Gaussian 09 GINC-KIMIK2078 CBGUSER 000261951 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5212.inp" -scrdir="/scratch/" chk=000261951.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261951 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 4 4 6 9 21 20 6 7 8 10 9 13 11 14 15 12 16 12 19 22 17 23 24 25 26 18 27 28 29 30 18 31 32 20 33 34 1.2206 1.2242 1.4061 1.4161 1.0017 1.4626 1.4371 1.4546 1.4039 1.4141 1.4375 1.3973 1.4118 1.491 1.4004 1.3872 1.491 1.4199 1.4602 1.0924 1.3931 1.0926 1.1034 1.1008 1.1009 1.3926 1.0849 1.0996 1.0994 1.0994 1.409 1.0887 1.0902 1.3468 1.104 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 1 1 2 6 6 7 3 3 5 5 5 9 5 5 11 3 3 7 6 6 12 8 8 12 10 10 11 7 7 17 8 8 8 24 24 25 9 9 18 10 10 10 28 28 29 13 13 18 15 15 17 11 11 20 4 4 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 21 21 2 20 20 7 8 8 5 10 10 9 13 13 11 14 14 7 15 15 12 16 16 12 19 19 11 22 22 17 23 23 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 20 33 33 19 34 34 108.3473 125.7748 125.8779 124.5111 116.9899 118.4989 106.5498 119.962 133.4881 109.3192 128.5745 122.1062 107.1673 133.9736 118.8591 117.9789 120.9707 121.0432 108.6164 129.1935 122.1901 116.5836 121.0167 122.3997 120.8584 119.9528 119.1853 122.5084 119.0874 118.3991 119.0761 119.752 121.1719 112.7999 111.7651 111.4819 106.4512 106.4929 107.4948 117.182 121.4273 121.3907 112.3108 111.5128 111.4978 106.565 106.5898 108.0702 121.2157 119.7157 119.0686 121.477 119.4698 119.0532 124.3428 116.2426 119.4146 121.3391 113.804 124.8533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 21 21 6 6 21 21 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 5 5 9 9 5 5 14 14 5 5 5 11 11 11 3 3 7 7 6 6 16 16 6 6 6 12 12 12 8 8 19 19 8 8 12 12 7 7 23 23 9 9 27 27 13 13 31 31 11 11 33 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 6 6 6 6 9 9 9 9 20 20 20 20 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 12 12 12 12 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 5 10 5 10 7 15 7 15 19 34 19 34 3 10 3 10 9 13 9 13 11 14 11 14 12 16 12 16 3 15 3 15 17 23 17 23 12 19 12 19 24 25 26 24 25 26 18 27 18 27 11 22 11 22 28 29 30 28 29 30 10 22 10 22 20 33 20 33 18 31 18 31 17 32 17 32 15 32 15 32 4 34 4 34 0.039 179.9922 179.9394 -0.1074 -0.0082 179.993 -179.9085 0.0926 179.1995 -1.4655 -0.86 178.4751 -0.0537 179.9895 179.8407 -0.1161 0.0476 -179.9862 -179.8263 0.1399 0.4638 179.4988 -179.6757 -0.6407 179.744 -0.2659 -0.3082 179.682 -0.025 179.974 -179.9972 0.0017 -179.9681 0.0258 -0.0049 179.9889 -0.3961 -179.7081 -179.4304 1.2577 1.8364 121.745 -117.9244 -179.1583 -59.2497 61.0808 -179.9991 0.0015 0.0022 -179.9972 0.3838 179.5422 -179.6062 -0.4478 -179.6621 -60.1244 60.7788 0.3275 119.8652 -119.2317 -0.0374 -179.2013 179.2797 0.1159 -149.7102 30.2002 30.9663 -149.1233 0.0043 -179.992 -179.9895 0.0142 -0.003 179.9968 179.9965 -0.0038 -0.0002 -180.0 179.9961 -0.0036 -179.3829 1.3585 0.7093 -178.5493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9572 LenP2D= 31204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.33D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00824 0.00867 0.00885 0.01517 0.01525 0.01548 0.01613 0.01653 0.01693 0.01753 0.01763 0.01779 0.01846 0.01941 0.01970 0.02015 0.02043 0.02066 0.02084 0.02088 0.02101 0.02138 0.02151 0.02156 0.02705 0.07146 0.07166 0.07218 0.07254 0.09752 0.13673 0.15377 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16028 0.16073 0.16152 0.16377 0.21573 0.21964 0.22297 0.22780 0.23370 0.23726 0.24143 0.24714 0.24844 0.24999 0.25001 0.25058 0.25407 0.27896 0.30696 0.32500 0.33326 0.33458 0.33583 0.33605 0.33677 0.33734 0.33750 0.33884 0.34419 0.34481 0.34683 0.34769 0.34813 0.34971 0.35095 0.35462 0.37886 0.38473 0.39984 0.41369 0.42228 0.42322 0.42576 0.43294 0.43484 0.45260 0.45936 0.46374 0.46893 0.47495 0.48045 0.51836 0.56253 0.69440 0.93808 RFO step: Lambda=-3.00058137D-07. 1 2 3 0.00136266 0.00000134 0.00000000 0.00000121 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.45924 2.45409 2.63357 2.65575 1.92313 2.74252 2.72565 2.78663 2.68414 2.68223 2.72227 2.68226 2.71988 2.87141 2.66209 2.64427 2.86365 2.71497 2.75390 2.07006 2.66683 2.06481 2.07102 2.08924 2.08964 2.66505 2.07004 2.08315 2.09369 2.09374 2.68511 2.06937 2.06983 2.58772 2.07208 2.05974 1.91537 2.18331 2.18450 2.15950 2.02925 2.09444 1.85213 2.08192 2.34913 1.90295 2.21849 2.16174 1.86238 2.36907 2.05173 2.05599 2.12419 2.10301 1.89195 2.24000 2.15124 2.01804 2.11741 2.14773 2.10142 2.08137 2.10039 2.14724 2.06066 2.07528 2.09028 2.12328 2.06962 1.94961 1.94693 1.94740 1.87186 1.87304 1.87065 2.05209 2.11961 2.11148 1.93803 1.95005 1.95010 1.87254 1.87258 1.87657 2.11531 2.08359 2.08428 2.10571 2.08850 2.08897 2.22083 2.06344 1.99891 2.10267 1.95584 2.22467 0.00096 -3.13994 3.13903 -0.00187 -0.00070 3.13986 -3.13877 0.00179 -3.14118 -0.00055 0.00032 