Gaussian 09 GINC-KIMIK2068 CBGUSER 000053122 EM64L-G09RevD.01 18-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 234.1466999999999 0 1 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18707.inp" -scrdir="/scratch/" chk=000053122.chk nprocshared=4 mem=3GB #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 000053122 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 10 6 6 7 8 9 10 13 31 16 10 19 20 11 21 22 12 23 24 25 26 27 28 29 30 14 15 17 32 18 33 17 18 34 35 1.2269 1.2548 1.2548 1.4624 1.4625 1.4624 1.3933 1.4153 1.0176 1.4199 1.519 1.0971 1.0953 1.5148 1.0974 1.0947 1.5147 1.098 1.0943 1.0955 1.0943 1.096 1.0954 1.0944 1.0962 1.3849 1.385 1.3948 1.0864 1.3947 1.0799 1.3949 1.3949 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 13 2 2 3 4 4 4 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 5 8 8 8 25 25 26 9 9 9 28 28 29 5 5 14 13 13 17 13 13 18 6 6 17 14 14 16 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 31 31 3 16 16 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 110.4508 110.4613 110.4614 127.5961 117.6749 114.7272 122.0319 118.984 118.9841 109.4315 111.1485 112.1463 111.0251 104.5475 108.3637 111.4923 111.9095 110.7985 109.7599 105.1409 107.4485 111.4918 111.3682 111.8682 109.0797 106.104 106.6689 127.162 122.6119 110.2254 111.7902 112.522 109.6374 108.888 107.2608 106.4732 111.8677 112.6769 109.4921 109.115 107.1444 106.2465 119.2857 119.2874 121.4269 119.2845 121.2871 119.4283 119.2916 125.1264 115.582 119.9995 120.0069 119.9935 120.004 117.9706 122.0253 119.9994 118.0596 121.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 31 31 10 10 31 31 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 6 6 18 18 6 6 17 17 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 10 19 20 10 19 20 11 21 22 11 21 22 12 23 24 12 23 24 1 7 1 7 14 15 14 15 17 18 17 18 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 177.4968 -59.5204 61.9562 -59.9997 62.9832 -175.5402 -60.0016 63.3649 -176.7352 177.4949 -59.1386 60.7613 -179.9964 -57.9033 61.3668 -57.4991 64.594 -176.1359 -0.3026 179.9959 -179.7797 0.5188 -179.998 0.009 -0.5078 179.4992 0.0014 -179.959 179.9819 0.0215 -29.9945 149.7231 -153.0506 26.667 90.3056 -89.9768 -48.5024 74.3983 -167.3142 -173.083 -50.1824 68.1052 71.6225 -165.4768 -47.1893 -48.1505 75.2242 -166.7711 -171.5545 -48.1798 69.8248 73.8776 -162.7477 -44.743 -179.9943 0.0027 -0.0015 179.9955 179.9978 -0.0277 0.005 179.9795 0.0018 -179.9928 -179.9952 0.0102 -0.0088 179.9905 -179.9857 0.0136 -179.966 0.0284 -0.0056 179.9888 179.9696 -0.0297 0.0092 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8513 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00091 0.00480 0.00648 0.00688 0.00929 0.01162 0.01428 0.01612 0.01788 0.01938 0.01977 0.02033 0.02153 0.02157 0.02158 0.02187 0.02200 0.02233 0.02250 0.03831 0.04399 0.04743 0.04927 0.05532 0.05571 0.05619 0.05646 0.05773 0.05837 0.06358 0.09535 0.09588 0.10054 0.10203 0.12952 0.13112 0.13245 0.14823 0.15807 0.15974 0.15995 0.16001 0.16003 0.16007 0.16028 0.16085 0.16095 0.16365 0.18725 0.19785 0.21973 0.22524 0.22875 0.23146 0.23594 0.24115 0.24493 0.24827 0.25005 0.25011 0.25343 0.26119 0.30152 0.31024 0.31485 0.33495 0.33820 0.33965 0.34114 0.34149 0.34197 0.34213 0.34258 0.34319 0.34352 0.34497 0.34921 0.35151 0.35177 0.35255 0.35731 0.36319 0.37601 0.38115 0.39288 0.41557 0.42597 0.43398 0.44816 0.45568 0.46442 0.46596 0.47713 0.48886 0.57769 0.78568 0.81478 0.90448 RFO step: Lambda=-6.38826038D-09. 1 2 0.00104441 0.00000058 0.00000039 0.00000012 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 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 2.37665 2.44644 2.44387 2.75662 2.80654 2.81134 2.66232 2.67164 1.93619 2.78750 2.92303 2.13160 2.09309 2.91227 2.11895 2.08585 2.90989 2.11702 2.08764 2.08498 2.08950 2.08927 2.08412 2.08812 2.08948 2.69501 2.69350 2.64858 2.07301 2.65523 2.06107 2.67178 2.66976 2.06508 2.06586 1.97778 1.98177 1.99240 2.24960 2.01538 2.01819 2.16154 2.05972 2.06192 1.97988 1.97822 1.89738 1.89139 1.85848 1.85030 1.97932 1.94706 1.87000 1.91622 1.88977 1.85583 1.96952 1.94160 1.87622 1.92172 1.88255 1.86783 2.15500 2.17515 1.95266 1.91985 1.96657 1.92163 1.88591 1.89833 1.86963 1.91231 1.96279 1.92208 1.89115 1.89919 1.87489 2.04878 2.14608 2.08832 2.10717 