Gaussian 09 GINC-KIMIK2132 CBGUSER 000036885 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 1 1 AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1943.inp" -scrdir="/scratch/" chk=000036885.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036885 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 4 6 5 6 9 8 9 22 7 10 16 8 11 17 18 13 19 20 12 21 23 24 25 14 26 15 27 28 29 30 15 31 32 1.4209 1.4233 1.3797 1.4501 1.3371 1.3797 1.3368 1.0163 1.53 1.5228 1.0976 1.397 1.3899 1.0952 1.0942 1.523 1.0961 1.097 1.3899 1.0779 1.0955 1.0955 1.0948 1.4023 1.0823 1.4022 1.0823 1.0947 1.0946 1.0947 1.4113 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 8 8 9 1 1 1 7 7 10 2 2 8 1 1 1 2 2 17 4 4 4 13 13 19 3 3 5 2 2 3 4 4 4 23 23 24 5 5 14 8 8 15 7 7 7 28 28 29 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 6 9 9 9 22 22 7 10 16 10 16 16 8 11 11 2 17 18 17 18 18 13 19 20 19 20 20 5 12 12 3 21 21 23 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 111.5571 125.8413 109.8483 124.3105 109.8496 125.1875 124.9629 109.1475 108.8443 109.3372 111.2205 108.595 109.6724 106.128 131.3521 122.5199 108.8123 110.9295 112.0815 109.9927 105.8833 109.0135 112.2643 109.9834 109.7422 109.213 107.9958 107.5078 106.137 131.3452 122.5178 108.0372 126.4244 125.5384 111.6144 110.7849 111.9332 108.3341 107.8802 106.0561 115.6248 122.288 122.087 115.633 121.7884 122.5786 110.93 111.483 110.1031 108.3628 108.0471 107.792 121.8551 119.1433 119.0016 121.8495 119.1446 119.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 9 9 5 5 5 9 9 9 5 5 6 6 9 9 22 22 8 8 22 22 1 1 1 10 10 10 16 16 16 1 1 1 7 7 7 16 16 16 2 2 11 11 2 2 8 8 4 4 4 19 19 19 20 20 20 3 3 5 5 5 5 26 26 8 8 27 27 11 11 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 6 6 6 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 7 10 16 2 17 18 8 11 8 11 1 17 18 1 17 18 3 21 3 21 5 12 5 12 2 21 2 21 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 3 12 3 12 14 26 14 26 28 29 30 28 29 30 28 29 30 15 27 15 27 15 31 15 31 14 32 14 32 12 32 12 32 -178.4467 59.9957 -59.789 179.7922 58.6609 -63.4506 -179.9941 0.0144 0.008 -179.9835 -89.9994 31.7041 149.3476 89.9982 -148.2983 -30.6548 -0.0163 179.8865 179.9858 -0.1115 -0.0132 179.986 -179.9688 0.0304 0.0184 -179.8855 179.9741 0.0702 58.279 -179.9012 -61.8276 178.3849 -59.7953 58.2783 -60.841 60.9789 179.0524 44.3635 165.1802 -76.6716 -75.9217 44.895 163.0432 163.9399 -75.2435 42.9047 0.0031 -179.9962 179.9956 -0.0038 -179.9902 0.1789 0.0195 -179.8114 58.3377 -62.526 177.8881 -63.9205 175.2159 55.6299 179.4532 58.5895 -60.9965 179.9944 -0.0099 -0.0065 179.9892 -0.0257 -179.9569 179.8056 -0.1256 0.0001 179.9892 -179.9956 -0.0065 0.0167 -179.9724 179.948 -0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7108 LenP2D= 23561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.39D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00277 0.00398 0.00403 0.00468 0.01374 0.01580 0.01985 0.02012 0.02020 0.02079 0.02118 0.02149 0.02161 0.02164 0.02213 0.02290 0.02481 0.03554 0.03600 0.03726 0.04855 0.04994 0.05413 0.05523 0.05627 0.05750 0.07386 0.08013 0.08248 0.08537 0.10558 0.12444 0.13840 0.15488 0.15630 0.15968 0.15995 0.15999 0.16000 0.16004 0.16005 0.16021 0.16039 0.16065 0.16178 0.17220 0.18988 0.21291 0.22005 0.22359 0.22626 0.22926 0.23911 0.24538 0.24808 0.25153 0.29366 0.29950 0.30669 0.33684 0.34015 0.34048 0.34166 0.34184 0.34231 0.34266 0.34290 0.34322 0.34397 0.34709 0.35070 0.35111 0.35714 0.35793 0.36255 0.36850 0.37878 0.39187 0.42144 0.42833 0.43704 0.44173 0.44943 0.45249 0.46550 0.47558 0.48350 0.55867 0.56667 RFO step: Lambda=-1.79809912D-08. 