3.14095 -0.00083 3.14010 3.14083 -0.00142 0.00039 -3.13853 -3.14128 0.00299 0.00369 -3.13796 -3.13781 0.00372 3.13939 -0.00182 -0.00142 3.14056 0.00017 -3.14045 3.13966 -0.00096 3.13948 -0.00077 0.00078 -3.13948 -0.00325 3.13914 3.13841 -0.00239 0.01962 2.11442 -2.07702 -3.12204 -1.02724 1.06451 -3.13995 0.00111 0.00047 3.14152 0.00192 -3.14089 -3.14007 0.00031 -3.13816 -1.04828 1.05505 0.00385 2.09373 -2.08612 0.00038 -3.13999 3.14117 0.00080 -3.13321 0.00770 0.00917 -3.13310 -0.00015 -3.14115 3.14014 -0.00085 0.00021 3.14126 -3.14085 0.00021 -0.00037 -3.14142 3.14063 -0.00043 -3.14131 0.00141 0.00094 -3.13952 -0.00004 0.00014 0.00006 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00011 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00013 0.00010 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00007 -0.00010 0.00016 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00004 -0.00008 0.00003 0.00037 -0.00006 -0.00012 -0.00010 -0.00003 -0.00002 -0.00002 -0.00021 -0.00005 0.00000 0.00010 0.00000 0.00002 0.00025 -0.00002 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0.00053 0.00066 0.00045 -0.00010 -0.00008 0.00002 0.00003 -0.00003 0.00010 -0.00004 0.00009 -0.00017 -0.00019 -0.00023 -0.00016 -0.00018 -0.00022 -0.00015 -0.00028 -0.00033 -0.00047 -0.00077 -0.00113 -0.00058 -0.00095 0.00004 0.00007 -0.00011 -0.00007 0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00001 -0.00008 -0.00004 -0.00026 -0.00053 0.00010 -0.00017 -0.00007 0.00012 0.00013 -0.00001 -0.00006 0.00010 0.00001 -0.00004 0.00006 -0.00005 0.00004 -0.00002 -0.00008 0.00010 0.00001 -0.00002 0.00004 -0.00011 -0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00008 -0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00006 -0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 0.00006 0.00008 -0.00012 0.00004 0.00006 -0.00008 0.00002 -0.00004 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00004 -0.00007 0.00003 0.00013 -0.00016 0.00009 -0.00015 0.00006 -0.00007 -0.00007 0.00014 0.00003 0.00007 -0.00010 0.00002 -0.00008 -0.00006 -0.00004 0.00010 0.00006 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0.00005 0.00001 0.00008 0.00004 -0.00009 0.00024 -0.00007 -0.00006 0.00002 -0.00002 -0.00007 0.00001 -0.00005 -0.00001 -0.00005 -0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00015 -0.00003 -0.00003 -0.00002 -0.00005 0.00007 0.00006 -0.00008 0.00002 0.00012 -0.00006 -0.00006 -0.00011 0.00003 0.00007 -0.00004 -0.00004 0.00008 -0.00002 0.00010 -0.00008 0.00004 0.00004 -0.00009 -0.00003 0.00018 -0.00015 0.00018 -0.00040 0.00022 -0.00013 -0.00005 0.00019 -0.00005 0.00013 -0.00009 -0.00010 -0.00009 -0.00023 0.00013 0.00032 0.00000 0.00003 -0.00001 -0.00002 -0.00010 -0.00008 -0.00006 0.00009 0.00016 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00007 -0.00049 -0.00087 0.00136 0.00063 0.00015 0.00127 0.00080 -0.00001 -0.00026 -0.00066 -0.00091 0.00018 0.00028 0.00012 0.00022 -0.00097 -0.00051 -0.00062 -0.00016 0.00095 0.00077 0.00052 0.00034 0.00018 0.00001 0.00065 0.00048 0.00059 0.00040 0.00005 -0.00014 -0.00059 -0.00035 -0.00045 -0.00021 0.00046 0.00029 0.00027 0.00010 -0.00009 -0.00013 0.00008 0.00003 0.00270 0.00274 0.00253 0.00253 0.00257 0.00236 0.00035 0.00025 0.00005 -0.00004 0.00005 0.00004 0.00024 0.00023 -0.00079 -0.00080 -0.00088 -0.00098 -0.00099 -0.00107 -0.00003 -0.00002 0.00001 0.00002 -0.00199 -0.00223 -0.00203 -0.00228 -0.00018 -0.00020 -0.00002 -0.00004 0.00005 0.00005 0.00015 0.00015 0.00001 0.00001 0.00004 0.00004 -0.00028 -0.00039 -0.00003 -0.00015 2.45915 2.45426 2.63374 2.65566 1.92310 2.74299 2.72561 2.78647 2.68409 2.68216 2.72228 2.68222 2.71960 2.87146 2.66211 2.64435 2.86368 2.71488 2.75414 2.07000 2.66678 2.06482 2.07100 2.08917 2.08966 2.66499 2.07003 2.08309 2.09366 2.09369 2.68512 2.06937 2.06981 2.58757 2.07205 2.05971 1.91535 2.18325 2.18457 2.15956 2.02917 2.09445 1.85225 2.08186 2.34907 1.90284 2.21853 2.16181 1.86234 2.36903 2.05181 2.05597 2.12429 2.10293 1.89199 2.24004 2.15115 2.01801 2.11760 2.14758 2.10160 2.08097 2.10061 2.14711 2.06060 2.07547 2.09024 2.12341 2.06954 1.94951 1.94684 1.94717 1.87199 1.87336 1.87066 2.05213 2.11959 2.11147 1.93793 1.94998 1.95004 1.87262 1.87274 1.87658 2.11533 2.08357 2.08428 2.10571 2.08851 2.08897 2.22085 2.06349 1.99884 2.10218 1.95497 2.22604 0.00159 -3.13979 3.14031 -0.00107 -0.00071 3.13959 -3.13943 0.00087 -3.14100 -0.00028 0.00044 3.14116 -0.00180 3.13959 3.14021 -0.00159 0.00134 -3.13776 -3.14076 0.00333 0.00387 -3.13795 -3.13716 0.00420 3.13997 -0.00141 -0.00137 3.14043 -0.00042 -3.14080 3.13920 -0.00118 3.13994 -0.00048 0.00104 -3.13937 -0.00333 3.13901 3.13848 -0.00236 0.02232 2.11716 -2.07449 -3.11951 -1.02467 1.06687 -3.13960 0.00136 0.00052 3.14148 0.00197 -3.14084 -3.13983 0.00054 -3.13895 -1.04908 1.05417 0.00286 2.09274 -2.08720 0.00035 -3.14001 3.14119 0.00083 -3.13520 0.00546 