2.09138 2.08463 2.08750 2.08271 2.11297 2.07874 2.08591 2.11854 2.07363 2.12519 2.08436 2.09120 2.11128 2.08070 2.80109 -1.31546 0.73719 -1.17177 0.99486 3.04752 -1.23105 0.94350 2.96796 2.74699 -1.36165 0.66281 2.71026 -1.40290 0.63673 -1.26970 0.90033 2.93996 -0.05897 3.05452 3.08645 -0.08324 -3.12471 0.01691 0.01305 -3.12852 0.00100 -3.14078 -3.14078 0.00063 -0.38571 2.78437 -2.59879 0.57128 1.70055 -1.41256 -0.95893 1.14650 -3.05074 3.13313 -1.04463 1.04132 1.11391 -3.06386 -0.97790 -0.98897 1.11534 -3.07740 3.11332 -1.06555 1.02490 1.08087 -3.09801 -1.00755 3.14135 0.00113 -0.00027 -3.14049 -3.14014 0.00413 0.00148 -3.13744 -0.00077 -3.14147 3.13946 -0.00125 -0.00164 3.14115 3.13723 -0.00316 -3.14117 -0.00044 0.00062 3.14134 -3.14080 -0.00039 0.00060 3.14101 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00004 -0.00004 -0.00007 -0.00012 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00024 0.00012 0.00014 -0.00002 0.00001 0.00001 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0.00006 -0.00002 -0.00003 -0.00005 -0.00002 0.00000 0.00005 0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00092 -0.00104 -0.00096 -0.00029 -0.00040 -0.00032 0.00062 0.00067 0.00067 0.00000 0.00005 0.00005 -0.00077 -0.00080 -0.00077 -0.00006 -0.00009 -0.00007 -0.00046 -0.00042 -0.00010 -0.00006 0.00096 0.00107 0.00060 0.00070 0.00008 0.00008 0.00003 0.00004 0.00037 0.00032 0.00042 0.00038 0.00040 0.00035 0.00052 0.00057 0.00056 0.00042 0.00047 0.00047 0.00049 0.00055 0.00054 -0.00055 -0.00059 -0.00059 -0.00057 -0.00062 -0.00061 -0.00051 -0.00056 -0.00056 0.00017 0.00021 0.00007 0.00011 -0.00013 -0.00025 -0.00003 -0.00015 -0.00005 0.00001 -0.00009 -0.00003 -0.00003 0.00000 0.00009 0.00012 0.00000 -0.00006 -0.00001 -0.00007 0.00005 0.00001 0.00005 0.00002 2.37664 2.44645 2.44389 2.75655 2.80646 2.81122 2.66233 2.67163 1.93619 2.78750 2.92308 2.13156 2.09307 2.91228 2.11894 2.08587 2.90992 2.11701 2.08765 2.08498 2.08950 2.08926 2.08412 2.08811 2.08947 2.69502 2.69350 2.64858 2.07301 2.65522 2.06107 2.67178 2.66976 2.06507 2.06585 1.97808 1.98188 1.99256 2.24959 2.01539 2.01820 2.16151 2.05974 2.06193 1.97983 1.97825 1.89741 1.89132 1.85852 1.85033 1.97936 1.94713 1.86999 1.91619 1.88972 1.85580 1.96952 1.94164 1.87625 1.92166 1.88254 1.86781 2.15499 2.17517 1.95265 1.91983 1.96661 1.92158 1.88594 1.89832 1.86962 1.91232 1.96271 1.92207 1.89114 1.89922 1.87494 2.04879 2.14607 2.08832 2.10718 2.09137 2.08464 2.08750 2.08267 2.11301 2.07873 2.08590 2.11856 2.07362 2.12521 2.08435 2.09120 2.11130 2.08069 2.80017 -1.31650 0.73623 -1.17205 0.99447 3.04719 -1.23043 0.94416 2.96862 2.74699 -1.36160 0.66286 2.70949 -1.40370 0.63596 -1.26976 0.90024 2.93989 -0.05944 3.05410 3.08635 -0.08329 -3.12375 0.01798 0.01365 -3.12782 0.00107 -3.14070 -3.14075 0.00067 -0.38534 2.78469 -2.59837 0.57166 1.70095 -1.41220 -0.95841 1.14707 -3.05017 3.13355 -1.04416 1.04179 1.11440 -3.06331 -0.97737 -0.98952 1.11475 -3.07798 3.11275 -1.06617 1.02429 1.08035 -3.09857 -1.00811 3.14152 0.00134 -0.00020 -3.14038 -3.14027 0.00388 0.00146 -3.13758 -0.00082 -3.14147 3.13937 -0.00128 -0.00168 3.14115 3.13732 -0.00304 -3.14117 -0.00050 0.00061 3.14127 -3.14076 -0.00038 0.00065 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.004476 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.185995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 10 6 6 7 8 9 10 13 31 16 10 19 20 11 21 22 12 23 24 25 26 27 28 29 30 14 15 17 32 18 33 17 18 34 35 1.2577 1.2946 1.2932 1.4587 1.4852 1.4877 1.4088 1.4138 1.0246 1.4751 1.5468 1.128 1.1076 1.5411 1.1213 1.1038 1.5398 1.1203 1.1047 1.1033 1.1057 1.1056 1.1029 1.105 1.1057 1.4261 1.4253 1.4016 1.097 1.4051 1.0907 1.4138 1.4128 1.0928 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 10 13 2 2 3 4 4 4 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 1 1 5 8 8 8 25 25 26 9 9 9 28 28 29 5 5 14 13 13 17 13 13 18 6 6 17 14 14 16 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 13 31 31 3 16 16 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 7 7 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 113.3184 113.5468 114.156 128.8929 115.473 115.6338 123.8473 118.0134 118.1392 113.439 113.3438 108.7122 108.3686 106.4832 106.0144 113.4065 111.5585 107.1432 109.7912 108.2758 106.331 112.8449 111.2452 107.4997 110.1062 107.8624 107.0187 123.4726 124.6268 111.8793 109.9994 112.6762 110.1011 108.0549 108.7664 107.1217 109.5672 112.4598 110.1273 108.3547 108.8156 107.4232 117.3865 122.9614 119.6521 120.732 119.8273 119.4406 119.6048 119.3306 121.0644 119.1028 119.5137 121.3835 118.8104 121.7645 119.4251 119.8171 120.9677 119.