Gaussian 09 GINC-KIMIK2022 CBGUSER 000240400 EM64L-G09RevD.01 15-Jan-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14864.inp" -scrdir="/scratch/" chk=000240400.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240400 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 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 4 7 7 5 6 7 8 9 14 10 15 16 11 17 18 19 20 21 22 23 24 12 25 13 26 27 28 29 30 1.4855 1.3793 1.2185 1.4839 1.4901 1.3948 1.5192 1.5181 1.1129 1.5063 1.1211 1.1151 1.5053 1.1224 1.1138 1.0957 1.0978 1.0983 1.0953 1.1013 1.0965 1.3303 1.0922 1.3306 1.0928 1.0812 1.0806 1.081 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 1 8 8 9 3 3 3 10 10 15 3 3 3 11 11 17 1 1 2 4 4 4 19 19 20 4 4 4 22 22 23 5 5 12 6 6 13 10 10 27 11 11 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 6 7 7 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 2 3 3 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 27 28 28 29 30 30 116.3899 117.2666 121.3307 118.0589 101.9589 108.0239 107.1378 114.3066 112.6757 111.8938 112.6938 108.4959 107.7846 109.0615 111.7827 106.8059 110.056 109.2655 109.8677 108.9214 111.8446 106.8001 123.341 110.6258 125.9386 111.2386 111.2319 111.4709 108.1149 107.8356 106.7497 111.6474 110.6257 111.8099 107.4977 107.8037 107.2422 123.0706 114.8023 122.1104 122.8234 114.9054 122.256 123.0686 124.1293 112.8019 123.0078 124.2036 112.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 5 5 25 25 6 6 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 9 14 2 3 10 15 16 10 15 16 11 17 18 11 17 18 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 12 25 13 26 13 26 13 26 27 28 27 28 29 30 29 30 160.576 -78.6681 42.0414 2.3178 -174.3316 74.7372 -164.3884 -49.0806 -84.2123 36.6621 151.9699 78.4504 -161.9929 -45.1299 -121.8949 -2.3382 114.5248 -12.1015 171.3559 -170.8905 12.5669 178.7208 -60.6908 58.3247 62.4442 -176.9674 -57.9519 -66.7639 53.8245 172.84 -173.0962 67.2327 -52.223 -60.3868 179.9421 60.4865 69.2113 -50.4598 -169.9154 -143.5978 37.8573 95.8515 -82.6934 -22.021 159.4342 -149.0713 32.3152 91.1628 -87.4506 -26.6509 154.7356 -178.2411 1.5837 0.1994 -179.9759 -178.0869 1.5535 0.426 -179.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5891 LenP2D= 19586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.88D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00235 0.00420 0.00521 0.00527 0.00605 0.00644 0.00782 0.01644 0.01667 0.01757 0.02039 0.02939 0.02998 0.03013 0.03025 0.04221 0.04952 0.05088 0.05195 0.05643 0.05679 0.05747 0.05788 0.06314 0.06462 0.07736 0.07938 0.09793 0.10043 0.12959 0.13312 0.14004 0.15550 0.15976 0.15998 0.16000 0.16000 0.16010 0.16022 0.16038 0.16051 0.16089 0.16223 0.17137 0.19293 0.21517 0.21980 0.22072 0.22518 0.24647 0.24941 0.25454 0.29259 0.30459 0.30820 0.31097 0.31387 0.31717 0.31944 0.32049 0.32215 0.32332 0.33098 0.33468 0.33591 0.33912 0.33949 0.34132 0.34183 0.34230 0.34477 0.34559 0.35843 0.35863 0.35936 0.36039 0.37048 0.38462 0.46145 0.52520 0.59399 0.60612 0.86844 RFO step: Lambda=-8.65728326D-09. 1 2 3 0.00272652 0.00000315 0.00000000 0.00000196 0.00000032 0.00000032 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 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 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 2.84336 2.66183 2.38864 2.80352 2.80282 2.61401 2.89266 2.90125 2.08947 2.87121 2.08260 2.09031 2.86742 2.08781 2.09137 2.08836 2.08524 2.08726 2.08946 2.08401 2.08790 2.56292 2.07871 2.56312 2.07855 2.07080 2.07456 2.07059 2.07467 2.01817 2.05564 2.15621 2.07010 1.83532 1.90348 1.86759 1.98907 1.94523 1.91719 1.95599 1.88111 1.89018 1.92291 1.92013 1.89188 1.95684 1.86068 1.90239 1.92205 1.92493 1.89495 2.15629 1.94423 2.18265 1.91768 1.93471 1.93263 1.89334 1.89082 1.89359 1.91995 1.92839 1.92947 1.88799 1.89081 1.90633 2.17134 2.01502 2.09682 2.17177 2.01387 2.09749 2.12460 2.12039 2.03813 2.12439 2.11985 2.03884 2.70149 -1.44186 0.63107 -0.01713 3.13134 1.33305 -2.83152 -0.78821 -1.75418 0.36444 2.40775 1.25536 -2.92322 -0.88093 -1.93785 0.16676 2.20905 -0.01700 3.13160 -3.10380 0.04480 -3.12369 -1.03118 1.07144 1.07584 -3.11484 -1.01222 -1.10619 0.98632 3.08894 -3.12064 1.07923 -1.03313 -1.07601 3.12385 1.01149 1.12086 -0.96246 -3.07482 -2.10312 1.03829 2.08566 -1.05612 0.00086 -3.14093 -2.14263 1.01022 2.07190 -1.05844 -0.01920 3.13365 -3.12606 0.00335 0.01573 -3.13805 -3.11308 0.01205 0.01675 -3.14131 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00001 0.00012 -0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00011 -0.00001 -0.00004 -0.00005 0.00007 0.00008 -0.00008 -0.00006 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00005 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00011 0.00012 0.00010 -0.00011 -0.00007 -0.00149 -0.00151 -0.00154 -0.00321 -0.00323 -0.00327 0.00035 0.00036 0.00034 0.00199 0.00201 0.00198 0.00083 0.00087 -0.00091 -0.00087 0.00034 0.00032 0.00030 0.00037 0.00035 0.00033 0.00038 0.00036 0.00034 -0.00013 -0.00010 -0.00007 -0.00013 -0.00010 -0.00007 -0.00014 -0.00011 -0.00008 -0.00045 -0.00035 -0.00040 -0.00030 -0.00030 -0.00020 0.00076 0.00071 0.00067 0.00061 0.00073 0.00067 0.00017 0.00019 0.00007 0.00009 -0.00007 -0.00003 -0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00007 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00006 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00005 0.00001 -0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00006 0.00006 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00006 -0.00007 0.00001 0.00003 -0.00001 -0.00002 0.00014 0.00020 0.00014 0.00048 0.00043 -0.00044 -0.00043 -0.00046 -0.00045 -0.00045 -0.00048 0.00011 0.00012 0.00014 0.00012 0.00014 0.00015 0.00005 0.00001 0.00004 -0.00001 0.00036 0.00033 0.00034 0.00033 0.00031 0.00031 0.00035 0.00033 0.00033 -0.00015 -0.00013 -0.00014 -0.00007 -0.00005 -0.00006 -0.00009 -0.00007 -0.00008 -0.00061 -0.00052 -0.00059 -0.00049 -0.00055 -0.00045 0.00028 0.00023 0.00032 0.00027 0.00027 0.00021 0.00012 0.00006 0.00002 -0.00005 -0.00008 -0.00009 -0.00002 -0.00003 -0.00006 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00016 -0.00006 0.00008 -0.00006 0.00000 0.00004 -0.00002 -0.00004 0.00009 -0.00011 0.00016 0.00000 -0.00007 -0.00008 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00005 0.00010 -0.00005 0.00006 -0.00004 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00003 -0.00011 0.00000 0.00011 -0.00001 0.00004 -0.00003 0.00008 -0.00011 0.00003 0.00003 0.00001 -0.00004 0.00025 0.00031 0.00024 0.00037 0.00037 -0.00193 -0.00194 -0.00201 -0.00367 -0.00368 -0.00374 0.00046 0.00049 0.00047 0.00212 0.00214 0.00213 0.00088 0.00088 -0.00087 -0.00087 0.00070 0.00066 0.00064 0.00070 0.00065 0.00064 0.00073 0.00069 0.00067 -0.00028 -0.00024 -0.00022 -0.00020 -0.00015 -0.00013 -0.00023 -0.00019 -0.00016 -0.00106 -0.00087 -0.00099 -0.00079 -0.00085 -0.00065 0.00105 0.00094 0.00099 0.00088 0.00099 0.00089 0.00029 0.00025 0.00009 0.00004 -0.00014 -0.00012 -0.00003 -0.00001 2.84329 2.66183 2.38862 2.80349 2.80279 2.61407 2.89268 2.90123 2.08947 2.87121 2.08258 2.09036 2.86744 2.08780 2.09134 2.08837 2.08525 2.08726 2.08946 2.08403 2.08789 2.56292 2.07871 2.56314 2.07854 2.07080 2.07457 2.07060 2.07468 2.01821 2.05563 2.15636 2.07003 1.83539 1.90342 1.86760 1.98911 1.94521 1.91715 1.95608 1.88101 1.89034 1.92291 1.92006 1.89180 1.95688 1.86071 1.90232 1.92204 1.92494 1.89495 2.15624 1.94433 2.18260 1.91774 1.93467 1.93269 1.89330 1.89081 1.89356 1.91997 1.92839 1.92950 1.88794 1.89084 1.90629 2.17123 2.01503 2.09693 2.17177 2.01390 2.09746 2.12468 2.12028 2.03816 2.12441 2.11986 2.03880 2.70173 -1.44155 0.63131 -0.01676 3.13171 1.33112 -2.83346 -0.79022 -1.75784 0.36076 2.40400 1.25582 -2.92273 -0.88046 -1.93573 0.16890 2.21118 -0.01611 3.13248 -3.10467 0.04392 -3.12299 -1.03052 1.07208 1.07654 -3.11418 -1.01158 -1.10545 0.98701 3.08961 -3.12092 1.07899 -1.03335 -1.07621 3.12370 1.01136 1.12063 -0.96265 -3.07498 -2.10418 1.03742 2.08467 -1.05691 0.00001 -3.14158 -2.14158 1.01116 2.07289 -1.05756 -0.01821 3.13453 -3.12577 0.00359 0.01582 -3.13801 -3.11322 0.01193 0.01672 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.011112 0.002726 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.011007e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 4 7 7 5 6 7 8 9 14 10 15 16 11 17 18 19 20 21 22 23 24 12 25 13 26 27 28 29 30 1.5046 1.4086 1.264 1.4836 1.4832 1.3833 1.5307 1.5353 1.1057 1.5194 1.1021 1.1061 1.5174 1.1048 1.1067 1.1051 1.1035 1.1045 1.1057 1.1028 1.1049 1.3562 1.1 1.3563 1.0999 1.0958 1.0978 1.0957 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 6 1 1 1 8 8 9 3 3 3 10 10 15 3 3 3 11 11 17 1 1 2 4 4 4 19 19 20 4 4 4 22 22 23 5 5 12 6 6 13 10 10 27 11 11 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 6 7 7 8 9 14 9 14 14 10 15 16 15 16 16 11 17 18 17 18 18 2 3 3 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 27 28 28 29 30 30 115.6325 117.7795 123.5416 118.6077 105.1559 109.0614 107.0052 113.9651 111.4536 109.8471 112.0698 107.7799 108.2992 110.1743 110.0151 108.3965 112.1189 106.6089 108.9987 110.1256 110.2902 108.5725 123.5461 111.3959 125.0567 109.8752 110.8506 110.7316 108.4804 108.3359 108.4945 110.0052 110.4888 110.5505 108.1736 108.3355 109.2244 124.4088 115.4523 120.1389 124.4335 115.386 120.1773 121.7306 121.4895 116.7764 121.7184 121.4585 116.