Gaussian 09 GINC-KIMIK2070 CBGUSER 000022662 EM64L-G09RevD.01 29-Apr-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 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000022662.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 000022662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 11 13 12 15 7 8 22 5 6 9 7 16 17 8 10 18 19 20 21 11 23 12 24 12 14 25 26 27 28 29 30 31 32 1.3624 1.4262 1.3624 1.4263 1.4622 1.4674 1.0197 1.5076 1.4062 1.4008 1.5298 1.0975 1.0965 1.5091 1.4012 1.0956 1.0975 1.0971 1.0959 1.3946 1.0874 1.3949 1.0877 1.3931 1.5138 1.0971 1.0954 1.0936 1.0951 1.0948 1.0945 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 8 5 5 6 4 4 4 7 7 16 4 4 8 3 3 3 5 5 18 3 3 3 6 6 20 4 4 11 6 6 12 1 1 9 2 2 10 1 1 1 14 14 25 13 13 13 27 27 28 2 2 2 30 30 31 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 8 22 22 6 9 9 7 16 17 16 17 17 8 10 10 5 18 19 18 19 19 6 20 21 20 21 21 11 23 23 12 24 24 9 12 12 10 11 11 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0285 117.0314 110.5112 109.5591 109.0215 120.1918 120.0775 119.6713 112.5854 108.0941 109.856 109.5486 108.8368 107.8072 120.4831 119.5134 119.9361 110.2223 109.4604 110.2561 109.136 110.745 106.951 113.618 109.7 107.7334 108.6723 109.2546 107.6999 120.3119 119.4875 120.1987 120.3711 119.9101 119.7188 119.4325 120.509 120.0585 119.4196 120.5269 120.0535 109.012 111.006 108.9608 109.1813 109.8512 108.818 110.9542 110.6138 110.6752 108.8064 108.8114 106.8634 110.3061 108.2671 110.8997 108.66 109.9937 108.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 15 15 12 12 12 8 8 8 22 22 22 7 7 7 22 22 22 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 10 10 10 4 4 8 8 4 4 23 23 6 6 24 24 1 1 9 9 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 12 14 25 26 10 11 30 31 32 5 18 19 5 18 19 6 20 21 6 20 21 7 16 17 7 16 17 8 10 8 10 11 23 11 23 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 12 24 12 24 1 12 1 12 2 11 2 11 2 10 2 10 27 28 29 27 28 29 27 28 29 -59.9974 119.9928 -150.6074 -30.3051 89.5146 89.9276 -89.9965 -64.8004 176.4228 57.3098 -65.5564 174.399 57.0119 174.2975 54.253 -63.1342 50.554 -71.2969 171.732 171.022 49.1711 -67.8 -18.0177 103.1244 -139.485 164.7944 -74.0635 43.3271 4.0296 -178.9586 -178.771 -1.7592 178.4603 -1.0434 1.2577 -178.2461 48.2094 168.4495 -74.0711 -72.0986 48.1415 165.6208 170.2548 -69.5051 47.9743 -19.8347 102.5855 -140.1573 163.1662 -74.4136 42.8435 1.2969 -178.7387 178.3252 -1.7104 179.7165 -0.2737 -0.7833 179.2265 179.7599 -0.3156 -0.2045 179.72 -0.2688 179.8075 179.7213 -0.2023 -179.4064 -58.5518 59.6916 59.1742 -179.9712 -61.7278 -60.0804 60.7742 179.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7142 LenP2D= 23754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.08D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00552 0.00661 0.00969 0.01041 0.01323 0.01349 0.01579 0.01768 0.02007 0.02115 0.02128 0.02149 0.02170 0.02211 0.02376 0.02958 0.03395 0.04633 0.04908 0.05421 0.05593 0.05645 0.05756 0.05811 0.06220 0.06811 0.07945 0.08811 0.09184 0.09471 0.09804 0.10099 0.10770 0.11088 0.11840 0.12208 0.13940 0.15222 0.15875 0.15985 0.16006 0.16028 0.16060 0.16102 0.16475 0.18012 0.19194 0.21218 0.22586 0.23144 0.23908 0.24371 0.24868 0.25441 0.26708 0.28488 0.30292 0.30748 0.30837 0.32567 0.33839 0.33980 0.34003 0.34042 0.34070 0.34126 0.34158 0.34191 0.34229 0.34271 0.34284 0.34352 0.34431 0.34634 0.34968 0.35084 0.35598 0.36780 0.39426 0.41547 0.41923 0.43689 0.44296 0.45118 0.46412 0.48587 0.49603 0.54859 0.57948 RFO step: Lambda=-2.08225028D-07. 