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 31 31 10 10 31 31 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 6 6 18 18 6 6 17 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 10 19 20 10 19 20 11 21 22 11 21 22 12 23 24 12 23 24 1 7 1 7 14 15 14 15 17 18 17 18 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 160.4907 -75.3704 42.238 -67.1373 57.0015 174.6099 -70.5339 54.0583 170.0515 157.391 -78.0168 37.9764 155.2863 -80.3801 36.4819 -72.7484 51.5852 168.4472 -3.3788 175.0114 176.8406 -4.7692 -179.0327 0.9689 0.7476 -179.2509 0.0571 -179.9536 -179.9532 0.0361 -22.0993 159.5325 -148.8998 32.7321 97.4345 -80.9336 -54.9424 65.6894 -174.7943 179.5153 -59.853 59.6634 63.8221 -175.5461 -56.0297 -56.664 63.9042 -176.3218 178.3803 -61.0515 58.7226 61.9291 -177.5026 -57.7286 179.986 0.0647 -0.0155 -179.9368 -179.9165 0.2365 0.0851 -179.7619 -0.044 -179.993 179.8776 -0.0713 -0.094 179.9748 179.7502 -0.1809 -179.9756 -0.0255 0.0353 179.9854 -179.9548 -0.0224 0.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.542838 0.000000 6.844810 2.195245 0.000000 2.759140 9.751316 9.374462 0.000000 2.347767 6.309144 6.309237 3.593293 0.000000 6.545289 1.254802 1.254754 8.905025 5.604956 0.000000 2.412792 8.690338 8.524539 1.462423 2.389992 7.931444 0.000000 4.184214 11.017366 10.764199 1.462458 4.746547 10.233548 2.402504 0.000000 3.020965 9.571525 9.149787 1.462386 3.831448 8.719352 2.402597 2.402628 0.000000 1.226927 7.398164 7.063088 2.433941 1.393320 6.548728 1.518997 3.741109 2.848130 0.000000 4.714881 11.497088 11.276035 2.461000 5.222412 10.730851 2.885434 1.514759 3.757163 4.256594 0.000000 4.132070 10.851113 10.264490 2.460878 5.309973 9.944766 3.757571 2.860448 1.514690 4.236805 4.244631 0.000000 3.001363 4.921613 4.921701 4.872917 1.415279 4.189678 3.771566 6.111865 4.923470 2.520016 6.598006 6.333921 0.000000 4.368651 4.121676 4.721463 5.981155 2.416303 3.714142 4.769441 7.096685 6.003147 3.742284 7.547525 7.451006 1.384903 0.000000 2.834078 4.721363 4.121704 5.276532 2.416405 3.714070 4.427815 6.655359 5.229677 2.944696 7.171011 6.472016 1.384998 2.415863 0.000000 5.238455 2.305950 2.305910 7.519169 4.185040 1.419916 6.517343 8.829459 7.385188 5.154676 9.324545 8.662637 2.769761 2.416001 2.415856 0.000000 5.323520 2.727619 3.569802 7.229116 3.690779 2.437721 6.078351 8.413250 7.160219 4.915209 8.876907 8.548464 2.398582 1.394810 2.789538 1.394891 0.000000 4.157668 3.569900 2.727749 6.657842 3.690831 2.437806 5.814094 8.044412 6.525328 4.338824 8.558994 7.710056 2.398670 2.789686 1.394715 1.394884 2.415937 0.000000 3.260102 8.660635 8.746567 2.121307 2.469364 8.027612 1.097076 2.667481 2.695329 2.169493 3.264558 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2.495006 5.971287 8.287440 7.115353 4.476562 8.604909 7.975968 2.446348 2.825086 1.405089 1.412777 2.464810 0.000000 3.310973 8.787559 8.929851 2.168943 2.528285 8.178153 1.127994 2.904681 2.764833 2.182804 3.766347 4.266378 3.922201 4.653308 4.925390 6.709218 6.040016 6.249940 0.000000 3.019575 9.050269 8.995325 2.095576 2.844820 8.347531 1.107617 2.571283 3.407322 2.142811 2.658960 4.593456 4.155807 5.058420 4.939333 6.892004 6.381709 6.285362 1.785650 0.000000 4.928910 11.442932 11.431957 2.164908 5.074462 10.771351 2.713992 1.121298 2.936363 4.230300 2.191466 3.833744 6.484654 7.321633 7.290181 9.296302 8.705786 8.678857 2.716731 2.805636 0.000000 4.858337 12.125850 11.788139 2.095336 5.772151 11.301812 3.375294 1.103787 2.559484 4.599653 2.158756 2.691414 7.102719 8.171634 7.606426 9.848474 9.490270 9.007959 3.800345 3.627199 1.780922 0.000000 4.198999 10.633308 10.444871 2.162430 4.622167 9.887143 2.923089 2.724924 1.120279 3.763956 4.235241 2.193668 5.842153 6.777921 6.442004 8.468507 8.046771 7.765309 2.798001 3.847184 2.743126 2.734300 0.000000 2.689032 9.279911 8.859610 2.102872 3.548557 8.420053 2.530890 3.411377 1.104731 2.584706 4.621521 2.152936 4.559304 5.681759 4.893061 7.036226 