1 2 0.00023498 0.00000005 0.00000007 0.00000005 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 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 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 2.85426 2.71485 2.68289 2.79740 2.56677 2.67315 2.56989 1.93021 2.90139 2.90277 2.10656 2.69587 2.66260 2.10012 2.09563 2.91424 2.09172 2.09127 2.66258 2.05326 2.08653 2.08720 2.08962 2.66160 2.06437 2.66227 2.06648 2.09229 2.08644 2.08574 2.69738 2.06731 2.06719 1.99528 2.19300 1.90022 2.18877 1.91053 2.19747 2.17518 1.83633 1.93107 1.86641 1.98130 1.91755 1.92597 1.85845 2.30112 2.12361 1.86165 1.95599 1.97650 1.88992 1.87182 1.90379 1.98763 1.87593 1.89029 1.91804 1.92480 1.86235 1.84813 2.30470 2.13036 1.90725 2.18578 2.19016 1.93014 1.91495 1.96585 1.88536 1.89674 1.86813 2.03058 2.13099 2.12138 2.02804 2.13649 2.11865 1.94144 1.93679 1.93143 1.89580 1.87403 1.88210 2.12777 2.07959 2.07580 2.12588 2.07991 2.07737 -2.94710 1.18964 -0.90844 2.77454 0.70905 -1.45375 3.11091 -0.02780 0.01971 -3.11901 -1.16442 0.94386 2.99608 1.91866 -2.25624 -0.20402 -0.01810 3.12072 -3.10946 0.02936 0.00321 -3.13945 -3.13448 0.00604 0.00922 -3.12959 -3.13622 0.00816 1.12443 -3.02976 -1.02372 -3.04486 -0.91586 1.09017 -0.87903 1.24997 -3.02718 1.03390 3.11192 -1.09223 -1.02594 1.05207 3.13111 3.09599 -1.10918 0.96986 -0.01371 3.12882 3.12536 -0.01529 -3.12778 0.03645 0.01706 -3.10190 1.05826 -1.05449 3.13993 -1.04732 3.12311 1.03435 -3.09570 1.07473 -1.01404 -3.13731 0.00217 0.00307 -3.14064 -0.00786 -3.14025 3.11124 -0.02115 0.00618 3.14123 -3.13333 0.00173 -0.00380 -3.13886 3.12861 -0.00645 -0.00007 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 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 0.00001 -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 -0.00001 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 -0.00001 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 0.00001 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 -0.00001 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 -0.00016 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00006 0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00006 -0.00003 -0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00022 0.00022 0.00025 -0.00019 -0.00024 -0.00018 -0.00005 -0.00007 0.00003 0.00001 -0.00013 -0.00012 -0.00012 -0.00022 -0.00022 -0.00021 -0.00001 -0.00004 0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00009 0.00013 0.00011 0.00013 0.00017 0.00016 0.00001 0.00005 0.00003 0.00017 0.00018 0.00017 0.00014 0.00015 0.00014 0.00023 0.00024 0.00023 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00012 0.00013 0.00014 0.00007 0.00008 0.00010 0.00006 0.00007 0.00009 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00013 0.00006 0.00002 -0.00004 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00010 0.00002 -0.00001 -0.00004 -0.00006 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00014 0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00026 -0.00028 -0.00028 0.00020 0.00023 0.00019 -0.00016 -0.00008 -0.00015 -0.00008 0.00012 0.00006 0.00012 0.00012 0.00005 0.00012 0.00004 0.00001 0.00005 0.00002 -0.00019 -0.00004 -0.00015 -0.00001 0.00009 0.00012 0.00006 0.00009 0.00017 0.00009 0.00005 0.00024 0.00015 0.00011 0.00016 0.00008 0.00004 0.00041 0.00043 0.00045 0.00030 0.00032 0.00034 0.00040 0.00043 0.00044 0.00020 0.00008 0.00014 0.00001 -0.00012 -0.00007 -0.00004 0.00001 -0.00008 -0.00012 -0.00014 0.00008 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00016 -0.00006 0.00000 0.00011 0.00006 0.00008 0.00001 0.00003 0.00002 0.00001 -0.00009 -0.00009 -0.00005 -0.00004 -0.00007 -0.00006 -0.00028 0.00009 0.00004 -0.00007 0.00002 0.00004 -0.00001 0.00000 0.00004 0.00009 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 0.00006 0.00005 -0.00007 -0.00006 -0.00007 0.00000 -0.00002 0.00002 -0.00002 -0.00006 -0.00001 0.00005 0.00002 0.00003 0.00003 -0.00011 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00021 -0.00015 -0.00012 -0.00007 -0.00001 -0.00006 0.00001 -0.00011 -0.00016 -0.00009 0.00003 -0.00002 0.00011 0.00006 -0.00015 -0.00004 -0.00016 -0.00004 0.00008 0.00013 0.00008 0.00013 0.00026 0.00022 0.00016 0.00037 0.00033 0.00027 0.00017 0.00013 0.00007 0.00058 0.00062 0.00061 0.00043 0.00048 0.00047 0.00063 0.00067 0.00067 0.00017 0.00006 0.00012 0.00001 -0.00011 -0.00004 -0.00004 0.00002 0.00004 0.00001 0.00000 0.00015 0.00012 0.00011 0.00012 0.00009 0.00008 -0.00013 -0.00006 0.00000 0.00007 0.00006 0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00003 -0.00006 -0.00005 2.85398 2.71494 2.68292 2.79733 2.56679 2.67319 2.56987 1.93021 2.90142 2.90286 2.10658 2.69585 2.66259 2.10012 2.09562 2.91422 2.09173 2.09128 2.66258 2.05326 2.08654 2.08721 2.08962 2.66160 2.06437 2.66228 