0.81408 0.72526 0.71496 0.89037 0.92287 0.82951 0.14097 0.20454 0.10591 1.17431 0.81408 0.72529 0.71470 0.88741 0.92544 0.82990 0.13638 0.20889 0.10625 1.17417 0.81434 0.72128 0.70602 0.92481 0.89343 0.91928 0.24829 0.18906 0.20970 1.17417 0.81434 0.72128 0.70604 0.92622 0.89194 0.91934 0.25026 0.18703 0.20977 1.17430 0.81433 0.73303 0.69107 0.91652 0.88211 0.87579 0.20014 0.17637 0.16491 1.17430 0.81432 0.73466 0.67912 0.82380 0.91458 0.93389 0.11849 0.20845 0.22083 1.17430 0.81433 0.73301 0.69116 0.91991 0.87942 0.87509 0.20303 0.17412 0.16432 1.17430 0.81432 0.73465 0.67909 0.82132 0.91717 0.93377 0.11640 0.21072 0.22067 0.50992 0.24092 0.51261 0.31867 0.50996 0.24090 0.51263 0.31861 0.49739 0.21052 0.50864 0.26330 0.50861 0.26239 0.50908 0.24779 0.50861 0.26241 0.50909 0.24780 0.50864 0.26329 0.51216 0.23759 0.50824 0.31805 0.51399 0.27041 0.51394 0.26618 0.50884 0.31039 0.51350 0.25669 0.50824 0.31797 0.51398 0.27041 0.51215 0.23749 0.51393 0.26610 0.50883 0.31039 0.51351 0.25677 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440715 -0.087059 -0.087169 0.193034 0.192483 0.154515 0.154716 -0.522782 -0.522635 -0.800382 -0.800383 -0.628557 -0.622429 -0.628678 -0.622412 0.249164 0.168719 0.249142 0.168751 0.292086 0.228053 0.228999 0.243130 0.228979 0.243115 0.228070 0.250252 0.173713 0.215600 0.219882 0.180762 0.229805 0.173785 0.215608 0.250364 0.219965 0.180786 0.229723 0.00000 -8.84444362e-01 1.54109436e-02 2.93106568e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2480 0.0392 0.0075 2.2484 -80.6494 -88.2463 -95.5171 -0.1223 -0.0294 -0.4617 7.4882 -0.1087 -7.3795 -0.1223 -0.0294 -0.4617 -58.5526 0.1646 0.3905 -7.7831 0.6655 0.3527 -3.9905 -0.0334 -0.0863 5.8870 -1972.6703 -2359.4637 -548.3338 -3.9284 -0.8249 -2.4675 -152.4558 -0.7883 -130.2979 -737.6915 -445.3245 -475.2623 -39.4885 -0.7477 -0.5219 0 -634.4244236 7.758E-9 5.703E-6 5.5672838,-0.0808297,-5.4864541,-0.0909065,-0.0218377,-0.3432973 C01 [X(C12H23N3)] -0.8844444 0.0154109 0.0029311 @ -0.000002398 0.000003442 0.000017154 -0.000004976 -0.000000406 -0.000004098 0.000000349 0.000005065 -0.000010164 -0.000002372 -0.000004640 0.000010762 -0.000000438 0.000002994 0.000007006 -0.000004743 0.000004056 -0.000020259 -0.000000227 -0.000006943 -0.000016220 -0.000000666 -0.000003445 0.000003714 0.000004887 0.000004336 0.000015959 0.000007486 0.000004986 -0.000003808 0.000003264 -0.000007949 -0.000000008 0.000004014 -0.000011825 0.000008744 -0.000007332 -0.000008630 0.000002313 0.000003613 0.000005983 -0.000011126 -0.000012707 0.000004684 0.000005050 0.000002032 0.000000006 -0.000002314 0.000000617 0.000002899 -0.000002670 -0.000000060 0.000003021 -0.000001866 0.000000407 -0.000001594 0.000001077 -0.000004061 0.000002449 0.000004083 -0.000000520 -0.000003448 -0.000007266 -0.000003363 -0.000003665 -0.000004114 0.000000493 -0.000005429 -0.000001496 -0.000004757 -0.000001014 -0.000000960 0.000001627 0.000007178 0.000003265 0.000004286 0.000006418 -0.000001147 0.000001753 0.000004129 -0.000004392 0.000002730 0.000007636 -0.000005819 0.000002173 0.000004599 -0.000007083 0.000004526 0.000002231 -0.000003544 -0.000000420 0.000004032 -0.000004098 0.000000674 0.000002482 -0.000001028 0.000001207 -0.000007923 0.000005599 -0.000001866 -0.000004695 0.000008435 -0.000001538 -0.000005150 0.000003632 0.000003560 -0.000001235 0.000006254 0.000001028 -0.000002445 0.000006100 0.000001720 -0.000002191 0.000004333 186.14849999999996 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000229022 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26075.inp" -scrdir="/scratch/" chk=000229022-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 000229022 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000190 0.000054 0.089392 0.028081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.781212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.1678460972 196 452 196 58 58 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 38 38 38 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 0 186.14849999999996 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600447 0.000000 4.599411 3.883055 0.000000 2.254352 2.504597 3.257081 0.000000 2.254310 3.257817 2.504466 1.452286 0.000000 1.403620 3.610004 4.461156 1.402488 2.306393 0.000000 1.403605 4.462352 3.609359 2.306406 1.402443 2.308489 0.000000 3.726788 1.495075 3.399714 1.506578 2.619047 2.611531 3.757084 0.000000 3.726628 3.401307 1.495170 2.619124 1.506500 3.757090 2.611275 3.160828 0.000000 2.534938 4.298993 5.793338 2.652971 3.792219 1.503781 3.732712 3.326126 5.200186 0.000000 2.534838 5.794895 4.298753 3.792286 2.653049 3.732683 1.503811 5.200219 3.325939 5.055974 0.000000 4.663797 1.474821 5.119708 3.032386 3.882274 3.683534 4.782637 2.472804 4.322612 4.083138 6.091697 0.000000 5.990975 1.475373 4.493762 3.798240 4.535848 4.919401 5.827119 2.453908 4.393458 5.437469 7.138475 2.448275 0.000000 4.660049 5.117490 1.474882 3.878684 3.031077 4.777871 3.681599 4.317681 2.473283 6.085856 4.083087 6.288919 5.790119 0.000000 5.990208 4.497350 1.475395 4.536764 3.798301 5.827291 4.918248 4.394928 2.453769 7.138744 5.435491 5.795746 4.758574 2.448217 0.000000 4.293395 2.097767 2.741257 2.130655 2.840348 3.339494 4.095377 1.106479 2.996456 4.147958 5.431040 3.394144 2.576797 3.643585 3.649713 0.000000 4.090350 2.163442 4.385522 2.167957 3.519312 2.761332 4.454779 1.122283 4.243640 2.935023 5.947576 2.753428 2.788523 5.148602 5.394664 1.800225 0.000000 4.294436 2.744517 2.097683 2.841651 2.131073 4.096912 3.339959 2.998170 1.106478 5.432761 4.148037 3.650250 3.649548 3.394440 2.577440 2.948611 4.117495 0.000000 4.090073 4.387707 2.163607 3.519338 2.167756 4.454740 2.760917 4.243742 1.122216 5.947561 2.934581 5.155090 5.393640 2.755380 2.787080 4.115626 5.316230 1.799950 0.000000 1.018627 5.540545 5.539621 3.235371 3.235324 2.152868 2.152844 4.669331 4.669125 2.800822 2.800628 5.459117 6.937723 5.455628 6.936752 5.261816 4.909444 5.262691 4.909053 0.000000 2.874950 5.241272 6.261869 3.382099 4.389878 2.180525 4.149471 4.094509 5.821444 1.108164 5.338932 5.155144 6.310026 6.312943 7.670473 4.740541 3.633877 6.206996 6.529161 2.888906 0.000000 2.896456 4.759494 6.586967 3.361536 4.381462 2.180570 4.158700 4.066900 5.800199 1.108402 5.358499 4.199579 5.948934 6.950683 7.895980 