1 2 0.00066149 0.00000048 0.00000051 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.66277 2.78688 2.66396 2.78952 2.79172 2.78922 1.93954 2.88155 2.67777 2.68003 2.91388 2.09361 2.09351 2.88370 2.67472 2.08823 2.11641 2.12078 2.09165 2.66877 2.07003 2.65888 2.07163 2.70163 2.88523 2.09768 2.09673 2.08868 2.08486 2.08563 2.09412 2.08073 2.08343 2.05250 2.04597 1.97641 1.97809 1.96418 2.10807 2.09402 2.08102 1.94257 1.91021 1.92457 1.88963 1.92111 1.87410 2.12005 2.07712 2.08547 1.89245 1.89824 1.96719 1.92204 1.90576 1.87818 1.94450 1.96543 1.89665 1.88194 1.91058 1.86255 2.12316 2.06501 2.09497 2.13121 2.10894 2.04296 2.16870 2.03665 2.07776 2.04356 2.16087 2.07576 1.86586 1.91277 1.90728 1.94079 1.94290 1.89392 1.92030 1.92999 1.93400 1.89438 1.89213 1.89203 1.92768 1.83160 1.93879 1.91539 1.91886 1.92996 0.06603 -3.06204 3.09631 -1.08163 0.99163 2.23770 -0.98820 -1.03035 -3.09344 1.10365 -1.18280 3.01037 0.92912 2.83563 0.74561 -1.33563 0.84653 -1.27057 2.95296 3.11831 1.00121 -1.05845 -0.34271 1.74531 -2.47999 2.81210 -1.38307 0.67482 0.03132 3.13732 -3.12340 -0.01739 3.12620 -0.00481 -0.00237 -3.13339 0.87707 2.95213 -1.27239 -1.22313 0.85192 2.91059 3.01635 -1.19178 0.86689 -0.26025 1.90482 -2.35848 2.91710 -1.20101 0.81887 0.01788 -3.13745 3.12460 -0.03073 -3.10579 0.02198 0.02504 -3.13038 3.06329 0.00173 -0.06505 -3.12661 0.05157 3.10739 -3.07723 -0.02141 -3.12874 -1.03625 1.06219 1.06717 -3.12353 -1.02508 -1.04693 1.04555 -3.13918 -0.00017 0.00006 -0.00003 0.00010 0.00003 0.00000 -0.00003 0.00000 -0.00006 0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00029 0.00018 0.00012 0.00017 0.00012 0.00001 -0.00004 -0.00003 0.00005 -0.00005 -0.00002 -0.00003 -0.00005 0.00000 -0.00005 -0.00011 -0.00011 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00009 -0.00007 -0.00008 -0.00009 -0.00001 -0.00003 -0.00005 -0.00007 -0.00001 -0.00005 0.00002 -0.00030 -0.00025 -0.00012 -0.00008 -0.00002 -0.00006 0.00008 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00005 -0.00010 -0.00001 -0.00014 0.00002 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-0.00002 0.00018 0.00009 -0.00008 0.00000 -0.00008 -0.00010 0.00019 -0.00006 -0.00013 -0.00025 -0.00005 0.00013 0.00034 0.00012 0.00025 -0.00011 -0.00003 -0.00013 -0.00011 -0.00021 0.00003 -0.00014 -0.00012 0.00042 -0.00001 0.00108 0.00080 -0.00042 -0.00058 -0.00040 -0.00090 -0.00071 -0.00097 -0.00075 -0.00068 -0.00039 -0.00040 -0.00040 0.00137 0.00135 0.00136 0.00088 0.00091 0.00090 -0.00085 -0.00081 -0.00082 -0.00004 -0.00025 -0.00021 0.00016 -0.00005 -0.00001 0.00048 0.00012 0.00028 -0.00008 -0.00015 -0.00008 0.00005 0.00012 0.00015 0.00020 0.00044 0.00032 0.00037 0.00060 0.00032 0.00037 0.00061 -0.00104 -0.00128 -0.00103 -0.00068 -0.00091 -0.00067 0.00005 0.00020 -0.00031 -0.00016 -0.00027 0.00002 -0.00035 -0.00006 0.00020 0.00002 0.00005 -0.00012 0.00003 0.00021 -0.00025 -0.00006 -0.00132 -0.00112 -0.00117 -0.00110 -0.00090 -0.00094 -0.00158 -0.00139 -0.00143 2.66260 2.78717 2.66407 2.78980 2.79211 2.78952 1.93959 2.88156 2.67764 2.68013 2.91372 2.09357 2.09347 2.88357 2.67478 2.08819 2.11623 2.12060 2.09160 2.66868 2.06995 2.65881 2.07156 2.70151 2.88515 2.09755 2.09658 2.08863 2.08483 