2.06648 2.09229 2.08645 2.08574 2.69739 2.06731 2.06719 1.99525 2.19299 1.90021 2.18878 1.91053 2.19747 2.17517 1.83644 1.93112 1.86646 1.98122 1.91749 1.92590 1.85845 2.30110 2.12363 1.86163 1.95593 1.97649 1.88998 1.87183 1.90382 1.98766 1.87582 1.89031 1.91805 1.92485 1.86234 1.84813 2.30471 2.13035 1.90725 2.18575 2.19018 1.93016 1.91496 1.96580 1.88538 1.89672 1.86815 2.03058 2.13098 2.12139 2.02804 2.13650 2.11864 1.94143 1.93682 1.93143 1.89581 1.87400 1.88209 2.12776 2.07959 2.07580 2.12588 2.07992 2.07736 -2.94714 1.18958 -0.90848 2.77454 0.70904 -1.45375 3.11070 -0.02796 0.01958 -3.11908 -1.16443 0.94379 2.99608 1.91856 -2.25641 -0.20411 -0.01807 3.12069 -3.10934 0.02942 0.00306 -3.13949 -3.13463 0.00601 0.00930 -3.12945 -3.13613 0.00830 1.12469 -3.02954 -1.02356 -3.04449 -0.91553 1.09044 -0.87886 1.25010 -3.02711 1.03448 3.11253 -1.09162 -1.02551 1.05255 3.13158 3.09662 -1.10851 0.97052 -0.01355 3.12888 3.12548 -0.01528 -3.12788 0.03640 0.01701 -3.10188 1.05830 -1.05448 3.13993 -1.04717 3.12324 1.03446 -3.09559 1.07482 -1.01396 -3.13744 0.00211 0.00307 -3.14057 -0.00780 -3.14017 3.11123 -0.02114 0.00618 3.14123 -3.13338 0.00167 -0.00384 -3.13889 3.12855 -0.00651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.000925 0.000235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.785404e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 4 6 5 6 9 8 9 22 7 10 16 8 11 17 18 13 19 20 12 21 23 24 25 14 26 15 27 28 29 30 15 31 32 1.5104 1.4366 1.4197 1.4803 1.3583 1.4146 1.3599 1.0214 1.5353 1.5361 1.1147 1.4266 1.409 1.1113 1.109 1.5421 1.1069 1.1067 1.409 1.0865 1.1041 1.1045 1.1058 1.4085 1.0924 1.4088 1.0935 1.1072 1.1041 1.1037 1.4274 1.094 1.0939 -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 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 4 5 5 6 8 8 9 1 1 1 7 7 10 2 2 8 1 1 1 2 2 17 4 4 4 13 13 19 3 3 5 2 2 3 4 4 4 23 23 24 5 5 14 8 8 15 7 7 7 28 28 29 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 6 9 9 9 22 22 7 10 16 10 16 16 8 11 11 2 17 18 17 18 18 13 19 20 19 20 20 5 12 12 3 21 21 23 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 114.3208 125.6496 108.8745 125.4073 109.4654 125.9058 124.6285 105.2138 110.6419 106.9375 113.5198 109.8677 110.3502 106.4811 131.8446 121.6741 106.6646 112.0699 113.2449 108.2847 107.2473 109.0791 113.8829 107.483 108.3058 109.8956 110.2829 106.7045 105.8898 132.0498 122.0604 109.2771 125.2359 125.4868 110.5888 109.7188 112.6348 108.0233 108.6751 107.0358 116.3439 122.0969 121.5461 116.1981 122.4121 121.3897 111.2364 110.9698 110.6629 108.6215 107.3738 107.8365 121.912 119.1515 118.9344 121.8042 119.1703 119.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 9 9 5 5 5 9 9 9 5 5 6 6 9 9 22 22 8 8 22 22 1 1 1 10 10 10 16 16 16 1 1 1 7 7 7 16 16 16 2 2 11 11 2 2 8 8 4 4 4 19 19 19 20 20 20 3 3 5 5 5 5 26 26 8 8 27 27 11 11 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 4 4 4 6 6 6 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 7 10 16 2 17 18 8 11 8 11 1 17 18 1 17 18 3 21 3 21 5 12 5 12 2 21 2 21 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 3 12 3 12 14 26 14 26 28 29 30 28 29 30 28 29 30 15 27 15 27 15 31 15 31 14 32 14 32 12 32 12 -168.8566 68.1612 -52.0499 158.9692 40.6258 -83.2938 178.2422 -1.593 1.1292 -178.706 -66.7166 54.0789 171.6627 109.9313 -129.2732 -11.6894 -1.0369 178.8038 -178.1587 1.6821 0.1841 -179.8772 -179.5923 0.3463 0.5281 -179.3121 -179.6919 0.4678 64.4251 -173.5922 -58.655 -174.4576 -52.4749 62.4622 -50.3645 71.6182 -173.4446 59.2383 178.2997 -62.5801 -58.7821 60.2792 179.3995 177.3871 -63.5516 55.5686 -0.7857 179.268 179.07 -0.8762 -179.2085 2.0883 0.9772 -177.7261 60.6341 -60.4178 179.9048 -60.0069 178.9412 59.2638 -177.3707 61.5774 -58.1 -179.7546 0.1242 0.1757 -179.9454 -0.4504 -179.923 178.2606 -1.212 0.3539 179.9793 -179.5263 0.0991 -0.2175 -179.8435 179.