0.00714 -3.13538 -0.00033 -3.14135 3.14013 -0.00090 0.00026 3.14132 -3.14070 0.00036 -0.00036 -3.14142 3.14067 -0.00039 -3.14159 0.00102 0.00090 -3.13967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000028 0.006459 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327613e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 4 4 6 9 21 20 6 7 8 10 9 13 11 14 15 12 16 12 19 22 17 23 24 25 26 18 27 28 29 30 18 31 32 20 33 34 1.3014 1.2986 1.3936 1.4054 1.0177 1.4513 1.4424 1.4746 1.4204 1.4194 1.4406 1.4194 1.4393 1.5195 1.4087 1.3993 1.5154 1.4367 1.4573 1.0954 1.4112 1.0926 1.0959 1.1056 1.1058 1.4103 1.0954 1.1024 1.1079 1.108 1.4209 1.0951 1.0953 1.3694 1.0965 1.09 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 9 1 1 2 6 6 7 3 3 5 5 5 9 5 5 11 3 3 7 6 6 12 8 8 12 10 10 11 7 7 17 8 8 8 24 24 25 9 9 18 10 10 10 28 28 29 13 13 18 15 15 17 11 11 20 4 4 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 21 21 2 20 20 7 8 8 5 10 10 9 13 13 11 14 14 7 15 15 12 16 16 12 19 19 11 22 22 17 23 23 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 20 33 33 19 34 34 109.7427 125.0944 125.1626 123.7304 116.2672 120.0024 106.1192 119.2853 134.5955 109.031 127.1103 123.8587 106.7065 135.7379 117.5554 117.7996 121.7069 120.4936 108.4005 128.3425 123.257 115.6253 121.3189 123.0557 120.4028 119.2537 120.3435 123.028 118.067 118.905 119.7645 121.6548 118.5806 111.7044 111.551 111.5777 107.2495 107.3174 107.1805 117.5763 121.4445 120.9792 111.0409 111.7299 111.7323 107.2885 107.2911 107.5196 121.1984 119.381 119.4206 120.6484 119.6624 119.6892 127.2444 118.2267 114.5289 120.4744 112.0612 127.4644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 9 9 21 21 6 6 21 21 1 1 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 5 5 9 9 5 5 14 14 5 5 5 11 11 11 3 3 7 7 6 6 16 16 6 6 6 12 12 12 8 8 19 19 8 8 12 12 7 7 23 23 9 9 27 27 13 13 31 31 11 11 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 6 6 6 6 9 9 9 9 20 20 20 20 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 16 16 12 12 12 12 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 5 10 5 10 7 15 7 15 19 34 19 34 3 10 3 10 9 13 9 13 11 14 11 14 12 16 12 16 3 15 3 15 17 23 17 23 12 19 12 19 24 25 26 24 25 26 18 27 18 27 11 22 11 22 28 29 30 28 29 30 10 22 10 22 20 33 20 33 18 31 18 31 17 32 17 32 15 32 15 32 4 34 4 0.0551 -179.9053 179.8534 -0.1069 -0.0401 179.9005 -179.8383 0.1023 -179.9763 -0.0317 0.0184 179.963 -0.0473 179.9146 179.9564 -0.0816 0.0226 -179.8243 -179.982 0.1712 0.2115 -179.792 -179.7835 0.213 179.8737 -0.104 -0.0811 179.9411 0.0097 -179.9346 179.8891 -0.0552 179.879 -0.0442 0.0445 -179.8787 -0.1861 179.8594 179.8174 -0.1371 1.1239 121.1471 -119.0044 -178.8797 -58.8566 60.992 -179.9058 0.0634 0.0268 179.996 0.1099 -179.9596 -179.9127 0.0178 -179.8035 -60.062 60.45 0.2204 119.9619 -119.5261 0.0219 -179.908 179.9759 0.046 -179.5199 0.4411 0.5255 -179.5134 -0.0086 -179.9744 179.917 -0.0488 0.0118 179.9812 -179.9575 0.0119 -0.021 -179.9903 179.9448 -0.0246 -179.9839 0.0808 0.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163777 0.000000 8.746844 8.380177 0.000000 1.220645 1.224210 7.937127 0.000000 7.140991 6.414067 2.319360 6.171136 0.000000 7.356599 6.991524 1.406129 6.534815 1.437080 0.000000 8.513675 7.657463 2.317594 7.512237 1.454608 2.317751 0.000000 5.940213 5.049528 3.639479 4.899474 1.403906 2.459950 2.626337 0.000000 9.377068 8.740585 1.416090 8.460145 2.327342 2.288247 1.437462 3.716981 0.000000 6.475182 6.433569 2.541010 5.798276 2.495038 1.414140 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119.9503 -74.1167 -1520.6518 -1373.8056 -352.5025 29.1336 41.5773 -77.5833 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 0 252.18339999999984 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292807 0.000000 8.879175 8.414186 0.000000 1.301376 1.298647 7.974088 0.000000 7.311903 6.432612 2.309431 6.229146 0.000000 7.492699 7.043898 1.393623 6.580749 1.442354 0.000000 8.727966 7.681010 2.308327 7.601080 1.474619 2.331504 0.000000 6.089740 5.039328 3.640188 4.935526 1.420386 2.470254 2.670790 0.000000 9.559788 8.771529 1.405364 8.529181 2.339029 2.289196 1.440563 3.747891 0.000000 6.598002 6.556200 2.518684 5.863523 2.525123 1.419377 3.703891 2.928568 3.667370 0.000000 4.870769 4.248350 4.176856 3.838847 2.448667 2.797230 3.895551 1.439298 4.699195 2.492709 0.000000 5.219648 5.191034 3.720451 4.464573 2.828872 2.385490 4.263651 2.495727 4.638153 1.399287 1.436701 0.000000 9.535935 8.200989 3.629537 8.329169 2.680873 3.742724 1.419390 3.488433 2.445749 5.088823 4.882276 5.503981 0.000000 6.332193 4.765723 4.874086 5.059012 2.568068 3.880588 3.263348 1.519485 4.619390 4.447813 2.569038 3.888843 3.468303 0.000000 10.962590 10.113051 2.532958 9.916992 3.696462 3.660958 2.507087 5.073903 1.408720 4.991568 6.096534 6.032404 2.870842 5.766252 0.000000 7.351234 7.691636 