2.08564 2.09401 2.08073 2.08330 2.05244 2.04578 1.97579 1.97760 1.96365 2.10802 2.09391 2.08117 1.94267 1.91012 1.92462 1.88946 1.92116 1.87416 2.11999 2.07709 2.08555 1.89237 1.89831 1.96691 1.92206 1.90594 1.87828 1.94456 1.96517 1.89661 1.88202 1.91060 1.86271 2.12300 2.06475 2.09538 2.13105 2.10892 2.04314 2.16878 2.03657 2.07776 2.04348 2.16076 2.07595 1.86581 1.91264 1.90703 1.94074 1.94303 1.89426 1.92042 1.93024 1.93389 1.89434 1.89200 1.89192 1.92747 1.83163 1.93865 1.91527 1.91929 1.92995 0.06711 -3.06124 3.09590 -1.08221 0.99123 2.23680 -0.98891 -1.03132 -3.09419 1.10297 -1.18319 3.00997 0.92872 2.83699 0.74697 -1.33428 0.84741 -1.26966 2.95386 3.11747 1.00040 -1.05927 -0.34275 1.74505 -2.48021 2.81226 -1.38312 0.67481 0.03180 3.13744 -3.12312 -0.01747 3.12605 -0.00488 -0.00233 -3.13326 0.87723 2.95233 -1.27195 -1.22281 0.85229 2.91120 3.01667 -1.19141 0.86750 -0.26129 1.90355 -2.35951 2.91642 -1.20193 0.81820 0.01792 -3.13726 3.12429 -0.03089 -3.10606 0.02200 0.02469 -3.13044 3.06349 0.00176 -0.06500 -3.12673 0.05160 3.10761 -3.07748 -0.02147 -3.13006 -1.03738 1.06103 1.06607 -3.12443 -1.02602 -1.04852 1.04417 -3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000025 0.003674 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.078754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 11 13 12 15 7 8 22 5 6 9 7 16 17 8 10 18 19 20 21 11 23 12 24 12 14 25 26 27 28 29 30 31 32 1.4091 1.4748 1.4097 1.4762 1.4773 1.476 1.0264 1.5249 1.417 1.4182 1.542 1.1079 1.1078 1.526 1.4154 1.105 1.12 1.1223 1.1069 1.4123 1.0954 1.407 1.0963 1.4296 1.5268 1.11 1.1095 1.1053 1.1033 1.1037 1.1082 1.1011 1.1025 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 7 7 8 5 5 6 4 4 4 7 7 16 4 4 8 3 3 3 5 5 18 3 3 3 6 6 20 4 4 11 6 6 12 1 1 9 2 2 10 1 1 1 14 14 25 13 13 13 27 27 28 2 2 2 30 30 31 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 8 22 22 6 9 9 7 16 17 16 17 17 8 10 10 5 18 19 18 19 19 6 20 21 20 21 21 11 23 23 12 24 24 9 12 12 10 11 11 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.5994 117.2255 113.2397 113.336 112.5392 120.7835 119.9785 119.2336 111.3011 109.4472 110.2696 108.2677 110.0715 107.3783 121.4701 119.0104 119.4884 108.4291 108.761 112.7119 110.1249 109.1919 107.6116 111.4116 112.6109 108.6703 107.8271 109.4683 106.7161 121.6479 118.3164 120.033 122.1093 120.8335 117.0528 124.2572 116.6913 119.0471 117.0872 123.8085 118.9321 106.9059 109.5937 109.2793 111.1992 111.3198 108.5136 110.0253 110.5804 110.81 108.5398 108.4112 108.4052 110.4479 104.9428 111.0847 109.7436 109.9429 110.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 11 11 11 15 15 12 12 12 8 8 8 22 22 22 7 7 7 22 22 22 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 10 10 10 4 4 8 8 4 4 23 23 6 6 24 24 1 1 9 9 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 11 11 13 13 13 12 12 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 12 14 25 26 10 11 30 31 32 5 18 19 5 18 19 6 20 21 6 20 21 7 16 17 7 16 17 8 10 8 10 11 23 11 23 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 12 24 12 24 1 12 1 12 2 11 2 11 2 10 2 10 27 28 29 27 28 29 27 28 3.7831 -175.4419 177.4058 -61.9727 56.8161 128.211 -56.6197 -59.0346 -177.2412 63.2344 -67.7695 172.4814 53.2347 162.4695 42.7204 -76.5262 48.5028 -72.7985 169.192 178.6661 57.3649 -60.6446 -19.636 99.9986 -142.0932 161.1214 -79.244 38.6642 1.7944 179.7553 -178.9574 -0.9965 179.1183 -0.2754 -0.136 -179.5298 50.2526 169.1444 -72.9023 -70.0803 48.8116 166.7648 172.824 -68.2842 49.669 -14.911 109.1384 -135.131 167.1377 -68.8129 46.9177 1.0243 -179.7629 179.0263 -1.7609 -177.9488 1.2592 1.4347 -179.3573 175.5137 0.0993 -3.7274 -179.1417 2.9549 178.0406 -176.3124 -1.2267 -179.2637 -59.373 60.8592 61.1443 -178.9649 -58.7328 -59.985 59.