6.832647 6.190606 2.786023 3.598481 3.813373 3.624204 1.788829 0.000000 4.447320 11.634562 11.154799 2.757070 5.580798 10.755217 3.471910 2.180686 4.000627 4.382386 1.103322 4.201715 6.764541 7.898369 7.099493 9.352636 9.125568 8.442636 4.346764 3.079933 3.107590 2.518541 4.635452 4.708772 0.000000 4.607077 10.998316 10.857453 2.879880 4.938606 10.275677 2.912833 2.216190 4.325627 4.078312 1.105714 5.072916 6.194768 7.093369 6.842731 8.849550 8.384616 8.172398 3.514539 2.112750 2.565442 3.102258 4.709367 4.940963 1.787771 0.000000 5.791874 12.650619 12.429377 3.472670 6.424129 11.891044 4.112212 2.183686 4.632088 5.407989 1.105593 4.980982 7.738330 8.692851 8.328273 10.449955 10.011698 9.696429 4.618246 3.634746 2.525465 2.469950 4.871398 5.524836 1.795694 1.778971 0.000000 3.587578 11.031352 10.205540 2.752775 5.426284 10.007482 3.941166 3.536636 2.173703 4.106210 4.391507 1.102870 6.361180 7.675546 6.311843 8.687245 8.745102 7.575531 4.646537 4.647142 4.415922 3.174946 3.104206 2.492181 4.005599 5.107821 5.140019 0.000000 4.863775 12.249648 11.652542 2.853101 6.247308 11.321954 4.271942 2.934249 2.211833 4.992132 4.032590 1.104987 7.396034 8.586111 7.624168 9.937598 9.787039 8.954949 4.727611 4.914097 3.596195 2.128105 2.572633 3.096407 3.952692 4.946179 4.472879 1.790202 0.000000 4.637940 11.496591 10.834117 3.469557 5.996587 10.559195 4.596672 4.146308 2.182998 4.890075 5.396303 1.105706 6.945704 8.112635 7.049326 9.251295 9.194278 8.270843 4.918145 5.505019 4.677122 3.637590 2.522996 2.474194 5.306138 6.132971 6.018833 1.795971 1.781925 0.000000 3.218950 6.701206 7.041506 3.870195 1.024590 6.176813 2.480884 4.861085 4.372870 2.067909 5.389535 5.803744 2.074090 2.536315 3.379778 4.728258 3.935192 4.520355 2.147057 2.778711 4.802809 5.793659 4.595073 3.885923 5.771292 4.853252 6.335615 5.932569 6.492670 6.340854 0.000000 4.901331 4.829241 5.769926 6.148905 2.639613 4.651270 4.770390 7.153004 6.515469 4.045001 7.597053 7.908618 2.189417 1.096990 3.458844 3.419041 2.163151 3.922071 4.378003 4.944447 7.030485 8.089694 6.680634 5.848853 7.948104 6.940313 8.522717 7.985152 8.686724 8.310837 2.298406 0.000000 2.191250 5.786996 4.855195 5.029385 2.738931 4.670802 4.318936 6.413324 5.244119 2.779026 6.742051 5.964881 2.178111 3.449665 1.090672 3.434589 3.938284 2.178388 4.866769 4.719500 6.964865 7.040993 6.055349 4.401596 6.474842 6.474705 7.847278 5.473452 6.912810 6.360991 3.746426 4.354946 0.000000 6.433684 2.427071 3.973747 8.314856 4.609209 2.689365 7.003542 9.452346 8.575204 5.945602 9.829748 9.825833 3.458958 2.184302 3.940175 2.170542 1.092791 3.445798 6.767005 7.182837 9.446045 10.350690 8.850163 7.742712 10.026658 9.164840 10.809267 9.750060 10.718168 10.123039 4.643820 2.516178 5.030805 0.000000 4.721613 3.978187 2.438657 7.535965 4.666535 2.693268 6.710769 8.916173 7.667046 5.175402 9.194871 8.358668 3.446152 3.917935 2.179480 2.167649 3.444863 1.093205 7.096568 7.034712 9.405215 9.566292 8.399182 6.729650 8.916493 8.824484 10.294846 7.846085 9.355461 8.612504 5.502932 5.014912 2.530393 4.331231 0.000000 1.2448201 0.1288072 0.1239207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8404 LenP2D= 26897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -855.705752488679 -855.768431802076 -0.062679313397 -853.363815190726 2.404616611349 -856.007611344400 -2.643796153673 -856.113405615666 -0.105794271267 -855.856428829453 0.256976786213 -856.182079108406 -0.325650278953 -856.205511238716 -0.023432130311 -856.208563991321 -0.003052752605 -856.210046766596 -0.001482775275 -856.210069515541 -0.000022748945 -856.210142656707 -0.000073141166 -856.210128853414 0.000013803293 -856.210144896685 -0.000016043271 -856.210145447987 -0.000000551302 -856.210145554927 -0.000000106940 -856.210145639049 -0.000000084121 -856.210145649123 -0.000000010074 -856.210145649954 -0.000000000831 -856.210145650006 -0.000000000052 -856.210145650048 -0.000000000042 -856.210145650 21 8.535481614168e+02 -4.548052379342e+03 1.563412686549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61548991e+00 -1.64166758e+00 -1.05975571e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012294295 0.034065619 0.024400835 -0.029268625 -0.036321539 -0.026820858 -0.009474014 0.044013923 0.027462184 -0.001447811 -0.004310988 0.003172147 -0.019451580 -0.001371588 -0.001300896 0.000771478 -0.000229103 0.000003238 0.002121597 0.011883642 0.011150003 0.009892580 0.000249158 0.016200237 -0.000044175 0.015046081 0.000452163 0.009829321 -0.032792911 -0.023881425 0.006679216 -0.011652262 0.004013344 0.006267176 0.010542630 -0.007847540 0.042641915 -0.001331114 0.005527456 -0.015879451 -0.010396139 -0.008484053 -0.021768793 0.025571527 0.014051310 0.018159341 -0.003482140 -0.000174635 0.000491244 -0.017354450 -0.011328116 0.004790417 0.009619344 0.006531267 -0.002853651 -0.010583739 -0.012863846 0.007316860 -0.004702609 0.003995914 0.000987662 -0.006488350 -0.014296988 -0.000923551 0.007879828 -0.003210544 -0.001212958 -0.007663780 -0.014236612 -0.006407710 -0.002503973 0.005925195 -0.002373084 0.003795731 0.003819199 -0.003530546 -0.006376462 0.001808097 0.006224047 -0.002563589 -0.000216082 0.000330835 0.000001911 0.005784206 0.006229338 -0.001276685 -0.001171185 -0.001968165 0.005167638 -0.003739876 0.005461704 -0.002451980 -0.002488356 0.002553332 -0.004992560 -0.002904276 0.011553691 -0.001978084 0.000184671 -0.007076532 0.001083514 -0.000094541 -0.006326811 0.001903499 0.000578366 0.044013923 0.012782690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.234760820066 -856.234774156471 -0.000013336406 -856.234774158378 -0.000000001907 -856.234774183805 -0.000000025427 -856.234774194453 -0.000000010648 -856.234774196427 -0.000000001974 -856.234774196446 -0.000000000019 -856.234774196475 -0.000000000030 -856.234774196486 -0.000000000010 -856.234774196 9 8.521973572631e+02 -4.488197826015e+03 1.534425790244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85915 0.97670 0.85978 1.32866 1.03017 1.01747 0.43273 0.25184 0.31982 1.13276 0.85884 0.99031 0.92985 1.17661 1.05689 1.05328 0.35175 0.31839 0.35040 1.13276 0.85883 0.99085 0.92987 1.33511 0.95218 0.99893 0.43536 0.26013 0.31956 1.15935 0.83096 0.82771 0.74548 0.88985 0.97743 1.15508 0.04123 0.12503 0.33435 1.15915 0.83108 0.82386 0.75845 0.96975 1.04531 1.10246 0.10916 0.27407 0.38011 1.15966 0.83047 0.89413 0.64698 1.00287 0.94959 0.95648 0.17171 0.13668 0.23093 1.17428 0.81413 0.72651 0.68743 0.83468 0.88544 0.93357 0.07181 0.16510 0.19729 1.17434 0.81426 0.73316 0.61295 0.82520 0.90252 0.89744 0.10431 0.12397 0.11726 1.17435 0.81425 0.73332 0.62403 0.93969 0.83835 0.84495 0.15997 0.06032 0.12421 1.17459 0.81401 0.79162 0.27268 0.88238 0.82103 0.75932 0.09148 0.07394 0.12901 1.17425 0.81435 0.72654 0.68062 0.91438 0.91606 0.87608 0.21782 0.21493 0.14575 1.17425 0.81435 0.72720 0.67934 0.90324 0.87731 0.92671 0.19171 0.15608 0.22797 1.17443 0.81407 0.77060 0.31290 0.82330 0.89897 0.83750 -0.10274 -0.09522 0.05788 1.17433 0.81410 0.74607 0.56521 0.91519 0.88072 0.83506 0.10006 0.17267 0.22101 1.17434 0.81407 0.75142 0.56666 0.94150 0.87230 0.81365 0.05450 0.13827 0.18713 1.17437 0.81403 0.76640 0.35846 0.78037 0.91729 0.88472 -0.07583 -0.08924 0.07773 1.17439 0.81406 0.75630 0.55337 0.94250 0.86992 0.80126 0.11543 0.14047 0.17725 1.17439 0.81401 0.75552 0.57678 0.92225 0.88409 0.80434 0.08206 0.16026 0.19006 0.50822 0.30186 0.50948 0.23833 0.51247 0.30931 0.51722 0.27191 0.51244 0.30496 0.51695 0.26032 0.50775 0.25093 0.51342 0.28527 0.50897 0.27612 0.50750 0.24476 0.51285 0.28401 0.50921 0.28066 0.49531 0.19711 0.51398 0.25428 0.50342 0.17995 0.50649 0.20594 0.50617 0.20651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.208840 -0.219084 -0.213579 -0.086481 -0.453402 0.020501 -0.490239 -0.305409 -0.313438 0.189930 -0.680792 -0.678168 0.508320 -0.424407 -0.313844 0.391704 -0.344941 -0.363765 0.189912 0.252190 0.178222 0.210877 0.182608 0.222738 0.241320 0.201316 0.214906 0.247738 0.203139 0.210125 0.307579 0.231744 0.316628 0.287565 0.287328 0.00000 2.79916846e+00 -1.52867716e+00 -1.21475627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1148 -3.8855 -3.0876 8.6747 -139.9718 -102.6072 -107.0954 -1.6248 -1.2211 0.8492 -23.4137 13.9510 9.4627 -1.6248 -1.2211 0.8492 298.7110 -1.9595 6.9450 -15.9103 -26.0620 -28.8031 -21.8665 -1.7730 -7.2946 -4.9940 -11266.8312 -866.7333 -482.5772 -20.9464 265.4832 -51.8773 17.2090 164.2234 8.4071 -1784.9928 -1715.2397 -210.7707 -67.6121 64.6148 -10.5408 0 -856.2347742 6.159E-9 5.268E-6 -17.4075148,10.3722097,7.035305,-1.2080169,-0.9078382,0.6313655 