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 5 5 25 25 6 6 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 4 4 4 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287976 0.000000 2.281053 2.329225 0.000000 1.485482 2.727684 3.652003 0.000000 2.666026 3.654595 1.483916 4.148181 0.000000 3.662214 2.840928 1.490069 4.904802 2.539350 0.000000 1.379292 1.218548 1.394771 2.435260 2.509943 2.474040 0.000000 2.334496 4.139649 4.559367 1.519201 4.639327 5.968656 3.608779 0.000000 2.430376 3.118592 4.318950 1.518078 4.844514 5.380381 3.083108 2.551693 0.000000 3.331529 4.338246 2.489132 4.694880 1.506325 3.204124 3.286734 5.194517 4.969624 0.000000 4.622298 3.868633 2.454540 5.869247 3.194964 1.505326 3.527306 6.783906 6.592897 4.158419 0.000000 4.600329 5.643336 3.666123 5.945544 2.495138 4.136102 4.598358 6.286964 6.189253 1.330322 4.861124 0.000000 5.896320 5.076740 3.659089 7.171075 4.178972 2.491574 4.792427 8.085763 7.819728 4.914706 1.330598 5.345822 0.000000 2.102292 2.469396 3.865233 1.112943 4.641411 4.956401 2.567838 2.202329 2.191623 5.400077 5.773471 6.690972 7.089125 0.000000 2.268393 3.875646 2.124702 3.641641 1.121087 3.458132 2.663810 3.810571 4.537788 2.151479 4.014968 3.059082 5.089659 4.215410 0.000000 3.642113 4.415969 2.110976 5.111767 1.115078 2.706514 3.358763 5.519469 5.915760 2.181518 2.834189 2.678848 3.616264 5.493596 1.795305 0.000000 3.877724 2.370647 2.140979 4.869960 3.460289 1.122421 2.522729 6.126949 5.191879 4.030957 2.149796 5.054837 3.022709 4.759728 4.261214 3.779691 0.000000 4.223044 3.601378 2.142199 5.511703 2.716995 1.113833 3.171224 6.550226 5.777528 2.855457 2.180456 3.569551 2.688451 5.725816 3.788904 2.860413 1.795312 0.000000 3.326893 4.853295 5.576111 2.171278 5.728037 6.942215 4.516391 1.095675 2.847171 6.234552 7.769222 7.319423 9.084114 2.601888 4.904828 6.612361 7.000123 7.542068 0.000000 2.579098 4.380646 4.524683 2.172784 4.530684 5.950211 3.760362 1.097772 3.499772 5.341323 6.536965 6.382812 7.834075 2.522683 3.594034 5.242125 6.207391 6.628857 1.775827 0.000000 2.562270 4.658221 4.689279 2.176186 4.463759 6.139244 3.935422 1.098325 2.817916 4.767109 7.025950 5.726920 8.275146 3.115429 3.589931 5.372746 6.426830 6.560635 1.773132 1.762490 0.000000 3.399980 3.981805 5.375599 2.175082 5.902749 6.422615 4.092938 2.837231 1.095294 6.028454 7.605014 7.218866 8.845635 2.611269 5.516441 6.964899 6.162222 6.846484 2.695723 3.850505 3.186533 0.000000 2.743581 2.572115 4.129907 2.166876 4.914802 4.930229 2.875119 3.498754 1.101320 5.010011 6.213655 6.265862 7.381072 2.482088 4.847655 5.961052 4.552083 5.302771 3.844172 4.325250 3.824834 1.771425 0.000000 2.637901 3.715615 4.417227 2.178005 4.659442 5.511966 3.413586 2.840967 1.096488 4.484721 6.802498 5.590801 7.971416 3.106530 4.363370 5.768835 5.471163 5.721779 3.239598 3.829225 2.665769 1.770979 1.769485 0.000000 3.074039 3.964371 2.673997 4.253282 2.200513 3.394968 3.057675 4.908926 4.224226 1.092215 4.627723 2.123059 5.453925 5.022525 2.696365 3.103843 3.959537 3.033066 5.870928 5.272520 4.479846 5.266649 4.195582 3.656153 0.000000 4.445130 3.845359 2.594179 5.605637 3.323694 2.201263 3.485690 6.398581 6.543279 4.570957 1.092752 5.349134 2.125234 5.396810 3.876888 2.935614 2.728102 3.093336 7.353654 6.004774 6.743768 7.500761 6.274345 6.858081 5.077635 0.000000 5.322980 6.339280 4.551741 6.564019 3.495772 4.933716 5.362748 6.901578 6.592911 2.123282 5.764932 1.081181 6.161039 7.384329 4.010679 3.753216 5.756758 4.219820 7.878630 7.118064 6.242918 7.578497 6.654048 5.862902 2.500905 6.337661 0.000000 5.193537 6.257970 4.078733 6.595090 2.783119 4.471396 5.174306 6.827605 7.019118 2.133178 4.871366 1.080570 5.214697 7.278485 3.292249 2.533516 5.503602 3.969616 7.886943 6.762814 6.291513 8.052337 7.131822 6.483125 3.105968 5.293398 1.800589 0.000000 6.701786 5.918554 4.531497 7.955578 4.966543 3.492365 5.646577 8.793411 8.715142 5.807729 2.122745 6.152432 1.080965 7.804090 5.781600 4.255145 3.980944 3.759418 9.783884 8.433871 9.021818 9.722140 8.311291 8.909821 6.429962 2.502734 6.996795 5.873723 0.000000 6.374523 5.493760 4.101908 7.666909 4.556779 2.778899 5.241410 8.648613 8.138482 4.977005 2.133847 5.271981 1.080214 7.665259 5.581350 4.068225 3.230895 2.555933 9.653864 8.503515 8.759729 9.182268 7.625398 8.200659 5.447078 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0.71802 0.74787 0.77735 0.79948 0.81871 0.83333 0.86391 0.87403 0.89248 0.90142 0.90969 0.92466 0.93707 0.95971 0.99928 1.01704 1.04576 1.05619 1.07739 1.08565 1.09620 1.12167 1.12530 1.12923 1.14287 1.17102 1.20154 1.20922 1.25517 1.28063 1.28406 1.33508 1.38380 1.43115 1.49103 1.69744 1.78439 22.36757 22.40187 22.41484 22.48745 22.57737 22.61941 22.63597 22.64160 22.70211 22.70747 31.51475 41.54822 41.57191 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78587 -18.73418 -14.02515 -10.02962 -9.95777 -9.93433 -9.93281 -9.90760 -9.90465 -9.89266 -9.88880 -9.88487 -9.88059 -1.01500 -0.93043 -0.85765 -0.72750 -0.72187 -0.70449 -0.63486 -0.62713 -0.62094 -0.55181 -0.52020 -0.50808 -0.48821 -0.47621 -0.44452 -0.42434 -0.41092 -0.40581 -0.39525 -0.38513 -0.38316 -0.36952 -0.36118 -0.35131 -0.34507 -0.34404 -0.33914 -0.31936 -0.31148 -0.31082 -0.30623 -0.28920 -0.24454 -0.23586 -0.23290 -0.21891 -0.20272 -0.03029 -0.02349 0.00991 0.06621 0.08985 0.09842 0.09938 0.11061 0.11623 0.11802 0.12150 0.12446 0.13264 0.13985 0.14143 0.15391 0.16281 0.16816 0.17774 0.18035 0.18583 0.18959 0.19810 0.20582 0.20945 0.21614 0.22053 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1.791438 1.791885 0.000000 3.440949 4.051759 5.394957 2.177411 6.002177 6.469103 4.146203 2.843165 1.105696 6.350141 7.598602 7.671242 8.871750 2.541748 5.542044 7.011127 6.153864 6.985454 2.665261 3.850791 3.197469 0.000000 2.742948 2.749791 4.091347 2.181406 4.909556 4.966192 2.933523 3.518571 1.102811 5.157169 6.236069 6.442602 7.467374 2.489089 4.753458 5.930896 4.576174 5.389496 3.842110 4.348379 3.827607 1.788684 0.000000 2.723170 3.982655 4.542145 2.183737 4.828192 5.736387 3.602311 2.822693 1.104867 4.884227 6.971580 6.148777 8.120391 3.095527 4.387641 5.906599 5.664442 6.048959 3.193423 3.826423 2.626497 1.792179 1.799812 0.000000 3.328620 4.416696 2.826719 4.543263 2.225997 3.681634 3.393717 5.237467 4.558580 1.100007 4.843048 2.132494 5.466261 5.302060 2.583095 3.122765 4.279768 3.359351 6.214552 5.572528 4.825717 5.633641 4.454939 4.059429 0.000000 4.529537 3.651934 2.812956 5.617269 3.600181 2.223348 3.464962 6.485119 6.592471 4.807773 1.099919 5.413149 2.132921 5.320487 4.163714 3.230209 2.581738 3.123718 7.371046 6.083525 6.953631 7.470626 6.270117 7.054957 5.470045 0.000000 5.639701 6.493924 4.478937 6.968180 3.544981 4.758422 5.501635 7.549910 7.040085 2.145568 5.535915 1.095821 5.555161 7.676010 4.172858 3.759040 5.583031 3.994912 8.570928 7.732033 7.052921 8.109372 6.875904 6.490378 2.484989 6.418748 0.000000 5.435223 6.185463 3.882945 6.911990 2.806269 4.023656 5.150584 7.437004 7.364761 2.144759 4.324285 1.097810 4.142406 7.460979 3.557095 2.465990 5.053472 3.442086 8.527005 7.358026 7.099371 8.462668 7.237485 7.020565 3.118117 5.160969 1.868139 0.000000 6.575686 5.908511 4.491650 7.854568 4.731398 3.543068 5.568380 8.645268 8.740213 5.542369 2.145444 5.540336 1.095708 7.705570 5.521327 3.924166 4.166257 3.762660 9.616165 8.211532 8.935477 9.706029 8.376411 9.028236 6.454023 2.485433 6.444907 4.881037 0.000000 6.191258 5.600009 3.904710 7.566022 4.051040 2.805072 5.157819 8.485655 8.178837 4.388917 2.144583 4.187042 1.097867 7.601793 5.062826 3.430749 3.552344 2.469806 9.499275 8.263320 8.620181 9.217279 7.720615 8.310434 5.249486 3.118244 4.937670 3.636194 1.868496 0.000000 1.1331691 0.4280814 0.3545680 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= 161 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5870 LenP2D= 19492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.296577378404 -595.300738029952 -0.004160651549 -595.518336035987 -0.217598006034 -595.499415648224 0.018920387762 -595.614897338127 -0.115481689902 -595.635508204518 -0.020610866392 -595.636146307847 -0.000638103329 -595.636299741938 -0.000153434090 -595.636306267737 -0.000006525799 -595.636289766865 0.000016500872 -595.636288990349 0.000000776516 -595.636290155735 -0.000001165387 -595.636290154968 0.000000000767 -595.636290175817 -0.000000020849 -595.636290179204 -0.000000003387 -595.636290179324 -0.000000000120 -595.636290179310 0.000000000014 -595.636290179 17 5.931786877330e+02 -3.023498075588e+03 1.017411766702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37740147e-01 -7.27113716e-01 -3.15829100e-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 8 8 7 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 -0.005146180 -0.011233870 -0.008068084 0.010424903 0.052630994 0.035015370 -0.000579300 -0.002367353 0.011885516 0.001061069 -0.002022606 -0.005056271 -0.002608708 0.009294531 -0.016091097 -0.009025340 0.006109436 0.004815624 0.009929785 -0.041644843 -0.030286592 -0.006285372 0.002005288 -0.005433312 0.001411547 0.004971836 0.011434813 -0.002110260 0.018463467 -0.001162249 -0.015790537 0.000834394 0.002721399 0.004941567 -0.023953409 0.004220285 0.024428648 -0.004078241 -0.005567395 -0.003925121 -0.003186734 0.001994222 0.008461057 0.001723069 0.006516638 -0.003916414 -0.000724040 0.004385900 -0.005560212 -0.007097881 -0.007283807 0.000030069 0.002475441 -0.003089503 -0.005119257 0.003865409 0.000758186 0.002388633 0.002226373 -0.003230570 -0.000017724 -0.003702947 0.003485163 -0.005866128 0.003755896 -0.000339572 0.001160078 0.001645482 0.000082631 -0.001639182 -0.006019689 -0.002730709 -0.003211675 -0.000858494 0.003982012 0.000370201 0.002887723 -0.003020108 -0.004715021 -0.005452073 0.009454923 0.006731789 0.001501807 -0.011461561 0.005024632 0.004697231 -0.009718138 -0.000847547 -0.006746197 0.011786285 0.052630994 0.011081006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.649355859567 -595.649414144914 -0.000058285347 -595.649413727642 0.000000417272 -595.649420336826 -0.000006609184 -595.649420221956 0.000000114870 -595.649420610500 -0.000000388545 -595.649420669269 -0.000000058768 -595.649420678122 -0.000000008853 -595.649420679119 -0.000000000996 -595.649420679181 -0.000000000063 -595.649420679193 -0.000000000012 -595.649420679 11 5.926400948777e+02 -3.007554330691e+03 1.009772005149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788592 -18.733598 -14.031887 -10.032778 -9.956984 -9.934894 -9.932891 -9.912229 -9.911124 -9.901436 -9.900253 -9.889171 -9.884505 -0.994266 -0.912608 -0.859269 -0.723371 -0.718111 -0.701865 -0.638082 -0.624284 -0.623275 -0.548422 -0.516931 -0.510659 -0.484576 -0.473196 -0.443741 -0.422229 -0.417380 -0.401633 -0.395781 -0.383562 -0.379971 -0.374941 -0.355677 -0.345561 -0.342877 -0.340901 -0.334624 -0.320799 -0.313759 -0.311945 -0.309796 -0.284703 -0.241359 -0.238726 -0.236305 -0.216111 -0.204151 -0.037120 -0.032449 0.004574 0.059601 0.087114 0.104018 0.107291 0.109194 0.110897 0.117649 0.119996 0.123816 0.126833 0.128670 0.139499 0.154266 0.155922 0.160503 0.165171 0.168914 0.175710 0.184525 0.189991 0.196173 0.203899 0.212431 0.218231 0.221448 0.246431 0.259416 0.266692 0.268200 0.278293 0.283043 0.287485 0.290874 0.300962 0.311085 0.322740 0.327106 0.331319 0.335652 0.351257 0.360274 0.368694 0.380265 0.385875 0.388842 0.394924 0.405630 0.419529 0.453174 0.457150 0.471522 0.481347 0.489758 0.502325 0.507268 0.541378 0.560600 0.571414 0.596519 0.617561 0.664083 0.703908 0.748904 0.763836 0.806497 0.814413 0.832346 0.852291 0.865328 0.880509 0.893452 0.902550 0.934510 0.957517 0.978080 0.997207 1.022009 1.044815 1.046948 1.058276 1.072910 1.095561 1.115759 1.129569 1.135030 1.135581 1.154710 1.182924 1.189112 1.246046 1.270438 1.306867 1.324126 1.365561 1.415031 1.477255 1.699226 1.763709 22.355021 22.405400 22.409298 22.487927 22.578167 22.620849 22.628737 22.634319 22.678378 22.682843 31.505952 41.538523 41.566418 29.116102 29.117664 22.046505 15.959088 15.961033 15.957570 15.957524 15.957015 15.956973 15.956986 15.956985 15.956222 15.956281 2.392751 2.728966 1.994110 1.504591 1.553711 1.595363 1.549314 1.586170 1.465838 1.662098 1.352139 1.374386 1.438938 1.339165 1.262758 1.175539 1.145067 1.142298 1.578724 1.310667 1.287977 1.640763 1.335251 1.332449 1.114584 1.341743 1.357712 1.220384 1.467973 1.160447 1.308971 1.737809 1.559283 1.892881 1.206862 2.372227 1.974190 1.363142 1.410718 2.361568 2.282225 1.245671 1.085508 1.138195 1.596691 1.163206 1.102141 1.128784 1.091978 1.173622 1.244481 1.681921 1.027125 1.359942 1.282691 1.320700 1.196898 1.263001 1.185769 1.081592 1.420732 1.374141 1.184031 0.981405 0.931980 1.627037 1.420560 1.522316 1.656698 1.504747 1.423106 1.472090 1.574339 1.481589 1.567259 1.557337 1.361919 1.363569 1.590980 1.635005 1.595441 1.707575 2.336288 1.955542 1.860825 1.842616 1.909035 2.337064 2.363658 2.184080 2.120392 1.700803 1.831213 2.134329 2.943686 1.774159 3.120434 1.732171 2.872834 2.375438 2.154133 2.449322 2.650132 2.683409 2.610430 2.611506 2.757872 2.693442 2.948265 2.950398 2.875924 2.785323 2.943988 3.109778 2.789511 2.847504 2.836911 2.754214 2.775892 2.749213 2.589938 2.677368 2.648497 2.687003 2.688325 2.633106 2.822054 2.677770 2.629569 2.678292 2.868793 2.803329 2.887728 3.179207 3.053591 3.657325 5.135251 5.319189 57.397645 57.393989 57.396090 57.413711 57.396054 57.400286 57.373591 57.398026 57.393247 57.392712 80.073089 105.847346 105.842155 5.926400948777D+02 PT1951.900S 2018-01-15T15:23:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N 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 -0.306524 -0.266847 -0.181530 0.056289 -0.435854 -0.439563 0.287750 -0.706619 -0.711266 -0.029021 -0.027761 -0.592016 -0.593511 0.231155 0.255894 0.224871 0.262096 0.227998 0.210144 0.232100 0.225964 0.216142 0.264773 0.220175 0.240055 0.245738 0.221121 0.223818 0.221478 0.222950 0.00000 -9.93489 -9.93289 -9.91223 -9.91112 -9.90144 -9.90025 -9.88917 -9.88450 -0.99427 -0.91261 -0.85927 -0.72337 -0.71811 -0.70187 -0.63808 -0.62428 -0.62328 -0.54842 -0.51693 -0.51066 -0.48458 -0.47320 -0.44374 -0.42223 -0.41738 -0.40163 -0.39578 -0.38356 -0.37997 -0.37494 -0.35568 -0.34556 -0.34288 -0.34090 -0.33462 -0.32080 -0.31376 -0.31194 -0.30980 -0.28470 -0.24136 -0.23873 -0.23630 -0.21611 -0.20415 -0.03712 -0.03245 0.00457 0.05960 0.08711 0.10402 0.10729 0.10919 0.11090 