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776727 0.000000 6.414019 6.117462 0.000000 3.663141 4.161690 2.847615 0.000000 4.900640 5.668972 2.454562 1.507585 0.000000 4.163265 3.664080 2.490981 1.406238 2.526385 0.000000 6.160669 6.421611 1.462246 2.526773 1.529791 2.839036 0.000000 5.671951 4.900460 1.467412 2.531374 2.931357 1.509077 2.407309 0.000000 2.380796 3.662750 4.238900 1.400790 2.520274 2.426923 3.820067 3.814047 0.000000 3.662786 2.380869 3.771741 2.425316 3.809364 1.401182 4.230670 2.520125 2.790175 0.000000 1.362353 2.392654 5.090876 2.424681 3.804267 2.800962 4.938825 4.309628 1.394605 2.415073 0.000000 2.392423 1.362373 4.904199 2.799376 4.306634 2.425951 5.103127 3.805439 2.414921 1.394850 1.393085 0.000000 1.426198 3.820739 7.105493 4.282369 5.319372 4.976306 6.594249 6.440610 2.968713 4.632489 2.378227 3.459021 0.000000 2.394210 4.340770 8.535801 5.735981 6.826955 6.294260 8.084501 7.768434 4.428397 5.728085 3.604350 4.424383 1.513791 0.000000 3.403875 1.426271 6.900957 4.970353 6.445862 4.465349 7.101316 5.601350 4.463895 3.217661 3.231473 2.378343 3.998601 4.247028 0.000000 5.167161 6.083236 2.802083 2.122486 1.097460 3.110092 2.160604 3.491302 2.892764 4.324749 4.167840 4.747240 5.709110 7.192506 7.029604 0.000000 4.982252 6.138678 3.387483 2.144312 1.096498 3.337755 2.150758 3.839336 2.716829 4.507391 4.071515 4.799322 5.106244 6.613590 6.771964 1.772777 0.000000 7.028916 7.461398 2.099021 3.452932 2.153925 3.885307 1.095581 3.356204 4.651428 5.285325 5.866548 6.128786 7.413465 8.921948 8.176171 2.408840 2.535157 0.000000 6.354670 6.525887 2.110452 2.905959 2.175840 3.102533 1.097535 2.638322 4.118573 4.382508 5.150210 5.257354 6.623940 8.081273 6.993943 3.066627 2.422578 1.762394 0.000000 6.093341 5.177255 2.107701 3.117972 3.488610 2.130996 2.748815 1.097131 4.333908 2.903079 4.757626 4.178668 6.705154 7.991841 5.611959 4.253206 4.196086 3.694138 2.525043 0.000000 6.130685 4.967066 2.081830 3.337765 3.841652 2.137552 3.338772 1.095927 4.505030 2.702962 4.791568 4.059214 7.061193 8.307950 5.755038 4.203173 4.826549 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2.982240 4.378994 4.275752 4.854406 5.436426 6.929944 7.216529 0.000000 5.111578 6.267236 3.413098 2.173235 1.107838 3.390528 2.185739 3.941368 2.728678 4.556993 4.109420 4.866192 5.064326 6.564237 6.954685 1.785469 0.000000 7.187398 7.562380 2.110373 3.481575 2.184332 3.913201 1.105045 3.403044 4.699699 5.325228 5.938504 6.201389 7.409497 8.935028 8.501779 2.428183 2.580946 0.000000 6.413884 6.562869 2.171260 2.885325 2.183422 3.101308 1.119954 2.727652 4.082472 4.374287 5.136856 5.253804 6.829144 8.326284 7.326229 3.080237 2.454073 1.795641 0.000000 6.204346 5.168820 2.170660 3.202714 3.629028 2.153304 2.878581 1.122268 4.409719 2.879891 4.825520 4.189920 7.139657 8.520036 6.116902 4.350405 4.395553 3.808994 2.696358 0.000000 6.219351 4.993210 2.109421 3.358399 3.881075 2.163248 3.400342 1.106855 4.535907 2.750819 4.853878 4.114483 7.191298 8.536620 6.247952 4.184747 