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336595 0.000000 4.233107 2.163705 0.000000 1.420908 3.616754 5.597260 0.000000 3.232318 1.379728 2.219597 4.511277 0.000000 1.423334 1.450065 3.562528 2.351819 2.519785 0.000000 2.405454 4.738265 6.520505 1.530048 5.507508 3.694396 0.000000 4.300198 2.219450 1.379747 5.668589 1.396960 3.631191 6.579299 0.000000 3.181963 1.337059 1.336797 4.460497 2.223531 2.464985 5.477527 2.223353 0.000000 2.394913 4.115978 5.960782 1.522783 5.277724 2.802519 2.519244 6.313158 4.669540 0.000000 3.706308 2.523798 3.553296 4.769999 1.389925 3.149876 5.688706 2.443571 3.587214 5.771075 0.000000 5.512256 3.553102 2.523690 6.865611 2.443492 4.906160 7.692437 1.389863 3.586931 7.625276 2.891309 0.000000 2.901690 4.995367 6.674842 2.534999 5.405838 4.212814 1.522967 6.471225 5.862097 3.881714 5.318980 7.381141 0.000000 5.030757 3.707619 4.098785 6.118370 2.363074 4.525962 6.922782 2.748731 4.529289 7.163941 1.402278 2.458956 6.365872 0.000000 5.782266 4.098762 3.707586 7.023982 2.748770 5.233621 7.810997 2.363069 4.529209 7.965341 2.459083 1.402209 7.301161 1.411294 0.000000 2.063168 3.928776 6.046544 1.097636 4.617522 2.601750 2.148701 5.912730 4.981148 2.156163 4.588519 7.020174 2.770773 5.917583 6.985445 0.000000 2.083009 2.094755 4.216637 2.616572 2.698334 1.095167 4.019882 3.990878 3.295440 3.193542 2.872197 5.113127 4.396694 4.255356 5.181033 2.383773 0.000000 2.096184 2.041650 3.828236 2.670367 3.305149 1.094168 4.078571 4.206480 2.567777 2.476422 4.094668 5.547859 4.904324 5.437344 6.033644 3.037051 1.782521 0.000000 3.353893 5.681110 7.536639 2.165367 6.474480 4.505526 1.096116 7.599538 6.440597 2.763327 6.577779 8.720048 2.149326 7.824966 8.787829 2.487390 4.696957 4.765343 0.000000 2.675863 4.882454 6.412714 2.162953 5.757162 4.010359 1.096994 6.656099 5.372423 2.747925 6.150589 7.805464 2.134275 7.359724 8.089373 3.059683 4.582072 4.267777 1.768710 0.000000 3.411103 2.158916 2.150308 4.517391 3.266186 2.813890 5.502825 3.262457 1.077859 4.405268 4.596845 4.591313 6.124358 5.597535 5.595343 5.184196 3.770825 2.526220 6.401991 5.250577 0.000000 5.112153 3.141926 1.016327 6.465271 3.203073 4.492208 7.329436 2.133718 2.092141 6.727328 4.491346 2.891387 7.512190 4.869763 4.236648 6.984484 5.193891 4.633192 8.351129 7.114155 2.546087 0.000000 2.564549 4.044915 5.597020 2.179012 5.324554 2.987762 2.918231 6.165420 4.288785 1.095533 6.047556 7.521250 4.286421 7.409073 8.040822 3.065894 3.682984 2.496069 3.319338 2.723334 3.818757 6.246046 0.000000 3.337627 5.200556 7.048077 2.168663 6.327560 3.860923 2.663014 7.392421 5.755106 1.095545 6.730486 8.691224 4.124705 8.119327 8.982375 2.604090 4.127202 3.538388 2.458595 2.913822 5.443258 7.800871 1.776367 0.000000 2.815176 4.006247 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5.932372 0.000000 5.270146 3.195562 1.021423 6.754955 3.258440 4.576150 7.505253 2.176928 2.114562 7.395452 4.561497 2.965381 7.442762 4.949895 4.315703 7.028918 5.208812 4.712396 8.569118 7.385806 2.571493 0.000000 2.758206 4.709197 6.577228 2.184386 5.740778 3.449555 2.824642 6.825955 5.355079 1.104144 6.107191 8.075092 4.291092 7.452391 8.320271 3.108788 3.942123 3.210045 3.056946 2.625659 5.177119 7.352093 0.000000 3.460671 5.486877 7.597699 2.173554 6.335630 4.057917 2.822990 7.613605 6.403836 1.104497 6.372950 8.778564 4.227285 7.702329 8.785928 2.545363 4.070915 4.033516 2.525907 3.200707 6.379809 8.476295 1.787093 0.000000 2.816275 4.272881 6.323574 2.211267 5.350580 2.815916 3.538965 6.529894 5.043316 1.105779 5.686292 7.806630 4.782112 7.088892 8.017221 2.539093 2.876148 2.484326 3.755812 3.831343 4.904883 7.155585 1.795487 1.777157 0.000000 3.018701 2.939756 4.459143 3.574684 2.194160 3.055236 4.059599 3.474973 4.205678 4.958891 1.092416 4.006506 3.375852 2.187941 3.473835 3.114579 2.760675 4.155241 4.873597 4.725405 5.113003 5.451512 5.581740 5.595372 5.102321 0.000000 6.349794 4.476514 2.945308 7.705696 3.481639 5.914773 8.160421 2.198347 4.216740 8.787588 4.007896 1.093532 7.528349 3.473341 2.187558 7.722957 6.234585 6.526012 9.223429 8.243418 5.123491 2.952637 8.950896 9.755775 8.725558 5.099928 0.000000 3.437969 5.058910 6.863886 2.862375 4.826225 4.442485 2.200234 6.100549 6.317758 4.259555 3.986543 6.666137 1.107190 4.767964 6.060170 2.596479 4.315581 5.361075 2.540917 3.113983 6.967154 7.840826 4.834789 4.405234 4.969682 3.074265 7.713890 0.000000 2.656726 4.081096 5.584238 2.855289 3.823245 3.820680 2.194528 4.904769 5.155521 4.309740 3.299248 5.503344 1.104098 4.092296 5.124933 3.098895 4.108727 4.743349 