3.053417 6.830318 3.908427 2.558724 4.864948 4.443660 4.430395 1.515376 3.895825 2.562729 6.283856 5.963035 5.556372 0.000000 10.933577 9.609865 4.177370 9.735056 3.894713 4.690420 2.448476 4.862354 2.786874 6.100866 6.223002 6.709359 1.411227 4.865469 2.459850 7.115662 0.000000 11.579641 10.475655 3.760095 10.448609 4.290430 4.662442 2.851941 5.513539 2.410972 6.064810 6.735746 6.934214 2.467371 5.848836 1.410282 6.813255 1.420898 0.000000 3.594005 2.795675 5.633389 2.448899 3.782619 4.254340 5.155753 2.499060 6.094989 3.811381 1.457301 2.510627 5.947444 2.922746 7.475252 5.071842 7.341232 8.005907 0.000000 2.339118 2.382756 6.579293 1.451278 4.977675 5.186897 6.406372 3.799924 7.221574 4.414879 2.532663 3.015600 7.279976 4.281265 8.623681 5.395165 8.661904 9.255519 1.369360 0.000000 9.425903 9.158518 1.017677 8.613529 3.289528 2.146773 3.289196 4.560168 2.158245 2.850844 4.913353 4.206411 4.547778 5.857159 2.878325 2.847474 4.916441 4.250824 6.362900 7.183956 0.000000 4.605629 5.043367 4.640602 4.092463 3.924144 3.382272 5.356427 3.478831 5.665920 2.144847 2.187579 1.095430 6.597508 4.755040 7.042850 2.758009 7.803295 7.997204 2.718849 2.683655 4.979657 0.000000 9.218433 7.675320 4.506717 7.962444 3.050480 4.346305 2.199175 3.413923 3.455921 5.572787 4.853043 5.729389 1.092649 2.922018 3.962739 6.900604 2.158887 3.443689 5.694742 7.060984 5.476227 6.794966 0.000000 7.423484 5.789121 4.837191 6.145210 2.678148 4.114424 2.833197 2.177523 4.270701 4.971749 3.485680 4.672569 2.626512 1.095938 5.228964 6.458696 3.964431 5.085429 4.007558 5.371061 5.853284 5.630400 1.897298 0.000000 6.025828 4.333305 5.567411 4.748847 3.308048 4.528220 4.030496 2.182956 5.358519 4.953462 2.886260 4.244529 4.178856 1.105578 6.494984 6.444760 5.537062 6.552056 2.888438 4.150524 6.527101 4.991291 3.559409 1.772560 0.000000 6.052396 4.367267 5.554745 4.778051 3.296326 4.522087 4.007227 2.183452 5.337605 4.957124 2.900987 4.256378 4.146691 1.105791 6.469485 6.449373 5.503021 6.520974 2.915501 4.175437 6.515345 5.008294 3.523676 1.773505 1.779693 0.000000 11.645236 10.951084 2.856927 10.662373 4.523121 4.182005 3.499985 5.936520 2.189623 5.371028 6.823552 6.558730 3.966253 6.757989 1.095416 5.646867 3.457462 2.186133 8.246499 9.317269 2.806568 7.497456 5.058125 6.282913 7.479327 7.455483 0.000000 6.798571 7.453089 4.132601 6.456675 4.694858 3.469993 5.801480 4.962011 5.488908 2.170499 4.113602 2.678281 7.209858 6.453093 6.649062 1.102353 8.122963 7.886285 5.046179 5.082337 3.945837 2.412404 7.739346 7.086244 6.843993 6.854680 6.748058 0.000000 8.059208 8.378514 3.066856 7.538173 4.268538 2.894377 5.042665 4.953734 4.430132 2.183361 4.544736 3.296983 6.439211 6.448532 5.419703 1.107932 7.149832 6.721996 5.752999 6.113512 2.672090 3.530122 7.134129 6.854643 6.845772 7.076029 5.391047 1.780061 0.000000 8.050151 8.376241 3.070665 7.532329 4.270916 2.896962 5.045489 4.955426 4.433475 2.183414 4.543757 3.294613 6.441189 6.451542 5.422651 1.107961 7.151730 6.724312 5.750880 6.106834 2.674766 3.525901 7.135351 6.863990 7.074506 6.847951 5.394065 1.780114 1.787219 0.000000 11.622723 10.143106 5.271442 10.386985 4.826038 5.733972 3.437897 5.635746 3.881878 7.132395 7.044998 7.654899 2.169585 5.381384 3.444800 8.191737 1.095062 2.178704 8.054694 9.404464 6.006399 8.750120 2.471205 4.367810 5.984293 5.947482 4.354348 9.185745 8.232183 8.233597 0.000000 12.674898 11.552727 4.684796 11.541634 5.383459 5.692402 3.947084 6.606188 3.409591 7.076579 7.829946 7.998375 3.452490 6.891738 2.171980 7.724326 2.181818 1.095309 9.100066 10.350694 5.032272 9.051468 4.333599 6.077076 7.576248 7.543753 2.516209 8.813537 7.569503 7.571602 2.501313 0.000000 3.861687 2.366928 6.202742 2.573087 4.107032 4.880760 5.316488 2.694878 6.441939 4.686711 2.199444 3.487910 5.861761 2.495877 7.763619 6.040114 7.272927 8.109788 1.096499 2.079461 7.026681 3.806886 5.413793 3.574931 2.274205 2.311684 8.629394 6.097126 6.685504 6.686303 7.860827 9.188723 0.000000 2.441644 3.295096 6.586683 2.117195 5.318563 5.229215 6.789182 4.340674 7.415945 4.206122 2.929226 2.869758 7.810689 5.092276 8.823661 4.911074 9.149470 9.597732 2.208832 1.089969 7.053995 2.164774 7.723766 6.154439 5.039775 5.059388 9.411166 4.407337 5.642339 5.630840 9.970680 10.685226 3.107666 0.000000 0.7655547 0.1603194 0.1327836 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= 218 218 218 218 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9524 LenP2D= 30978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.44D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.411090156656 -876.567040777853 -0.155950621197 -876.770049788055 -0.203009010202 -876.012923941035 0.757125847019 -876.760602015051 -0.747678074016 -876.835417885170 -0.074815870119 -876.840396328341 -0.004978443172 -876.840865784739 -0.000469456397 -876.840912241696 -0.000046456957 -876.840916051262 -0.000003809567 -876.840970683678 -0.000054632415 -876.840970445732 0.000000237946 -876.840970738607 -0.000000292875 -876.840970807465 -0.000000068858 -876.840971164181 -0.000000356716 -876.840971178838 -0.000000014657 -876.840971179119 -0.000000000281 -876.840971179121 -0.000000000003 -876.840971179103 0.000000000018 -876.840971179 19 8.736702039689e+02 -4.861863304376e+03 1.701589675744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13209512e+00 -1.14734452e+00 -2.29864111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073158482 -0.059234629 0.039332832 -0.008721588 0.088911799 -0.037053110 -0.010494095 0.023701695 0.001934364 0.071702286 -0.024512221 -0.003603452 0.005996397 -0.009140584 -0.000758121 0.002387777 0.000009704 0.000276515 -0.002350339 -0.012361510 -0.000980033 0.004946040 0.000866603 -0.002959968 -0.007167710 -0.007677425 -0.000952131 0.008512327 -0.001182451 0.000593877 -0.010324773 -0.002257631 -0.000829080 -0.006747344 -0.000783577 0.002550883 -0.006112448 0.009496634 0.000786356 0.002229251 0.016843545 0.002668984 -0.003724879 -0.009798072 -0.000943604 -0.001099879 -0.011053244 -0.001512636 0.007055836 0.009827150 0.000995285 0.011273725 0.006938634 0.000797088 0.013026454 0.013541090 -0.006828318 -0.003778501 -0.012686674 0.004161097 0.005628769 -0.012849907 -0.001073598 -0.000778592 -0.002008767 -0.001518549 0.006446312 0.002040338 0.000335470 -0.006977639 -0.003633049 -0.000769494 -0.003111847 0.001932925 -0.002111391 -0.003105694 0.001304525 0.001758516 0.004877051 -0.005044889 -0.000431301 -0.002582215 0.000393321 0.000015961 0.003959463 -0.002201814 -0.003793535 0.003873494 -0.002747712 0.003446504 0.001641972 0.004132816 0.000422775 0.003721744 0.000529569 0.000091706 -0.004471647 -0.003141363 0.005267472 -0.002571225 0.001845175 0.000682637 0.088911799 0.016865014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.862694701516 -876.862810419685 -0.000115718169 -876.862807614344 0.000002805341 -876.862811845648 -0.000004231303 -876.862882668788 -0.000070823140 -876.862873128201 0.000009540586 -876.862882981641 -0.000009853440 -876.862883288419 -0.000000306778 -876.862883369075 -0.000000080656 -876.862883375395 -0.000000006320 -876.862883375494 -0.000000000099 -876.862883375566 -0.000000000072 -876.862883375569 -0.000000000003 -876.862883376 13 8.726393852814e+02 -4.826877003301e+03 1.684732805779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V 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0.74433 0.54632 0.90782 0.93293 0.79608 0.08669 0.12400 0.25631 1.17418 0.81431 0.72092 0.73430 0.94025 0.87280 0.92354 0.28780 0.15218 0.21422 1.17439 0.81413 0.75054 0.54246 0.90883 0.93074 0.77026 0.01924 0.12020 0.25164 1.17442 0.81415 0.75528 0.54229 0.94012 0.90475 0.75549 0.12412 -0.03958 0.24274 1.17441 0.81387 0.75973 0.56220 0.92511 0.97455 0.70462 -0.00535 0.16012 0.22371 1.17435 0.81407 0.75863 0.50595 0.82410 0.92799 0.84422 0.00492 0.12036 0.24101 0.49181 0.18732 0.51743 0.25486 0.51923 0.25846 0.51784 0.24010 0.50678 0.24508 0.50651 0.24436 0.51451 0.24725 0.50995 0.24579 0.50739 0.26161 0.50737 0.26154 0.51546 0.25649 0.51535 0.25530 0.50876 0.20608 0.51098 0.22512 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.235176 -0.247927 -0.468893 0.091751 0.028376 0.025656 0.191125 0.146936 0.208545 0.428256 0.429823 -0.650527 -0.345950 -0.841060 -0.382916 -0.834505 -0.282442 -0.213784 -0.292963 -0.215605 0.320868 0.227713 0.222312 0.242063 0.248144 0.249131 0.238238 0.244261 0.231003 0.231091 0.228050 0.229348 0.285162 0.263896 0.00000 3.72198507e+00 -1.29436160e+00 -2.19223174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4603 -3.2899 -0.5572 10.0316 -156.2389 -98.2952 -121.2751 2.3452 1.6430 1.7261 -30.9692 26.9745 3.9947 2.3452 1.6430 1.7261 462.4510 -16.3024 -8.0444 47.6746 -47.7751 -23.8250 -15.8939 2.1422 -5.8675 6.8222 -9840.0943 -1753.4464 -158.9803 20.8762 196.2386 -105.0500 -52.7861 103.4370 -68.1233 -1584.0610 -1391.6010 -358.2701 -21.6726 43.5469 -77.0453 0 -876.8628834 5.407E-9 4.317E-5 -23.0248115,20.0548828,2.9699287,1.7436015,1.2214958,1.2833363 C01 [X(C16H14N2O2)] 3.7219851 -1.2943616 -0.2192232 @ 0.000043339 0.000019357 0.000002017 -0.000004190 0.000138489 0.000008244 0.000088880 -0.000025848 0.000023830 -0.000064928 -0.000134543 -0.000007921 0.000055198 0.000004746 -0.000016046 -0.000109732 -0.000004234 0.000043835 -0.000008233 0.000030250 0.000010700 -0.000080030 -0.000047332 -0.000015348 -0.000018284 -0.000039719 -0.000026057 0.000059344 0.000029358 0.000014002 0.000112787 -0.000030543 -0.000024889 -0.000040029 0.000008085 0.000013080 -0.000009973 -0.000024878 0.000010623 -0.000014825 0.000062273 0.000002102 0.000009713 0.000024230 0.000005373 -0.000028079 -0.000050567 0.000001294 -0.000008835 -0.000006207 -0.000004265 -0.000006216 -0.000015325 0.000003959 -0.000040740 0.000106648 0.000006128 0.000182317 -0.000071424 -0.000034626 -0.000020221 0.000021002 -0.000021181 0.000037430 0.000001215 -0.000017582 0.000014442 0.000004969 0.000001507 -0.000004463 -0.000014627 -0.000033255 -0.000005329 -0.000021828 0.000018042 0.000007346 -0.000019771 0.000000089 -0.000008088 0.000004840 0.000001841 0.000011630 0.000015804 0.000008894 -0.000011573 0.000007092 0.000012058 -0.000003639 0.000013973 -0.000016212 0.000001549 -0.000003350 -0.000005728 -0.000006430 -0.000001073 -0.000002999 -0.000004908 -0.000006555 0.000017199 -0.000125230 0.000025490 0.000021293 252.18339999999984 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000261951 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3790.inp" -scrdir="/scratch/" chk=000261951-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261951 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000179 0.000044 0.054982 0.011423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.586678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.6419735452 228 536 228 70 70 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 34 34 34 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 0 252.18339999999984 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292806 0.000000 8.879175 8.414185 0.000000 1.301376 1.298647 7.974088 0.000000 7.311902 6.432612 2.309432 6.229145 0.000000 7.492698 7.043897 1.393624 6.580749 1.442353 0.000000 8.727966 7.681010 2.308327 7.601080 1.474620 2.331504 0.000000 6.089740 5.039327 3.640189 4.935526 1.420385 2.470254 2.670790 0.000000 9.559787 8.771529 1.405364 8.529180 2.339029 2.289196 1.440562 3.747890 0.000000 6.598001 6.556199 2.518685 5.863523 2.525123 1.419378 3.703892 2.928568 3.667370 0.000000 4.870769 4.248350 4.176856 3.838847 2.448666 2.797229 3.895552 1.439298 4.699195 2.492708 0.000000 5.219648 5.191034 3.720451 4.464573 2.828872 2.385490 4.263651 2.495728 4.638153 1.399286 1.436701 0.000000 9.535934 8.200988 3.629536 8.329168 2.680873 3.742724 1.419389 3.488433 2.445748 5.088823 4.882276 5.503980 0.000000 6.332193 4.765723 4.874086 5.059012 2.568067 3.880588 3.263348 1.519484 4.619390 4.447813 2.569037 3.888843 3.468303 0.000000 10.962590 10.113051 2.532958 9.916992 3.696463 3.660958 2.507087 5.073903 1.408720 4.991569 6.096534 6.032404 2.870842 5.766253 0.000000 7.351233 7.691635 3.053418 6.830318 3.908427 2.558724 4.864948 4.443661 4.430395 1.515376 3.895825 2.562729 6.283856 5.963035 5.556372 0.000000 10.933577 9.609865 4.177370 9.735056 3.894713 4.690420 2.448476 4.862354 2.786874 6.100867 6.223002 6.709359 1.411228 4.865469 2.459851 7.115662 0.000000 11.579640 10.475655 3.760094 10.448609 4.290431 4.662442 2.851941 5.513539 2.410971 6.064811 6.735745 6.934213 2.467371 5.848835 1.410282 6.813255 1.420898 0.000000 3.594005 2.795675 5.633389 2.448899 3.782618 4.254340 5.155753 2.499060 6.094988 3.811380 1.457301 2.510627 5.947444 2.922746 7.475252 5.071841 7.341232 8.005907 0.000000 2.339117 2.382755 6.579293 1.451278 4.977674 5.186896 6.406373 3.799924 7.221573 4.414878 2.532663 3.015601 7.279976 4.281265 8.623682 5.395165 8.661904 9.255519 1.369361 0.000000 9.425903 9.158518 1.017677 8.613528 3.289528 2.146773 3.289197 4.560168 2.158246 2.850845 4.913353 4.206411 4.547778 5.857159 2.878325 2.847474 4.916442 4.250824 6.362900 7.183956 0.000000 4.605629 5.043366 4.640602 4.092463 3.924144 3.382272 5.356428 3.478831 5.665920 2.144846 2.187579 1.095430 6.597508 4.755040 7.042850 2.758009 7.803295 7.997203 2.718849 2.683655 4.979656 0.000000 9.218432 7.675319 4.506717 7.962444 3.050479 4.346304 2.199175 3.413922 3.455921 5.572787 4.853042 5.729389 1.092649 2.922017 3.962740 6.900604 2.158887 3.443689 5.694742 7.060984 5.476227 6.794966 0.000000 7.423484 5.789121 4.837191 6.145210 2.678148 4.114423 2.833197 2.177523 4.270700 4.971749 3.485680 4.672569 2.626512 1.095939 5.228964 6.458696 3.964431 5.085429 4.007558 5.371062 5.853284 5.630400 1.897297 0.000000 6.025827 4.333304 5.567411 4.748846 3.308047 4.528219 4.030496 2.182955 5.358519 4.953461 2.886260 4.244529 4.178856 1.105577 6.494985 6.444759 5.537062 6.552056 2.888438 4.150524 6.527101 4.991291 3.559409 1.772560 0.000000 6.052396 4.367267 5.554744 4.778051 3.296326 4.522087 4.007227 2.183451 5.337604 4.957123 2.900987 4.256378 4.146691 1.105790 6.469485 6.449373 5.503021 6.520973 2.915501 4.175437 6.515345 5.008293 3.523676 1.773505 1.779692 0.000000 11.645236 10.951083 2.856927 10.662373 4.523121 4.182005 3.499985 5.936520 2.189623 5.371029 6.823552 6.558729 3.966252 6.757989 1.095416 5.646868 3.457462 2.186133 8.246499 9.317269 2.806568 7.497456 5.058125 6.282912 7.479327 7.455482 0.000000 6.798571 7.453088 4.132602 6.456675 4.694858 3.469993 5.801481 4.962011 5.488908 2.170499 4.113602 2.678280 7.209857 6.453092 6.649062 1.102353 8.122964 7.886285 5.046178 5.082337 3.945837 2.412403 7.739346 7.086244 6.843992 6.854680 6.748058 0.000000 