C01[X(C12H17N3O3)] 2.7991685 -1.5286772 -1.2147563 @ -0.000006541 -0.000003335 -0.000001514 -0.000003822 0.000001362 0.000004862 -0.000005643 0.000000420 0.000006525 0.000003409 -0.000011192 -0.000021226 -0.000007131 0.000005665 -0.000010245 0.000012674 -0.000000787 -0.000010954 -0.000002247 0.000000571 0.000007678 -0.000002948 0.000001708 0.000005244 -0.000005373 -0.000011673 -0.000003056 0.000011786 0.000002370 0.000007550 -0.000005374 -0.000005105 -0.000007407 0.000005609 0.000011037 0.000004373 0.000004408 -0.000006400 0.000009205 -0.000004740 0.000000150 0.000001932 -0.000005163 0.000005771 -0.000005408 -0.000000796 0.000000426 0.000004584 0.000000671 -0.000001856 -0.000006289 0.000002492 -0.000002056 0.000002782 0.000000902 0.000006719 0.000002281 0.000000611 0.000001343 -0.000004301 -0.000001858 0.000002854 0.000000034 0.000004967 -0.000000464 0.000001862 0.000001899 0.000009287 0.000004474 0.000001282 0.000001924 0.000004257 0.000000398 -0.000002830 -0.000000814 0.000005409 -0.000004688 -0.000003313 -0.000001010 0.000002812 -0.000001615 -0.000001094 0.000000272 0.000000641 -0.000005354 -0.000004342 0.000004261 -0.000000700 -0.000002483 0.000005320 0.000000095 0.000005396 -0.000007167 0.000001295 0.000001021 0.000000281 0.000002806 -0.000004897 0.000003080 -0.000000407 0.000003886 0.000000774 -0.000000511 -0.000002888 0.000001306 234.1466999999999 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000053122 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15598.inp" -scrdir="/scratch/" chk=000053122-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 000053122 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000017 0.092812 0.024356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.062349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.3399123583 214 500 214 67 67 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.692916 0.000000 7.014090 2.283304 0.000000 2.893238 10.036282 9.713186 0.000000 2.349691 6.396587 6.424302 3.716501 0.000000 6.693710 1.294598 1.293239 9.207682 5.699064 0.000000 2.486999 8.841782 8.727738 1.458742 2.449813 8.102342 0.000000 4.274986 11.292402 11.066924 1.485155 4.906578 10.516036 2.459421 0.000000 3.273695 10.215475 9.833741 1.487694 4.174665 9.371718 2.464775 2.495444 0.000000 1.257671 7.551087 7.252127 2.513081 1.408837 6.711325 1.546802 3.822123 3.080609 0.000000 4.691672 11.614742 11.344247 2.529653 5.392997 10.826359 3.112314 1.541107 3.835443 4.330272 0.000000 4.020362 11.275472 10.639656 2.522527 5.464195 10.331994 3.790718 3.156458 1.539848 4.236103 4.321614 0.000000 2.991259 5.026841 5.027458 5.017741 1.413769 4.286822 3.830369 6.270925 5.349679 2.546506 6.686301 6.519172 0.000000 4.394365 4.173213 4.799391 6.132562 2.426420 3.769969 4.825976 7.280277 6.454948 3.782950 7.695798 7.731661 1.426140 0.000000 2.909761 4.813609 4.187153 5.529694 2.494606 3.783994 4.583928 6.883275 5.767541 3.075487 7.234291 6.676849 1.425338 2.465112 0.000000 5.321805 2.376065 2.376484 7.754077 4.224149 1.475083 6.630239 9.050929 7.956697 5.256219 9.386997 8.972006 2.811740 2.423483 2.438095 0.000000 5.390962 2.772331 3.651260 7.423813 3.721700 2.490691 6.161299 8.620643 7.684050 4.992886 8.997166 8.878225 2.457881 1.401570 2.847738 1.413844 0.000000 4.263817 3.653981 2.782398 6.932781 3.760613 2.495006 5.971288 8.287440 7.115353 4.476562 8.604909 7.975969 2.446348 2.825087 1.405089 1.412777 2.464810 0.000000 3.310973 8.787559 8.929851 2.168943 2.528286 8.178154 1.127994 2.904680 2.764833 2.182804 3.766347 4.266379 3.922201 4.653309 4.925390 6.709218 6.040016 6.249940 0.000000 3.019575 9.050269 8.995325 2.095576 2.844821 8.347531 1.107618 2.571282 3.407322 2.142811 2.658960 4.593456 4.155807 5.058421 4.939333 6.892004 6.381709 6.285363 1.785650 0.000000 4.928910 11.442933 11.431958 2.164908 5.074463 10.771352 2.713992 1.121297 2.936364 4.230301 2.191466 3.833744 6.484655 7.321634 7.290181 9.296302 8.705786 8.678858 2.716731 2.805636 0.000000 4.858337 12.125850 11.788139 2.095336 5.772150 11.301812 3.375293 1.103787 2.559484 4.599653 2.158755 2.691414 7.102718 8.171634 7.606426 9.848474 9.490269 9.007959 3.800344 3.627198 1.780922 0.000000 4.198999 10.633308 10.444871 2.162430 4.622167 9.887144 2.923089 2.724923 1.120280 3.763956 4.235240 2.193668 5.842153 6.777922 6.442004 