5.009182 3.712127 5.940914 6.453240 2.928816 1.786974 0.000000 3.436165 3.878279 5.876277 2.814641 4.181782 2.146849 4.451268 2.944446 5.430326 1.102668 5.875059 3.695129 4.801613 6.315534 7.126908 3.778184 2.235396 5.514886 6.315778 3.852552 1.780549 1.780525 0.000000 2.895956 6.588243 4.759377 4.381575 3.361939 4.158310 2.180596 5.800023 4.066876 5.357930 1.108424 6.955717 7.895423 4.199367 5.946687 5.939101 6.452794 5.009394 3.711719 2.928242 5.415245 5.732087 6.232985 0.000000 3.436159 5.878223 3.878435 4.182012 2.814881 4.451384 2.146941 5.430490 2.944430 5.875178 1.102664 6.322110 7.126391 3.696771 4.799381 5.513116 6.315867 3.778075 2.235088 3.852415 6.230288 6.233702 6.586807 1.780577 0.000000 2.874968 6.263561 5.241050 4.389754 3.381816 4.149524 2.180471 5.821602 4.094277 5.339189 1.108166 6.319374 7.670751 5.155287 6.308300 6.205441 6.529523 4.740575 3.633617 2.888714 5.672520 5.416127 6.230511 1.786912 1.780629 0.000000 3.833704 2.114680 5.084281 2.648944 3.369329 3.045721 4.016262 2.689643 4.054691 3.558265 5.266052 1.103200 3.396873 6.121536 5.923229 3.699208 3.060634 3.544595 4.758118 4.559496 4.654160 3.532572 3.462346 6.150540 5.594481 5.378928 0.000000 5.059946 2.175283 5.912039 3.517364 4.630382 3.902235 5.441275 2.818841 5.241114 3.879184 6.826256 1.122511 2.780715 6.996259 6.656115 3.783337 2.630558 4.660209 6.133705 5.763231 4.915585 3.933478 3.268853 7.608487 7.175457 7.045984 1.801234 0.000000 5.549782 2.121125 5.664203 3.994114 4.619708 4.697192 5.529872 3.424740 4.811853 5.133537 6.714362 1.105368 2.690299 6.946858 6.114937 4.209403 3.780252 3.955412 5.530251 6.329315 6.221003 5.141003 4.765601 7.660143 6.832591 6.857444 1.792433 1.802226 0.000000 6.709410 2.122493 5.115892 4.607169 5.189610 5.721025 6.462955 3.412368 4.886859 6.264218 7.686832 2.683931 1.105408 6.508749 5.154209 3.585802 3.802752 3.966506 5.765846 7.646597 7.206592 6.646112 5.663688 8.532322 7.594543 8.129723 3.680146 3.110284 2.450234 0.000000 6.395506 2.180330 5.325962 4.245336 5.231977 5.170468 6.448528 2.798853 5.301318 5.386637 7.846137 2.794471 1.121799 6.505324 5.689964 2.998428 2.668605 4.658446 6.349195 7.283789 6.203669 5.893224 4.568789 8.540726 7.947337 8.373201 3.805433 2.659648 3.137333 1.798827 0.000000 6.256211 2.118269 3.934285 4.011329 4.566492 5.262252 5.937739 2.671358 4.180837 5.917920 7.183260 3.399030 1.105011 5.207557 4.021910 2.310341 3.131272 3.536517 5.188441 7.243480 6.682731 6.572963 5.323388 7.868321 7.064350 7.842033 4.218135 3.800097 3.680666 1.791143 1.800229 0.000000 5.055230 5.911687 2.175414 4.627007 3.515840 5.436204 3.899316 5.237191 2.819786 6.820115 3.877763 6.998886 6.652347 1.122489 2.780368 4.654382 6.128098 3.784720 2.633307 5.758399 7.038589 7.603419 7.168974 3.930851 3.269668 4.914984 6.731043 7.791894 7.579471 7.272129 7.448567 6.095446 0.000000 5.546121 5.660809 2.121055 4.615979 3.992995 5.524858 4.695552 4.806064 3.425021 6.707844 5.133814 6.945053 6.107713 1.105387 2.690359 3.948069 5.522442 4.209308 3.781877 6.325940 6.850353 7.654385 6.824995 5.141327 4.767414 6.221392 6.904245 7.574481 7.614160 6.868038 6.738533 5.374195 1.802190 0.000000 