8.059208 8.378513 3.066856 7.538173 4.268538 2.894377 5.042666 4.953735 4.430133 2.183362 4.544736 3.296983 6.439211 6.448532 5.419703 1.107932 7.149833 6.721996 5.752999 6.113513 2.672090 3.530122 7.134129 6.854643 6.845772 7.076029 5.391047 1.780060 0.000000 8.050150 8.376241 3.070666 7.532329 4.270916 2.896963 5.045490 4.955427 4.433475 2.183414 4.543757 3.294612 6.441190 6.451542 5.422652 1.107961 7.151731 6.724312 5.750880 6.106834 2.674766 3.525900 7.135351 6.863990 7.074506 6.847951 5.394066 1.780113 1.787219 0.000000 11.622723 10.143105 5.271441 10.386985 4.826038 5.733972 3.437897 5.635746 3.881878 7.132395 7.044997 7.654898 2.169585 5.381384 3.444800 8.191737 1.095061 2.178704 8.054694 9.404464 6.006399 8.750119 2.471205 4.367810 5.984293 5.947481 4.354347 9.185745 8.232183 8.233598 0.000000 12.674898 11.552727 4.684796 11.541634 5.383459 5.692402 3.947084 6.606188 3.409591 7.076579 7.829945 7.998375 3.452490 6.891738 2.171980 7.724326 2.181818 1.095309 9.100066 10.350694 5.032272 9.051468 4.333599 6.077076 7.576248 7.543752 2.516208 8.813537 7.569503 7.571602 2.501313 0.000000 3.861687 2.366928 6.202742 2.573087 4.107031 4.880759 5.316489 2.694878 6.441939 4.686711 2.199444 3.487911 5.861761 2.495877 7.763619 6.040114 7.272927 8.109788 1.096499 2.079462 7.026681 3.806886 5.413793 3.574931 2.274205 2.311684 8.629394 6.097126 6.685505 6.686303 7.860827 9.188723 0.000000 2.441644 3.295096 6.586683 2.117196 5.318562 5.229214 6.789182 4.340674 7.415945 4.206121 2.929227 2.869758 7.810689 5.092276 8.823661 4.911073 9.149470 9.597731 2.208832 1.089970 7.053994 2.164774 7.723766 6.154439 5.039775 5.059388 9.411166 4.407336 5.642339 5.630839 9.970680 10.685225 3.107666 0.000000 C16H14N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:16,14,17,18,13,15,19,20,12,10,8,11,7,9,5,6,3,4,1,2/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s3s7;s6;s8;s10s11;s7;s8;s9;s10;s13;s15s17;s11;s4s19;s3;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7655548 0.1603194 0.1327836 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= 11026 NPrTT= 57078 LenC2= 9524 LenP2D= 30978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.44D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.437865403931 -876.588350217227 -0.150484813296 -876.793947714763 -0.205597497536 -876.063604003871 0.730343710892 -876.792307326821 -0.728703322950 -876.757579944301 0.034727382520 -876.858654884190 -0.101074939889 -876.861730300960 -0.003075416769 -876.862651788000 -0.000921487041 -876.862750872144 -0.000099084144 -876.862752622801 -0.000001750657 -876.862879076976 -0.000126454175 -876.862878981054 0.000000095923 -876.862879068235 -0.000000087181 -876.862879047782 0.000000020452 -876.862879449243 -0.000000401461 -876.862879459790 -0.000000010547 -876.862879460216 -0.000000000426 -876.862879460236 -0.000000000021 -876.862879460309 -0.000000000072 -876.862879460 20 8.726394548238e+02 -4.826877393031e+03 1.684733085201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789214. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.39D+03 4.12D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 6.18D+02 6.42D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.72D+00 1.98D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.24D-03 4.92D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.26D-07 7.60D-05. 21 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.82D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.90D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.516 -7.731 217.064 0.065 -0.120 83.038 1010.839 -13.879 493.766 0.786 -0.852 129.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2557.800S Thu Mar 8 04:21:17 2018 -18.77516 -18.77438 -14.18670 -14.06521 -9.96624 -9.96354 -9.95099 -9.94238 -9.93726 -9.93715 -9.93262 -9.93158 -9.93128 -9.92513 -9.92378 -9.92249 -9.92179 -9.91831 -9.91587 -9.90624 -1.08085 -0.92511 -0.92398 -0.80351 -0.78686 -0.76276 -0.74293 -0.72065 -0.68880 -0.68243 -0.67234 -0.63947 -0.61216 -0.59430 -0.56850 -0.56041 -0.53193 -0.51051 -0.49279 -0.47959 -0.46786 -0.46305 -0.44378 -0.44353 -0.42784 -0.41522 -0.41166 -0.40737 -0.40503 -0.39559 -0.38987 -0.38322 -0.38189 -0.37928 -0.36508 -0.35206 -0.34065 -0.33610 -0.33055 -0.31588 -0.31502 -0.31047 -0.28138 -0.25999 -0.24340 -0.23445 -0.23396 -0.21470 -0.21282 -0.19769 -0.12472 -0.07503 -0.05779 -0.03839 -0.01820 0.01596 0.02838 0.06338 0.07477 0.08303 0.08742 0.08885 0.09775 0.10646 0.10856 0.11397 0.12039 0.12448 0.13200 0.13668 0.14452 0.15395 0.15695 0.15880 0.16127 0.17338 0.18084 0.18255 0.19315 0.20196 0.21683 0.22156 0.22689 0.23076 0.23500 0.24418 0.25442 0.25766 0.26276 0.26481 0.27065 0.27471 0.28381 0.29411 0.29452 0.30046 0.30689 0.32175 0.32495 0.32588 0.34095 0.34918 0.35128 0.35713 0.35942 0.36117 0.36668 0.37370 0.37657 0.38291 0.38954 0.39338 0.39472 0.40105 0.41357 0.42046 0.42499 0.42696 