0.11765 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28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85933 0.94492 0.91004 0.97927 1.19048 1.25008 0.19494 0.40557 0.45701 1.13250 0.85921 0.96945 0.85972 1.27345 1.04231 1.07104 0.44317 0.27867 0.37698 1.15917 0.83113 0.81765 0.69540 0.95538 0.99198 1.13477 0.09731 0.13300 0.34035 1.17452 0.81409 0.75152 0.52710 0.75555 0.86298 0.90054 0.00861 0.11882 0.03194 1.17428 0.81420 0.73433 0.67827 0.98258 0.78754 0.88306 0.18863 0.06021 0.12994 1.17429 0.81419 0.73341 0.67516 0.77946 0.97324 0.89998 0.06792 0.19844 0.12923 1.17450 0.81436 0.79773 0.13670 0.81967 0.85440 0.80083 0.06391 0.08517 0.14514 1.17423 0.81432 0.72663 0.68955 0.89885 0.92449 0.89296 0.17731 0.21637 0.17383 1.17424 0.81434 0.72750 0.68035 0.91927 0.92232 0.87504 0.21260 0.21321 0.14506 1.17451 0.81417 0.76450 0.43859 0.85977 0.86908 0.83550 0.12923 0.01303 0.13048 1.17451 0.81416 0.76451 0.43900 0.87504 0.85522 0.83483 0.01917 0.13332 0.11189 1.17447 0.81430 0.75596 0.58924 0.85852 0.89605 0.85115 0.20466 0.16889 0.26181 1.17447 0.81430 0.75572 0.59081 0.89108 0.85819 0.85672 0.15643 0.22161 0.25783 0.51283 0.25279 0.50731 0.23774 0.51130 0.26849 0.50391 0.23451 0.51164 0.26434 0.50813 0.28367 0.50950 0.25981 0.50882 0.27109 0.50815 0.28200 0.50831 0.23590 0.50856 0.27780 0.51359 0.25016 0.51346 0.24933 0.51246 0.26866 0.51204 0.27113 0.51244 0.26852 0.51205 0.27132 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 O O N 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 -0.324003 -0.306515 -0.156146 0.054324 -0.433026 -0.445322 0.307601 -0.688538 -0.683916 -0.028853 -0.021664 -0.575029 -0.577146 0.234380 0.254950 0.220215 0.261582 0.224026 0.208202 0.230684 0.220094 0.209845 0.255786 0.213639 0.236250 0.237211 0.218881 0.216830 0.219037 0.216623 0.00000 -1.85921846e-01 -7.38805254e-01 -3.88141256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4726 -1.8779 -0.9866 2.1732 -69.3832 -82.0095 -79.5890 -5.4180 -1.8787 -4.9842 7.6107 -5.0156 -2.5951 -5.4180 -1.8787 -4.9842 -0.6432 4.1967 -14.1515 5.4008 13.4740 -10.8530 6.8845 5.2068 -5.6359 -0.3139 -2705.1902 -1292.0262 -387.1390 258.3550 12.7394 305.4275 -72.3786 63.7281 -21.9920 -647.3999 -525.1854 -280.4226 -11.6319 15.8751 122.6961 0 -595.6494207 8.783E-9 7.3E-6 5.6583735,-3.7289898,-1.9293838,-4.0281823,-1.3967358,-3.7056615 C01 [X(C10H17N1O2)] -0.1859218 -0.7388053 -0.3881413 @ -0.000016132 0.000008073 0.000021687 -0.000003325 -0.000014072 -0.000003996 0.000024385 -0.000010658 -0.000011003 0.000016115 -0.000007787 -0.000018354 -0.000003497 0.000000183 0.000004149 -0.000009528 -0.000001154 0.000002318 -0.000004627 0.000029408 0.000006888 -0.000008071 -0.000001542 0.000001522 0.000007590 -0.000005413 -0.000010306 -0.000003406 -0.000005909 0.000012691 -0.000009394 0.000006829 -0.000000302 -0.000004251 -0.000004002 0.000005215 0.000000762 -0.000002332 -0.000007475 -0.000004278 0.000001102 0.000001214 0.000002997 -0.000001868 -0.000001034 0.000000216 -0.000001880 -0.000001414 -0.000004592 -0.000001561 -0.000003116 0.000004274 0.000003022 0.000002939 -0.000002052 0.000003637 -0.000005578 0.000001508 -0.000002879 -0.000001328 -0.000004505 0.000000037 -0.000000896 0.000003329 0.000005871 -0.000000330 0.000002890 0.000001963 0.000004794 0.000000563 0.000002215 0.000002755 0.000001327 0.000007608 0.000000732 0.000005968 -0.000000449 -0.000001113 0.000000627 -0.000003028 0.000002053 0.000001334 0.000003981 -0.000002699 0.000002852 -0.000005070 -0.000003524 0.000000921 -0.000004326 0.000003515 166.11249999999995 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240400 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10787.inp" -scrdir="/scratch/" chk=000240400-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240400 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 16 16 14 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 14.0030740 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 2 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 (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| 0.000147 0.000036 0.128291 0.031648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.382464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.4928259855 164 380 164 50 50 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 30 30 30 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355761 0.000000 2.306333 2.349421 0.000000 1.504639 2.774662 3.683463 0.000000 2.717990 3.706425 1.483560 4.221451 0.000000 3.691421 2.832602 1.483186 4.928939 2.540053 0.000000 1.408577 1.264012 1.383275 2.466114 2.526306 2.465360 0.000000 2.410686 4.182083 4.673949 1.530732 4.823269 6.050581 3.675867 0.000000 2.475851 3.270995 4.353661 1.535276 4.931671 5.465822 3.175654 2.570864 