3.829209 5.079911 2.114769 3.364039 2.647316 4.009703 3.044101 4.047667 2.690093 5.258128 3.559899 6.119057 5.916028 1.103191 3.396879 3.536263 4.749233 3.699049 3.063103 4.555647 5.370640 6.143576 5.585496 3.534702 3.466064 4.655518 5.839933 6.725964 6.903393 6.732837 6.518627 5.473164 1.801277 1.792398 0.000000 6.708748 5.118046 2.122710 5.190331 4.607498 6.462907 5.720259 4.887483 3.412419 7.686648 6.262926 6.512351 5.152501 2.684133 1.105409 3.966146 5.765815 3.586076 3.801894 7.645846 8.129124 8.532374 7.594351 6.644658 5.662284 7.205460 6.738280 7.273495 6.873083 5.611730 5.968811 4.247780 3.109929 2.450575 3.680521 0.000000 6.393359 5.330968 2.180334 5.232310 4.244635 6.447741 5.167957 5.302870 2.798799 7.845488 5.382829 6.513279 5.691776 2.794251 1.121824 4.658298 6.350198 3.000113 2.666987 7.281164 8.371476 8.540683 7.947251 5.888534 4.564749 6.200467 6.528011 7.454609 6.748965 5.973046 6.681067 5.025632 2.659067 3.137441 3.805145 1.798737 0.000000 6.257118 3.940450 2.118275 4.569407 4.012134 5.940244 5.261935 4.185325 2.670882 7.186452 5.916041 5.215243 4.024937 3.399015 1.105015 3.540132 5.193083 2.310519 3.128656 7.244122 7.844837 7.871525 7.068224 6.571063 5.320598 6.680894 5.481700 6.101923 5.383024 4.251872 5.027336 3.321379 3.799819 3.680716 4.218226 1.791145 1.800232 0.000000 C12H23N3 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 0 186.14849999999996 AuxInfo=1/0/N:10,11,12,13,14,15,8,9,6,7,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.3,12.3/rA:38NNNC3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s2s4;s3s5;s6;s7;s2;s2;s3;s3;s8;s8;s9;s9;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5722178 0.5429147 0.3269513 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= 9316 NPrTT= 46137 LenC2= 8756 LenP2D= 28568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -634.096598324110 -634.175845301742 -0.079246977632 -634.371046198729 -0.195200896987 -634.021747679732 0.349298518997 -634.386479004407 -0.364731324674 -634.424200004725 -0.037721000319 -634.424300859884 -0.000100855159 -634.424304837690 -0.000003977806 -634.424380697479 -0.000075859789 -634.424380795640 -0.000000098161 -634.424381051764 -0.000000256125 -634.424381158193 -0.000000106428 -634.424381174622 -0.000000016430 -634.424381175147 -0.000000000524 -634.424381175186 -0.000000000040 -634.424381175189 -0.000000000003 -634.424381175 16 6.311200593205e+02 -3.615017721440e+03 1.279305434847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204049. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 2.15D+02 7.37D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 6.30D+01 2.44D+00. 114 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 1.39D-01 5.09D-02. 114 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 5.73D-05 6.55D-04. 52 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 3.35D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 1.23D-13 3.22D-08. 1 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 2.00D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.551 0.025 174.318 -10.388 0.034 119.501 250.519 0.090 286.596 -27.103 0.106 201.