3.105867 2.551131 5.827757 6.490447 4.565137 4.822203 5.014893 2.799351 6.474930 1.795994 0.000000 3.953624 5.768773 7.334633 3.529312 5.598124 5.262456 2.190358 6.682827 6.836423 4.753286 4.970772 7.216905 1.103725 5.636044 6.722533 3.790003 5.471549 6.069283 2.525743 2.524167 7.406429 8.220887 4.957249 4.906733 5.682211 4.313090 8.166650 1.781540 1.784312 0.000000 5.328782 4.714705 5.259523 5.983457 3.392234 5.354471 6.132595 3.877133 5.634402 7.429815 2.163712 3.453677 5.000946 1.093972 2.178345 5.544540 5.126528 6.419594 6.926434 6.704841 6.698463 6.040216 7.981738 8.036904 7.611310 2.513085 4.358023 4.640627 4.275600 5.581561 0.000000 6.603883 5.271243 4.711069 7.650118 3.882237 6.417088 7.876608 3.391161 5.638237 8.992521 3.454853 2.164183 6.861930 2.179278 1.093909 7.422871 6.443906 7.318435 8.824601 8.197252 6.702106 5.122452 9.358353 9.784430 9.075476 4.359241 2.511659 6.778162 5.907571 7.389123 2.487420 0.000000 1.0160431 0.3641931 0.2874271 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7152 LenP2D= 23703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.828508952900 -650.453101588574 0.375407364327 -651.011576250520 -0.558474661946 -651.101125081171 -0.089548830651 -651.102322731684 -0.001197650514 -651.107534364320 -0.005211632636 -651.107932137487 -0.000397773168 -651.108071728856 -0.000139591369 -651.108086162704 -0.000014433848 -651.108088972622 -0.000002809918 -651.107956119968 0.000132852654 -651.107956428742 -0.000000308775 -651.107956356414 0.000000072328 -651.107956479340 -0.000000122925 -651.107956481904 -0.000000002564 -651.107956482125 -0.000000000222 -651.107956482180 -0.000000000055 -651.107956482149 0.000000000032 -651.107956482 18 6.489503206286e+02 -3.483974676010e+03 1.191330623268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43568209e+00 -1.76315902e+00 -1.93370590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 0.033983385 0.002366800 0.024138660 -0.023894360 0.001256195 -0.011790546 0.013773222 -0.021551888 0.015719246 -0.040897814 -0.002497699 -0.004490187 -0.001367348 0.014176445 -0.004865509 -0.000816109 -0.005635177 -0.000351889 0.008352431 0.002284559 0.005317673 0.017847713 0.005253111 0.004718930 -0.008931215 -0.015778590 0.004422012 -0.008817956 -0.004311855 -0.010201410 0.003964766 0.008521626 -0.002851346 0.006750214 0.005562104 -0.000101344 0.000289827 0.004823891 0.002854888 -0.005673143 0.006538477 -0.005447076 0.009745723 -0.001537842 0.004436135 0.000495779 0.007679328 -0.008692580 0.003502189 0.004066234 -0.008677893 -0.004477254 -0.006563858 -0.004736208 -0.004205469 -0.002080501 -0.005035810 -0.001961608 -0.007361474 0.002723835 -0.004392705 -0.003779967 0.000486278 0.001605719 -0.003510921 0.002277144 -0.000728596 -0.002655212 0.006624912 -0.004792845 0.000029494 0.000378942 0.000686945 -0.003886869 -0.007307710 -0.004847737 0.004564401 -0.002977587 0.007099413 -0.001583481 0.003452921 0.000990967 0.006177233 -0.004735350 0.005386630 -0.000664991 0.001898370 -0.002869453 0.004080325 0.003848069 0.000605377 0.003873447 -0.001456658 0.003593314 0.002146656 0.000421088 0.040897814 0.008945920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.124610334930 -651.124624268869 -0.000013933940 -651.124623948436 0.000000320433 -651.124624371020 -0.000000422584 -651.124624377378 -0.000000006358 -651.124624381451 -0.000000004074 -651.124624381641 -0.000000000190 -651.124624381670 -0.000000000028 -651.124624382 8 6.479005654439e+02 -3.474507282222e+03 1.187452153075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 4160749568 MDV= 4015778101 LenX= 4015778101 LenY= 4015743804 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= 17020 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 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 -18.898148 -14.246812 -14.245019 -10.169756 -10.140510 -10.116930 -10.112583 -10.068054 -10.064277 -10.062137 -10.053636 -10.052783 -9.993103 -9.992899 -9.974152 -1.145717 -1.078432 -1.019469 -0.935562 -0.854106 -0.845179 -0.835362 -0.805213 -0.758469 -0.745853 -0.736634 -0.713217 -0.674097 -0.663693 -0.637065 -0.629819 -0.617397 -0.604431 -0.592906 -0.570151 -0.556818 -0.550331 -0.543489 -0.534681 -0.495248 -0.490988 -0.478503 -0.471813 -0.467200 -0.464037 -0.461622 -0.451716 -0.433529 -0.410739 -0.403310 -0.393530 -0.385143 -0.376043 -0.368164 -0.343335 -0.233430 -0.176470 -0.174061 -0.110162 -0.075015 -0.070459 -0.064773 -0.048411 -0.047693 -0.039501 -0.029321 -0.018037 -0.002878 0.002516 0.010411 0.014443 0.021179 0.030102 0.032662 0.039205 0.047228 0.049054 0.066095 0.068726 0.072127 0.077644 0.084622 0.092634 0.102472 0.104869 0.109051 0.117080 0.122529 0.130116 0.134477 0.146491 0.148613 0.155270 0.163367 0.173821 0.183774 0.187633 0.200404 0.200668 0.210911 0.215658 0.224747 0.226113 0.230678 0.240918 0.242332 0.249931 0.252947 0.269624 0.270405 0.281593 0.283671 0.299663 0.304614 0.311519 0.326987 0.340485 0.360161 0.371048 0.383597 0.396767 0.413951 0.438254 0.448116 0.475075 0.476279 0.484979 0.498950 0.523671 0.534917 0.570935 0.610140 0.648078 0.668685 0.678417 0.722358 0.730870 0.755328 0.764125 0.773233 0.778994 0.800569 0.807910 0.852260 0.866772 0.876018 0.910393 0.925951 0.931721 0.946918 0.952377 0.974959 0.990877 1.007327 1.015878 1.017284 1.029985 1.041665 1.063001 1.083552 1.114563 1.139290 1.155682 1.212182 1.268518 1.292936 1.328182 1.347822 1.615964 22.134944 22.274463 22.321892 22.383361 22.396011 22.426430 22.488771 22.504681 22.517193 22.532147 22.566357 22.620595 31.286141 31.335648 41.402534 29.117393 22.044188 22.044225 15.955400 15.959555 15.953936 15.953468 15.960854 15.955145 15.954654 15.956172 15.955881 15.957298 15.955991 15.957378 1.842989 2.350547 2.223364 1.583377 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85933 0.94572 0.92211 1.05436 1.23230 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3540 -4.6990 -0.8259 5.8320 -46.2309 -57.0222 -85.8334 -5.6184 11.6459 -2.6198 16.7980 6.0066 -22.8046 -5.6184 11.6459 -2.6198 74.7871 -40.4020 -3.2890 57.6900 -4.8874 22.7811 10.9347 -4.3653 6.4859 -15.8859 -2957.3287 -963.1877 -302.3083 -23.0214 41.2594 -24.9367 -100.5946 -103.2999 -62.6895 -649.7968 -627.4520 -246.0672 -34.2780 -3.2964 -15.7328 0 -651.1246244 9.009E-9 1.305E-5 12.4888763,4.4657851,-16.9546614,-4.1771606,8.6584278,-1.947764 C01 [X(C12H17N2O1)] 1.7680685 -1.7742461 -0.3390562 @ -0.000055804 0.000037765 -0.000003877 -0.000026434 -0.000012321 -0.000012781 -0.000011975 -0.000025373 -0.000006584 0.000064468 -0.000016898 0.000025203 0.000023234 0.000016647 0.000002290 0.000014726 -0.000012114 -0.000026545 0.000012715 0.000005071 0.000016799 -0.000008866 0.000027722 0.000003700 0.000020500 -0.000003650 0.000004028 -0.000012087 -0.000007549 -0.000008441 0.000001028 -0.000004541 -0.000001794 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AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000036885 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 1 1 AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3465.inp" -scrdir="/scratch/" chk=000036885-Freq.chk nprocshared=8 mem=31GB #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 000036885 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000320 0.000059 0.060891 0.022971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.383527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.0299257836 184 428 184 55 55 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 32 32 32 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339874 0.000000 4.345956 2.216739 0.000000 1.510412 3.703455 5.814892 0.000000 3.060549 1.419721 2.267421 4.322628 0.000000 1.436636 1.480322 3.647102 2.476410 2.580067 0.000000 2.419865 4.683362 6.590728 1.535347 5.032814 3.740286 0.000000 4.248796 2.280345 1.414570 5.627988 1.426596 3.718741 6.265504 0.000000 3.367058 1.358274 1.359926 4.795347 2.260124 2.523129 5.738973 2.265504 0.000000 2.505333 4.469315 6.535821 1.536080 5.409367 3.060827 2.568884 6.629284 5.325743 0.000000 3.383058 2.582596 3.615637 4.290658 1.408987 3.226240 4.789507 2.476151 3.644963 5.611328 0.000000 5.406712 3.629399 2.579936 6.707609 2.480785 5.005448 7.175936 1.408975 3.650465 7.843249 2.914401 0.000000 2.978549 4.797304 6.511353 2.579293 4.694734 4.221257 1.542149 5.882811 5.937633 3.951416 4.104355 6.529917 0.000000 4.717217 3.777346 4.166911 5.598962 2.393799 4.610332 5.899516 2.783584 4.594655 6.976779 1.408457 2.478266 4.950373 0.000000 