0.000000 3.547482 4.542679 2.490652 4.949645 1.519378 3.220747 3.442290 5.583746 5.253864 0.000000 4.599327 3.792625 2.489388 5.837517 3.177161 1.517371 3.472356 6.784436 6.636586 4.131167 0.000000 4.888699 5.742849 3.575977 6.303224 2.544955 3.913691 4.698200 6.880593 6.578034 1.356237 4.583158 0.000000 5.790812 5.115569 3.589501 7.106642 3.900778 2.543534 4.735336 7.988198 7.875925 4.606653 1.356345 4.666450 0.000000 2.111783 2.413636 3.882315 1.105701 4.695180 4.925057 2.550129 2.191755 2.175391 5.600711 5.699106 6.941383 7.029331 0.000000 2.243234 3.872560 2.100954 3.660139 1.102063 3.428272 2.617020 3.967912 4.532553 2.162872 3.984451 3.250970 4.796931 4.249365 0.000000 3.629824 4.389219 2.110687 5.117008 1.106143 2.691209 3.311420 5.621717 5.960525 2.163914 2.786046 2.665565 3.230281 5.475518 1.790958 0.000000 3.859990 2.315578 2.087402 4.841079 3.429183 1.104822 2.473451 6.134797 5.238133 4.049597 2.162566 4.835394 3.246832 4.666229 4.185394 3.732120 0.000000 4.314479 3.659921 2.119757 5.605024 2.737761 1.106704 3.219163 6.722815 5.940786 2.882593 2.166074 3.290560 2.669393 5.744745 3.779865 2.874678 1.795633 0.000000 3.390682 4.841432 5.664485 2.171319 5.908857 6.986525 4.552828 1.105112 2.839769 6.634544 7.731368 7.940755 8.973916 2.553569 5.071928 6.713479 6.958612 7.684051 0.000000 2.646033 4.370902 4.653019 2.182470 4.723052 6.007427 3.799488 1.103459 3.523005 5.710254 6.503548 6.952707 7.669339 2.523973 3.803386 5.341713 6.184084 6.768666 1.792199 0.000000 2.664431 4.775739 4.857796 2.181773 4.716540 6.308804 4.060565 1.104530 2.824508 5.246333 7.116631 6.479679 8.232832 3.108087 3.789587 5.558348 6.520551 6.835490 1.791438 1.791885 0.000000 3.440949 4.051760 5.394957 2.177411 6.002177 6.469104 4.146202 2.843165 1.105696 6.350142 7.598602 7.671242 8.871750 2.541748 5.542044 7.011127 6.153863 6.985455 2.665261 3.850790 3.197469 0.000000 2.742948 2.749792 4.091347 2.181406 4.909556 4.966193 2.933522 3.518572 1.102811 5.157170 6.236069 6.442602 7.467374 2.489089 4.753458 5.930896 4.576174 5.389496 3.842110 4.348379 3.827607 1.788685 0.000000 2.723169 3.982655 4.542144 2.183736 4.828192 5.736387 3.602310 2.822694 1.104868 4.884227 6.971580 6.148777 8.120390 3.095527 4.387641 5.906599 5.664441 6.048958 3.193422 3.826423 2.626496 1.792180 1.799812 0.000000 3.328620 4.416696 2.826719 4.543263 2.225997 3.681634 3.393718 5.237467 4.558581 1.100008 4.843049 2.132494 5.466261 5.302060 2.583096 3.122765 4.279768 3.359352 6.214552 5.572529 4.825717 5.633642 4.454939 4.059429 0.000000 4.529538 3.651934 2.812957 5.617270 3.600181 2.223348 3.464963 6.485119 6.592471 4.807773 1.099918 5.413149 2.132921 5.320487 4.163714 3.230210 2.581738 3.123718 7.371047 6.083525 6.953631 7.470627 6.270118 7.054958 5.470046 0.000000 5.639702 6.493925 4.478938 6.968180 3.544982 4.758422 5.501636 7.549911 7.040086 2.145568 5.535915 1.095822 5.555161 7.676011 4.172859 3.759040 5.583030 3.994913 8.570928 7.732034 7.052922 8.109373 6.875904 6.490378 2.484990 6.418749 0.000000 5.435223 6.185462 3.882945 6.911989 2.806269 4.023655 5.150584 7.437004 7.364760 2.144758 4.324285 1.097810 4.142405 7.460978 3.557095 2.465990 5.053471 3.442086 8.527004 7.358026 7.099371 8.462668 7.237485 7.020565 3.118117 5.160968 1.868139 0.000000 6.575687 5.908511 4.491651 7.854569 4.731398 3.543068 5.568381 8.645268 8.740213 5.542368 2.145444 5.540336 1.095709 7.705570 5.521327 3.924166 4.166258 3.762660 9.616165 8.211532 8.935477 9.706030 8.376411 9.028236 6.454023 2.485434 6.444907 4.881037 0.000000 6.191259 5.600009 3.904711 7.566023 4.051040 2.805072 5.157820 8.485655 8.178837 4.388917 2.144584 4.187042 1.097867 7.601793 5.062826 3.430750 3.552345 2.469807 9.499276 8.263321 8.620182 9.217279 7.720615 8.310434 5.249486 3.118244 4.937670 3.636194 1.868495 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,8,9,10,11,5,6,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.1/rA:30OO1NCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s1s2s3;s4;s4;s5;s6;s10;s11;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1331691 0.4280814 0.3545680 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= 6328 NPrTT= 31699 LenC2= 5870 LenP2D= 19492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.322689703190 -595.275204840484 0.047484862705 -595.510140953619 -0.234936113135 -595.517979929529 -0.007838975909 -595.609209623169 -0.091229693641 -595.648570295656 -0.039360672487 -595.649055030029 -0.000484734372 -595.649430276853 -0.000375246825 -595.649445119989 -0.000014843135 -595.649412727616 0.000032392373 -595.649411784031 0.000000943584 -595.649412998331 -0.000001214300 -595.649413004218 -0.000000005886 -595.649413019300 -0.000000015082 -595.649413021896 -0.000000002597 -595.649413021968 -0.000000000072 -595.649413021988 -0.000000000020 -595.649413022 17 5.926401978370e+02 -3.007554594254e+03 1.009772157409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 2.23D+02 5.