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2594.600S Sat Jan 6 03:37:49 2018 -14.02074 -13.97170 -13.97165 -9.91271 -9.91270 -9.89820 -9.89816 -9.89536 -9.89532 -9.89221 -9.89220 -9.89126 -9.89124 -9.87083 -9.87062 -0.87557 -0.81710 -0.81451 -0.70173 -0.69757 -0.64850 -0.63015 -0.61912 -0.61869 -0.61249 -0.56338 -0.52562 -0.52248 -0.47939 -0.46411 -0.43801 -0.40652 -0.39892 -0.39795 -0.39000 -0.38891 -0.38700 -0.37803 -0.36621 -0.36310 -0.35420 -0.33914 -0.33358 -0.33005 -0.32875 -0.32058 -0.31548 -0.31013 -0.30433 -0.30408 -0.30095 -0.29807 -0.28761 -0.27865 -0.18567 -0.15864 -0.14672 -0.14133 0.01590 0.03944 0.06236 0.08414 0.09103 0.10084 0.10431 0.11879 0.12000 0.12273 0.12289 0.13262 0.14384 0.14800 0.15443 0.15762 0.15968 0.16185 0.16344 0.16688 0.17040 0.17103 0.17803 0.18769 0.19773 0.19843 0.20200 0.20407 0.21264 0.21569 0.21888 0.22610 0.22659 0.23613 0.23971 0.25021 0.26561 0.26914 0.27114 0.27675 0.28114 0.29323 0.29428 0.30447 0.32239 0.32860 0.33323 0.33955 0.34948 0.35410 0.35541 0.36882 0.38273 0.38518 0.38897 0.39050 0.39326 0.41180 0.41314 0.41825 0.43802 0.44222 0.44845 0.46166 0.49138 0.49162 0.51315 0.53412 0.55384 0.57269 0.58610 0.59936 0.60993 0.63466 0.65619 0.67855 0.69089 0.72651 0.73702 0.76924 0.81582 0.83522 0.83627 0.86156 0.86576 0.86822 0.89925 0.91777 0.94489 0.96262 0.97058 0.98829 1.00800 1.02561 1.03637 1.04329 1.05400 1.06855 1.07481 1.08924 1.09237 1.10570 1.11914 1.12481 1.13500 1.14116 1.15182 1.16123 1.17836 1.19197 1.20540 1.22252 1.23616 1.27019 1.27074 1.27992 1.29684 1.33887 1.39990 1.43529 1.44725 1.54930 1.56048 22.40555 22.55432 22.55533 22.56320 22.61100 22.61994 22.62514 22.65226 22.67963 22.68507 22.73148 22.84536 31.50379 31.54430 31.54565 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.440637 -0.087059 -0.087210 0.193328 0.192782 0.154305 0.154441 -0.523042 -0.522877 -0.800377 -0.800369 -0.628464 -0.622224 -0.628537 -0.622147 0.249180 0.168762 0.249162 0.168785 0.292080 0.228043 0.228998 0.243140 0.228981 0.243130 0.228067 0.250248 0.173667 0.215550 0.219814 0.180746 0.229791 0.173721 0.215549 0.250344 0.219879 0.180755 0.229696 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 N N N C C C C C C C C C C C C -0.148556 -0.087059 -0.087210 0.193328 0.192782 0.154305 0.154441 -0.105100 -0.104930 -0.100196 -0.100191 0.011000 0.008126 0.011078 0.008183 0.00000 3.09708757e-03 8.84785176e-01 1.23663909e-03 1.63551400e+02 2.48934332e-02 1.74317738e+02 -1.03884541e+01 3.40165136e-02 1.19500645e+02 -16.1985 -11.2756 -3.4457 0.0006 0.0007 0.0007 32.3566 39.7960 57.3764 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 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|A|A|A|A|A|A 32.2418 39.1577 57.3078 61.2317 61.7056 86.4462 91.0698 103.2145 165.7295 185.8758 213.6800 227.8472 235.5497 236.9989 250.3469 255.2917 270.8460 306.2871 334.4748 336.8238 346.4567 355.0821 369.9446 438.2523 450.5060 504.6022 535.2253 593.7693 619.8773 645.8984 677.5501 782.3485 804.3252 813.6864 852.5931 939.7023 949.4458 989.7286 1004.4440 1008.2033 1030.6069 1031.0245 1035.4167 1042.7886 1044.6764 1087.1578 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