5.565701 4.178548 3.771949 6.661896 2.788734 5.332567 6.986251 2.392197 4.597715 7.962283 2.479251 1.408813 6.095541 1.427393 0.000000 2.122505 3.854247 6.039336 1.114745 4.281858 2.650191 2.182490 5.681804 5.093068 2.189328 4.001885 6.673318 2.765090 5.280010 6.469489 0.000000 2.121034 2.111566 4.250913 2.633482 2.841255 1.111337 4.001885 4.103113 3.265166 3.259509 3.139963 5.265821 4.374477 4.512804 5.396373 2.329390 0.000000 2.133363 2.096331 3.922384 2.972688 3.438309 1.108957 4.316633 4.348793 2.605879 2.995201 4.271635 5.719046 5.067085 5.627064 6.225372 3.299845 1.808466 0.000000 3.379935 5.666103 7.646491 2.145605 6.042794 4.586490 1.106893 7.319417 6.742024 2.727947 5.711082 8.220232 2.182942 6.799898 7.961014 2.561926 4.702223 5.067711 0.000000 2.613461 4.844566 6.554225 2.156225 5.305241 4.016486 1.106653 6.387044 5.700039 2.819397 5.278224 7.336616 2.187721 6.366047 7.298414 3.083380 4.537527 4.437865 1.775973 0.000000 3.726646 2.174486 2.178419 5.064117 3.309281 2.860832 6.081586 3.314063 1.086535 5.287247 4.661553 4.666363 6.517874 5.670561 5.673408 5.480358 3.681742 2.497017 7.027639 5.932371 0.000000 5.270146 3.195562 1.021423 6.754956 3.258440 4.576150 7.505253 2.176928 2.114562 7.395452 4.561497 2.965381 7.442761 4.949895 4.315703 7.028917 5.208812 4.712396 8.569118 7.385805 2.571493 0.000000 2.758206 4.709198 6.577228 2.184386 5.740778 3.449555 2.824642 6.825955 5.355078 1.104144 6.107190 8.075092 4.291092 7.452392 8.320271 3.108788 3.942123 3.210045 3.056946 2.625660 5.177118 7.352093 0.000000 3.460671 5.486877 7.597698 2.173553 6.335629 4.057917 2.822990 7.613604 6.403836 1.104497 6.372950 8.778563 4.227284 7.702329 8.785927 2.545363 4.070915 4.033516 2.525907 3.200708 6.379808 8.476294 1.787093 0.000000 2.816276 4.272881 6.323574 2.211267 5.350579 2.815916 3.538965 6.529894 5.043316 1.105780 5.686292 7.806630 4.782112 7.088892 8.017221 2.539093 2.876148 2.484326 3.755812 3.831343 4.904882 7.155585 1.795487 1.777157 0.000000 3.018701 2.939757 4.459144 3.574684 2.194160 3.055235 4.059599 3.474973 4.205679 4.958890 1.092417 4.006506 3.375852 2.187942 3.473836 3.114579 2.760675 4.155241 4.873597 4.725405 5.113003 5.451512 5.581740 5.595371 5.102321 0.000000 6.349793 4.476513 2.945307 7.705696 3.481639 5.914772 8.160421 2.198347 4.216740 8.787588 4.007896 1.093531 7.528350 3.473341 2.187558 7.722957 6.234584 6.526012 9.223429 8.243418 5.123491 2.952636 8.950896 9.755774 8.725558 5.099928 0.000000 3.437969 5.058910 6.863886 2.862376 4.826225 4.442486 2.200234 6.100549 6.317758 4.259555 3.986543 6.666137 1.107190 4.767964 6.060170 2.596479 4.315581 5.361075 2.540917 3.113983 6.967153 7.840826 4.834790 4.405234 4.969683 3.074265 7.713889 0.000000 2.656726 4.081096 5.584238 2.855289 3.823245 3.820680 2.194528 4.904769 5.155521 4.309740 3.299248 5.503344 1.104098 4.092296 5.124933 3.098895 4.108727 4.743349 3.105867 2.551131 5.827756 6.490447 4.565138 4.822203 5.014893 2.799350 6.474930 1.795993 0.000000 3.953624 5.768773 7.334633 3.529313 5.598124 5.262456 2.190359 6.682826 6.836422 4.753285 4.970771 7.216905 1.103724 5.636044 6.722533 3.790003 5.471549 6.069282 2.525743 2.524168 7.406428 8.220887 4.957250 4.906733 5.682211 4.313089 8.166650 1.781539 1.784312 0.000000 5.328782 4.714705 5.259523 5.983458 3.392235 5.354472 6.132596 3.877133 5.634403 7.429816 2.163712 3.453677 5.000946 1.093972 2.178345 5.544540 5.126529 6.419594 6.926435 6.704841 6.698463 6.040216 7.981739 8.036904 7.611310 2.513086 4.358023 4.640628 4.275600 5.581561 0.000000 6.603883 5.271243 4.711069 7.650119 3.882237 6.417088 7.876608 3.391161 5.638238 8.992521 3.454854 2.164183 6.861931 2.179278 1.093909 7.422872 6.443907 7.318435 8.824602 8.197253 6.702106 5.122452 9.358354 9.784430 9.075476 4.359241 2.511660 6.778162 5.907571 7.389123 2.487420 0.000000 C12H17N2O(1+) 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 0 188.1411999999999 AuxInfo=1/0/N:13,10,7,15,14,12,11,9,6,4,8,5,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:32ONNCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s2;s4;s3s5;s2s3;s4;s5;s8;s7;s11;s12s14;s4;s6;s6;s7;s7;s9;s3;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0160432 0.3641930 0.2874271 