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 5.21D+01 2.13D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.79D-01 5.66D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 3.50D-05 6.51D-04. 45 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 2.17D-09 5.35D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 1.95D-13 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.309 11.356 111.134 4.238 -2.408 92.447 266.258 38.288 186.583 11.124 7.361 146.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.900S 2018-01-15T15:28:48.000+01:00 -18.78859 -18.73358 -14.03187 -10.03276 -9.95698 -9.93489 -9.93289 -9.91224 -9.91113 -9.90144 -9.90026 -9.88917 -9.88450 -0.99426 -0.91260 -0.85926 -0.72337 -0.71811 -0.70187 -0.63808 -0.62428 -0.62327 -0.54842 -0.51693 -0.51066 -0.48457 -0.47319 -0.44374 -0.42223 -0.41738 -0.40163 -0.39578 -0.38356 -0.37997 -0.37494 -0.35567 -0.34556 -0.34288 -0.34090 -0.33462 -0.32080 -0.31376 -0.31195 -0.30979 -0.28470 -0.24136 -0.23873 -0.23631 -0.21610 -0.20414 -0.03712 -0.03245 0.00458 0.05961 0.08712 0.10402 0.10731 0.10920 0.11089 0.11765 0.12000 0.12381 0.12684 0.12867 0.13950 0.15427 0.15593 0.16051 0.16518 0.16892 0.17570 0.18453 0.18998 0.19618 0.20390 0.21244 0.21824 0.22146 0.24645 0.25943 0.26670 0.26821 0.27829 0.28302 0.28748 0.29088 0.30096 0.31109 0.32274 0.32712 0.33131 0.33564 0.35126 0.36028 0.36869 0.38027 0.38588 0.38886 0.39493 0.40564 0.41953 0.45320 0.45716 0.47151 0.48136 0.48979 0.50237 0.50728 0.54139 0.56060 0.57141 0.59651 0.61758 0.66410 0.70394 0.74891 0.76385 0.80654 0.81443 0.83236 0.85232 0.86532 0.88051 0.89347 0.90256 0.93452 0.95752 0.97807 0.99720 1.02200 1.04481 1.04694 1.05827 1.07292 1.09556 1.11576 1.12957 1.13504 1.13558 1.15473 1.18293 1.18911 1.24604 1.27044 1.30686 1.32413 1.36558 1.41504 1.47729 1.69923 1.76369 22.35503 22.40540 22.40929 22.48793 22.57817 22.62085 22.62874 22.63432 22.67837 22.68284 31.50597 41.53853 41.56643 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 O O N 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 -0.324023 -0.306627 -0.156168 0.054315 -0.432961 -0.445455 0.307858 -0.688529 -0.683918 -0.028929 -0.021703 -0.575008 -0.577064 0.234373 0.254970 0.220192 0.261587 0.224052 0.208202 0.230680 0.220082 0.209855 0.255782 0.213636 0.236237 0.237193 0.218890 0.216831 0.219032 0.216617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.324023 -0.306627 -0.156168 0.288688 0.042201 0.040184 0.307858 -0.029564 -0.004645 0.207308 0.215490 -0.139288 -0.141415 0.00000 1.13302099e-01 7.53463789e-01 3.87913082e-01 1.69309154e+02 1.13555730e+01 1.11133607e+02 4.23793790e+00 -2.40823048e+00 9.24469544e+01 -7.1281 -6.6632 0.0006 0.0007 0.0008 4.3534 22.2345 36.8699 38.7095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1640 36.7767 38.6337 67.2451 78.8072 81.3320 108.3880 143.3493 158.1592 188.7142 228.8827 256.4116 269.7165 279.9319 343.0028 374.6559 399.7650 408.5765 420.0010 454.0000 521.2096 564.8474 658.4808 685.9341 702.0891 785.6707 823.4330 897.1992 899.2801 921.7491 925.9782 941.1371 944.7552 946.5216 954.3702 958.7156 1007.4941 1008.8888 1052.1030 1102.5242 1109.3183 1141.4836 1156.6446 1180.9654 1184.4269 1221.3958 1273.7117 1281.3216 1285.0520 1316.7530 1335.4071 1338.6089 1345.0491 1379.3756 1394.7154 1396.6403 1425.3414 1427.7804 1456.2510 1457.2672 1462.2365 1464.3178 1473.0195 1487.2014 1624.6149 1655.7599 1656.7953 2986.6620 2991.2614 2994.8105 3007.2135 3029.5199 3061.8648 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1.6934 2.2699 1.4743 1.3495 1.1981 1.2288 1.3784 1.2862 1.4274 1.3492 1.4207 1.5323 2.4056 1.4136 1.4547 1.3517 1.3383 1.4047 1.3230 1.3431 1.3668 14.5934 7.4998 7.4932 5.4428 5.4610 5.6036 5.6689 5.8751 6.0792 6.1494 6.0504 5.9438 6.0290 6.1875 6.2180 6.2432 6.2241 6.2240 6.7000 6.7032 0.0424 0.0964 0.0611 3.6729 0.9514 0.0126 0.6155 1.3071 3.6565 0.0323 0.1257 2.3716 0.4575 8.2405 5.2816 7.3298 10.5772 7.5169 6.9336 3.8452 0.4201 2.6508 4.2641 22.6706 28.3594 0.8422 30.8198 5.7155 11.6041 53.8478 2.1460 0.3016 19.1749 13.8399 165.1797 0.8133 8.1773 18.6573 136.0361 176.9264 29.3455 160.0346 13.5177 32.2135 17.0493 245.6642 12.2685 2.1055 6.4088 13.1258 2.8324 9.2727 5.7198 37.2757 93.6122 96.6657 0.5401 13.5307 36.6645 5.1267 21.8742 6.7421 5.9607 22.3769 374.4621 44.5717 3.2593 17.2808 27.0605 29.0369 24.6067 5.7527 3.0449 7.2590 6.8504 9.1331 10.2074 62.6057 22.6397 27.1652 17.6425 1.3744 48.6483 2.9529 8 8 7 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 -0.03 0.00 -0.03 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