0.44469 0.45465 0.46516 0.47052 0.48653 0.50176 0.51640 0.51735 0.53657 0.53781 0.55605 0.55629 0.56314 0.56583 0.59280 0.59458 0.59902 0.60334 0.61605 0.62765 0.63494 0.65382 0.67710 0.68160 0.69287 0.71169 0.73550 0.75098 0.75719 0.78328 0.80647 0.81877 0.82919 0.83239 0.86018 0.87620 0.89446 0.92149 0.93355 0.93545 0.94752 0.97103 0.98892 0.99886 1.00544 1.04580 1.05337 1.06129 1.07298 1.07906 1.08789 1.10676 1.13667 1.15097 1.17190 1.18282 1.21032 1.23839 1.25620 1.27180 1.29094 1.31349 1.35514 1.39731 1.40481 1.43358 1.48042 1.49570 1.56420 1.75100 22.26735 22.43844 22.48327 22.54487 22.55886 22.57244 22.61181 22.61448 22.63814 22.64755 22.66949 22.69562 22.72855 22.76326 22.77955 22.82346 31.33018 31.50350 41.47063 41.56689 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.235174 -0.247926 -0.468955 0.091755 0.028452 0.025669 0.191283 0.147011 0.208530 0.428311 0.429757 -0.650663 -0.346016 -0.841099 -0.382921 -0.834501 -0.282448 -0.213806 -0.292991 -0.215597 0.320880 0.227729 0.222317 0.242062 0.248145 0.249131 0.238237 0.244256 0.230999 0.231087 0.228054 0.229357 0.285181 0.263895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.235174 -0.247926 -0.148075 0.091755 0.028452 0.025669 0.191283 0.147011 0.208530 0.428311 0.429757 -0.422933 -0.123699 -0.101761 -0.144684 -0.128159 -0.054394 0.015551 -0.007810 0.048297 0.00000 3.67597066e+00 1.43649144e+00 -1.31776878e-03 4.54516353e+02 -7.73135919e+00 2.17063902e+02 6.49413848e-02 -1.19717353e-01 8.30378645e+01 -77.5410 -5.3984 -0.0004 0.0004 0.0005 5.4741 6.2859 32.2668 51.7549 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 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 -77.5340 32.2627 51.7478 72.7702 97.4489 116.5396 123.7389 139.6181 168.3258 181.5699 214.6764 251.3923 255.6582 281.7727 314.2037 316.6738 354.2150 418.2709 432.2836 435.4057 483.6557 513.6707 520.7027 543.5050 555.1360 590.9172 604.4865 621.1447 640.8367 642.7088 684.5050 700.7409 712.8012 747.7098 755.2637 795.8999 825.3496 840.4948 854.5037 877.0261 882.2966 918.2473 935.0435 944.5515 976.6086 1001.9779 1007.0645 1027.5361 1034.4480 1036.0608 1048.4127 1097.7790 1119.0384 1142.5028 1176.0169 1209.7129 1215.6988 1228.5598 1247.0407 1264.7776 1298.0194 1311.3393 1333.3226 1356.6323 1371.7952 1388.7142 1399.8862 1405.1689 1412.8430 1424.8307 1448.5020 1473.9973 1474.9120 1481.4645 1483.2457 1483.8563 1498.9185 1583.3270 1597.5573 1609.6515 1622.3101 1632.4768 2964.2808 2992.6095 3035.2774 3060.9957 3089.7595 3131.7094 3140.8145 3141.7620 3142.6386 3153.6960 3161.1578 3175.1415 3204.7297 3606.0070 1.2809 7.1338 5.7966 7.6092 2.7833 3.3144 2.8610 1.1639 2.7789 4.2292 8.3549 4.1593 3.3635 4.0853 3.5921 3.9714 4.0486 3.4874 5.5166 3.3021 5.0460 5.4957 1.3034 2.4881 7.2000 3.7213 4.0121 4.1669 7.2139 5.7440 6.6608 4.7399 6.0283 1.5776 2.7603 3.7412 4.9486 1.7523 1.5414 3.6053 1.4940 3.9306 1.4006 5.1670 1.3199 1.2367 1.9215 2.0281 1.8912 1.5699 1.5231 3.2736 2.2522 2.2012 1.1632 4.2477 2.1406 1.7940 1.5476 2.5355 1.5689 1.7336 5.0992 2.7202 3.8381 3.1836 1.2292 1.5142 2.5998 3.6832 3.3780 1.0445 1.2642 1.4295 1.7083 1.5875 2.0874 6.4576 6.1125 6.0724 5.8537 7.3334 1.0391 1.0435 1.0978 1.0974 1.0963 1.0861 1.0875 1.0910 1.0902 1.0927 1.0940 1.0972 1.0940 1.0801 0.0045 0.0044 0.0091 0.0237 0.0156 0.0265 0.0258 0.0134 0.0464 0.0821 0.2269 0.1549 0.1295 0.1911 0.2089 0.2346 0.2993 0.3595 0.6074 0.3688 0.6955 0.8544 0.2082 0.4330 1.3073 0.7656 0.8638 0.9472 1.7455 1.3980 1.8388 1.3713 1.8046 0.5196 0.9277 1.3963 1.9861 0.7293 0.6631 1.6339 0.6852 1.9527 0.7215 2.7161 0.7417 0.7315 1.1482 1.2617 1.1924 0.9929 0.9864 2.3244 1.6617 1.6929 0.9478 3.6624 1.8640 1.5954 1.4180 2.3897 1.5574 1.7564 5.3410 2.9496 4.2555 3.6174 1.4192 1.7615 3.0576 4.4056 4.1759 1.3371 1.6203 1.8485 2.2143 2.0595 2.7632 9.5381 9.1915 9.2700 9.0772 11.5146 5.3794 5.5061 5.9592 6.0582 6.1663 6.2759 6.3205 6.3450 6.3435 6.4031 6.4413 6.5170 6.6200 8.2752 0.1358 0.0640 0.6509 2.0422 0.0255 0.3155 5.4104 1.4395 1.5904 0.5495 0.6950 0.3841 0.0021 2.6984 0.5588 0.9135 9.5350 3.4888 1.3948 2.8067 0.1411 0.6587 55.5427 37.1901 14.3596 7.3280 3.6805 0.9808 7.4527 4.4218 0.1022 6.9075 7.5938 71.5746 26.7901 3.7744 0.2965 31.5595 1.3186 2.6359 10.5857 3.4560 1.1621 27.7378 0.4494 39.8591 12.8353 7.0240 1.1183 0.6129 7.4404 23.9517 18.7907 26.3104 15.6586 935.6387 176.2423 57.0416 5.6138 21.9189 4.3339 23.2866 3.4461 91.2464 129.8079 19.4726 17.3951 24.4202 0.0035 33.0690 22.9312 15.8205 13.5353 51.1998 8.2097 79.8098 23.6862 42.2025 450.3478 62.7266 81.7372 11.8694 39.2442 11.5113 20.6652 10.4603 10.2677 0.9114 0.1364 8.3182 9.4543 16.9166 20.2420 29.0278 11.6109 76.5754 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.01 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.01 0.69 -0.44 0.09 -0.15 0.47 -0.10 -0.13 0.00 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