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= 7750 NPrTT= 39147 LenC2= 7152 LenP2D= 23703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.55D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.855958504086 -650.474231085056 0.381727419030 -651.015545804916 -0.541314719860 -651.114060664316 -0.098514859400 -651.116549073321 -0.002488409005 -651.123897029938 -0.007347956617 -651.124332149286 -0.000435119348 -651.124450014508 -0.000117865222 -651.124469823839 -0.000019809332 -651.124472373340 -0.000002549500 -651.124595150922 -0.000122777582 -651.124595339859 -0.000000188937 -651.124595350815 -0.000000010956 -651.124595481226 -0.000000130411 -651.124595485140 -0.000000003914 -651.124595485638 -0.000000000497 -651.124595485659 -0.000000000022 -651.124595485683 -0.000000000023 -651.124595486 18 6.479007995144e+02 -3.474507459533e+03 1.187452138749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 4160749568 MDV= 4015777793 LenX= 4015777793 LenY= 4015743496 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023839. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 3.11D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 6.99D+01 1.47D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 4.42D-01 6.75D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 7.39D-05 8.63D-04. 54 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.27D-08 9.32D-06. 4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 6.22D-13 6.68D-08. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 3.07D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.370 11.273 159.756 12.700 -11.528 89.677 288.457 20.421 311.079 38.365 -41.401 156.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.300S Thu May 4 19:42:36 2017 -18.89815 -14.24681 -14.24502 -10.16976 -10.14050 -10.11693 -10.11258 -10.06806 -10.06428 -10.06214 -10.05364 -10.05278 -9.99310 -9.99289 -9.97414 -1.14571 -1.07843 -1.01947 -0.93556 -0.85411 -0.84518 -0.83536 -0.80521 -0.75846 -0.74585 -0.73664 -0.71322 -0.67410 -0.66369 -0.63707 -0.62982 -0.61740 -0.60443 -0.59291 -0.57015 -0.55682 -0.55033 -0.54349 -0.53468 -0.49524 -0.49098 -0.47850 -0.47181 -0.46720 -0.46404 -0.46162 -0.45171 -0.43353 -0.41074 -0.40331 -0.39353 -0.38515 -0.37605 -0.36816 -0.34334 -0.23343 -0.17647 -0.17406 -0.11016 -0.07501 -0.07047 -0.06478 -0.04842 -0.04769 -0.03951 -0.02933 -0.01804 -0.00287 0.00252 0.01041 0.01444 0.02119 0.03011 0.03266 0.03921 0.04723 0.04905 0.06611 0.06875 0.07213 0.07765 0.08462 0.09263 0.10247 0.10487 0.10906 0.11708 0.12253 0.13013 0.13447 0.14647 0.14863 0.15525 0.16337 0.17383 0.18381 0.18766 0.20041 0.20067 0.21091 0.21568 0.22473 0.22612 0.23070 0.24093 0.24232 0.24993 0.25299 0.26962 0.27046 0.28162 0.28365 0.29967 0.30462 0.31153 0.32702 0.34053 0.36018 0.37105 0.38360 0.39677 0.41394 0.43827 0.44813 0.47509 0.47627 0.48501 0.49896 0.52374 0.53495 0.57095 0.61014 0.64807 0.66869 0.67840 0.72239 0.73088 0.75533 0.76414 0.77325 0.77899 0.80057 0.80791 0.85227 0.86678 0.87600 0.91043 0.92597 0.93175 0.94698 0.95238 0.97495 0.99088 1.00734 1.01589 1.01728 1.03000 1.04168 1.06300 1.08356 1.11458 1.13929 1.15568 1.21217 1.26850 1.29294 1.32819 1.34778 1.61596 22.13494 22.27446 22.32189 22.38336 22.39601 22.42643 22.48877 22.50468 22.51720 22.53215 22.56636 22.62060 31.28614 31.33565 41.40253 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 O 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 -0.267824 -0.136269 -0.378487 0.059056 0.285939 -0.240855 -0.376142 0.252261 -0.055860 -0.695923 -0.270746 -0.303235 -0.691737 -0.202765 -0.182201 0.188754 0.231977 0.219206 0.212245 0.223920 0.313276 0.375297 0.238824 0.243831 0.215327 0.273339 0.269771 0.200408 0.228971 0.242010 0.262559 0.265075 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.267824 -0.136269 -0.003189 0.247809 0.285939 0.210328 0.060023 0.252261 0.257416 0.002058 0.002594 -0.033464 -0.020349 0.059794 0.082874 1.00000 1.76239876e+00 -1.79632783e+00 -2.36586451e-01 1.73370025e+02 1.12733358e+01 1.59755905e+02 1.27003545e+01 -1.15279408e+01 8.96772573e+01 -10.9898 -7.0284 -0.0006 0.0003 0.0004 4.2023 26.2968 35.1010 45.2889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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