8.468507 8.046771 7.765310 2.798001 3.847184 2.743126 2.734300 0.000000 2.689033 9.279911 8.859611 2.102872 3.548557 8.420053 2.530890 3.411377 1.104730 2.584706 4.621521 2.152937 4.559304 5.681759 4.893061 7.036226 6.832647 6.190607 2.786022 3.598481 3.813373 3.624204 1.788829 0.000000 4.447320 11.634563 11.154800 2.757071 5.580799 10.755218 3.471911 2.180687 4.000627 4.382387 1.103322 4.201716 6.764541 7.898369 7.099493 9.352636 9.125568 8.442637 4.346764 3.079932 3.107590 2.518541 4.635452 4.708773 0.000000 4.607076 10.998315 10.857453 2.879880 4.938606 10.275677 2.912833 2.216190 4.325627 4.078312 1.105715 5.072916 6.194767 7.093369 6.842730 8.849550 8.384615 8.172398 3.514539 2.112749 2.565442 3.102258 4.709367 4.940962 1.787771 0.000000 5.791874 12.650618 12.429377 3.472670 6.424129 11.891044 4.112212 2.183686 4.632087 5.407989 1.105593 4.980981 7.738330 8.692852 8.328273 10.449955 10.011697 9.696429 4.618245 3.634745 2.525464 2.469949 4.871398 5.524836 1.795693 1.778971 0.000000 3.587578 11.031352 10.205541 2.752776 5.426285 10.007483 3.941167 3.536637 2.173703 4.106210 4.391507 1.102871 6.361180 7.675546 6.311844 8.687245 8.745102 7.575531 4.646538 4.647142 4.415923 3.174947 3.104206 2.492181 4.005599 5.107822 5.140020 0.000000 4.863775 12.249648 11.652542 2.853102 6.247309 11.321954 4.271942 2.934250 2.211833 4.992132 4.032590 1.104986 7.396034 8.586112 7.624168 9.937598 9.787038 8.954950 4.727611 4.914097 3.596195 2.128105 2.572633 3.096407 3.952693 4.946180 4.472879 1.790203 0.000000 4.637940 11.496591 10.834117 3.469558 5.996587 10.559195 4.596672 4.146308 2.182998 4.890075 5.396303 1.105706 6.945705 8.112635 7.049327 9.251295 9.194278 8.270844 4.918145 5.505020 4.677122 3.637590 2.522996 2.474195 5.306138 6.132970 6.018833 1.795971 1.781925 0.000000 3.218950 6.701206 7.041506 3.870194 1.024591 6.176814 2.480884 4.861085 4.372870 2.067909 5.389536 5.803745 2.074091 2.536315 3.379778 4.728258 3.935192 4.520355 2.147056 2.778712 4.802809 5.793658 4.595073 3.885922 5.771293 4.853251 6.335615 5.932569 6.492670 6.340854 0.000000 4.901331 4.829241 5.769926 6.148905 2.639613 4.651270 4.770390 7.153003 6.515468 4.045001 7.597052 7.908619 2.189418 1.096990 3.458844 3.419042 2.163151 3.922072 4.378002 4.944447 7.030485 8.089693 6.680634 5.848852 7.948104 6.940312 8.522717 7.985152 8.686723 8.310837 2.298406 0.000000 2.191251 5.786996 4.855195 5.029384 2.738930 4.670803 4.318937 6.413324 5.244119 2.779026 6.742051 5.964881 2.178110 3.449665 1.090672 3.434589 3.938283 2.178388 4.866769 4.719500 6.964865 7.040993 6.055349 4.401596 6.474843 6.474705 7.847278 5.473452 6.912810 6.360991 3.746426 4.354946 0.000000 6.433685 2.427070 3.973746 8.314856 4.609209 2.689365 7.003542 9.452346 8.575204 5.945602 9.829748 9.825833 3.458958 2.184302 3.940175 2.170542 1.092791 3.445797 6.767005 7.182837 9.446045 10.350689 8.850163 7.742711 10.026658 9.164840 10.809267 9.750060 10.718167 10.123039 4.643820 2.516179 5.030805 0.000000 4.721614 3.978186 2.438657 7.535964 4.666534 2.693268 6.710769 8.916173 7.667046 5.175402 9.194872 8.358668 3.446152 3.917934 2.179480 2.167649 3.444862 1.093204 7.096568 7.034712 9.405215 9.566291 8.399182 6.729651 8.916494 8.824484 10.294846 7.846085 9.355462 8.612504 5.502932 5.014912 2.530394 4.331230 0.000000 C12H17N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:11,12,8,9,14,15,17,18,7,13,16,10,5,4,6,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:35O1O1O1NNNCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s4;s1s5s7;s8;s9;s5;s13;s13;s6;s14s16;s15s16;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2448201 0.1288072 0.1239207 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= 10153 NPrTT= 51789 LenC2= 8404 LenP2D= 26897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -855.722252588681 -855.766652010284 -0.044399421602 -853.315053059846 2.451598950438 -855.984161034987 -2.669107975142 -856.106503149656 -0.122342114669 -855.798561065410 0.307942084247 -856.191243268853 -0.392682203443 -856.223858292349 -0.032615023496 -856.232362091659 -0.008503799309 -856.234654321967 -0.002292230308 -856.234747227096 -0.000092905129 -856.234751603665 -0.000004376569 -856.234761638626 -0.000010034961 -856.234752391696 0.000009246931 -856.234763123734 -0.000010732038 -856.234763530950 -0.000000407216 -856.234763543047 -0.000000012097 -856.234763567185 -0.000000024138 -856.234763579531 -0.000000012346 -856.234763580321 -0.000000000790 -856.234763580356 -0.000000000035 -856.234763580387 -0.000000000031 -856.234763580 22 8.521973985669e+02 -4.488197949837e+03 1.534425875331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605986. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 8.83D+02 2.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 4.22D+02 4.73D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.09D+00 1.04D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 7.60D-04 4.23D-03. 67 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.79D-07 4.24D-05. 11 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 2.00D-11 6.80D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 4.49D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.353 -4.412 148.806 3.248 22.978 112.298 513.008 -1.110 329.750 12.847 106.470 213.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2048.600S 2017-05-18T00:57:46.000+02:00 -18.79352 -18.79328 -18.76506 -14.20500 -14.07201 -14.00184 -10.03157 -9.99147 -9.97312 -9.95460 -9.94366 -9.94303 -9.93966 -9.93071 -9.93039 -9.92676 -9.89289 -9.88498 -1.10196 -0.98033 -0.94638 -0.89401 -0.85348 -0.81550 -0.74531 -0.71273 -0.69866 -0.69542 -0.65895 -0.62500 -0.59980 -0.57064 -0.56757 -0.54109 -0.52696 -0.50972 -0.48532 -0.46628 -0.46267 -0.44885 -0.44470 -0.43509 -0.42446 -0.41801 -0.40984 -0.40627 -0.40022 -0.39013 -0.38756 -0.37602 -0.36636 -0.35105 -0.34311 -0.33634 -0.33455 -0.32301 -0.31896 -0.30904 -0.29988 -0.29524 -0.26519 -0.25699 -0.25158 -0.23230 -0.22923 -0.22813 -0.17405 -0.13332 -0.06880 -0.06769 -0.02294 0.02117 0.05683 0.06649 0.07799 0.07990 0.08356 0.09212 0.10355 0.11265 0.11380 0.12395 0.12705 0.13217 0.13725 0.14290 0.14784 0.15529 0.15698 0.16372 0.16961 0.17328 0.17785 0.18238 0.18284 0.18757 0.19527 0.19968 0.21219 0.22086 0.22563 0.24213 0.24767 0.25333 0.25785 0.26922 0.27295 0.28574 0.29500 0.29866 0.30215 0.30612 0.31248 0.31752 0.32531 0.32668 0.33378 0.34365 0.34580 0.35601 0.36386 0.37337 0.37660 0.38006 0.38941 0.39423 0.40524 0.40535 0.42938 0.44069 0.44293 0.44605 0.46067 0.46316 0.47233 0.49088 0.50248 0.51341 0.52959 0.53794 0.53980 0.58149 0.58830 0.59803 0.60681 0.61151 0.63304 0.65440 0.67918 0.68396 0.69360 0.73436 0.73904 0.75309 0.77436 0.79561 0.80506 0.83094 0.83328 0.85721 0.87851 0.88924 0.89558 0.90055 0.90624 0.93343 0.94227 0.95749 0.96505 0.99368 1.01839 1.02391 1.03031 1.04660 1.05636 1.06972 1.08897 1.09439 1.11074 1.13683 1.13865 1.18411 1.19464 1.23867 1.27082 1.28223 1.32769 1.34034 1.35407 1.38452 1.43710 1.45557 1.50933 1.54599 1.72291 1.75154 22.25144 22.42035 22.50393 22.52290 22.54420 22.55290 22.59301 22.60602 22.63236 22.64056 22.68609 22.74278 31.34881 31.47697 31.52636 41.45444 41.54363 41.56200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.208758 -0.219085 -0.213582 -0.086490 -0.453384 0.020466 -0.490288 -0.305429 -0.313424 0.189764 -0.680749 -0.678134 0.508330 -0.424428 -0.313782 0.391817 -0.344949 -0.363797 0.189923 0.252213 0.178237 0.210889 0.182604 0.222746 0.241315 0.201304 0.214893 0.247724 0.203127 0.210121 0.307573 0.231737 0.316609 0.287569 0.287319 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 O O O N N N C C C C C C C C C C C C -0.208758 -0.219085 -0.213582 -0.086490 -0.145811 0.020466 -0.048152 0.083697 0.091926 0.189764 -0.023237 -0.017162 0.508330 -0.192691 0.002826 0.391817 -0.057379 -0.076477 0.00000 2.81933789e+00 -1.61446256e+00 -1.04506862e+00 2.96352813e+02 -4.41243702e+00 1.48805557e+02 3.24836241e+00 2.29777073e+01 1.12298180e+02 -7.0929 -1.8713 -0.0005 -0.0001 0.0002 2.4004 14.1673 26.2697 38.6871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9561 25.9866 37.8364 55.3297 56.4225 65.3718 79.9084 95.1168 141.5878 156.7890 173.6562 196.7340 219.4621 254.4498 278.8966 290.2558 309.9898 346.7060 357.0509 395.1877 416.7345 436.0248 480.6671 501.2496 509.0744 575.1538 621.1035 630.9535 666.9901 668.0555 723.9877 738.7903 750.3929 775.3164 794.5582 799.2786 836.8795 838.1639 880.8214 907.7755 925.1682 979.3835 987.4849 998.9493 1009.3223 1012.2520 1073.5736 1084.8185 1090.6986 1096.5118 1112.5411 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