4.903903 4.209454 3.779616 1.788630 0.000000 7.515054 6.996480 1.026359 3.848057 3.358657 3.390808 2.106446 2.096029 5.263586 4.601041 6.122302 5.843056 8.143502 9.631561 8.124265 3.598002 4.237818 2.355516 2.620483 2.491342 2.443078 0.000000 2.762295 4.672773 4.853894 2.164498 2.723184 3.429262 4.185660 4.729751 1.095413 3.891449 2.177828 3.446575 2.560045 4.076036 5.200148 3.005538 2.530495 4.871243 4.453410 5.289918 5.463147 5.862397 0.000000 4.556100 2.563732 4.173649 3.442998 4.744167 2.189912 4.895736 2.755968 3.891994 1.096260 3.421582 2.141153 5.859871 6.955445 3.741750 5.258693 5.516162 5.950532 4.963203 2.894873 2.627200 4.815675 4.987386 0.000000 2.122513 4.850797 7.012204 4.207348 4.958566 5.194079 6.340168 6.640882 2.844702 5.133189 2.770339 4.123525 1.110045 2.188387 4.759669 5.291679 4.574816 7.057229 6.393287 7.027590 7.326166 8.021989 2.296360 6.134694 0.000000 2.118139 4.747341 6.839939 4.144034 4.908070 5.097771 6.398685 6.540155 2.818357 5.036386 2.728397 4.048953 1.109542 2.189524 5.050891 4.887774 4.798802 7.062168 6.748729 7.177607 7.031296 7.861544 2.334725 6.026019 1.801513 0.000000 3.383480 6.068016 9.219949 6.426640 7.201041 7.318256 8.667765 8.815641 5.018599 7.026171 4.601371 5.793559 2.169909 1.105282 5.776902 7.292233 6.881228 9.334351 8.844506 9.303986 9.337478 10.245075 4.485481 7.926076 2.536325 2.530400 0.000000 2.657957 4.851627 8.888106 6.167241 7.217331 6.769797 8.618575 8.281406 4.804905 6.204849 3.987100 4.881503 2.175439 1.103260 4.639791 7.287648 7.163872 9.400680 8.859596 8.805007 8.619838 9.905030 4.633554 6.963155 3.104723 2.537268 1.792844 0.000000 2.673866 4.969303 9.026214 6.215209 7.253811 6.850909 8.578965 8.369137 4.825537 6.295250 4.025969 4.956692 2.178650 1.103670 4.342623 7.563788 7.016957 9.398847 8.597690 8.693240 8.870032 10.037859 4.615617 7.070391 2.531972 3.107805 1.791728 1.790020 0.000000 3.475391 2.133071 7.155972 5.173040 6.609683 4.766136 7.230009 5.910484 4.598606 3.614505 3.430664 2.757044 4.784816 5.251804 1.108158 7.307346 6.834000 8.316451 6.964677 5.773743 6.206829 7.954804 5.355368 3.737235 4.974667 5.581354 6.297922 5.400848 4.793996 0.000000 3.855090 2.056599 8.106671 6.145882 7.659768 5.664244 8.378209 6.820912 5.479444 4.330239 4.112593 3.339335 5.196589 5.336208 1.101076 8.169313 8.007248 9.458085 8.294525 6.861719 6.870571 8.909535 6.232960 4.279086 5.721681 5.888926 6.431820 5.120054 4.948309 1.806863 0.000000 2.281036 2.136701 7.650649 5.248036 6.686005 5.182789 7.635979 6.567492 4.275307 4.108564 2.919832 2.794096 3.493955 3.652814 1.102504 7.187807 6.845104 8.665364 7.565086 6.711458 6.852754 8.563519 4.818935 4.509659 3.963684 4.319293 4.737984 3.655657 3.251405 1.810239 1.811425 0.000000 1.0253608 0.3492696 0.2678740 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= 180 180 180 181 181 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7105 LenP2D= 23498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.471839414774 -671.553065001985 -0.081225587211 -671.714019775039 -0.160954773054 -671.723835931102 -0.009816156063 -671.734353949590 -0.010518018487 -671.735270138442 -0.000916188853 -671.735291520026 -0.000021381584 -671.735295544183 -0.000004024157 -671.735284883205 0.000010660978 -671.735285037356 -0.000000154151 -671.735285125216 -0.000000087860 -671.735285169091 -0.000000043875 -671.735285176917 -0.000000007826 -671.735285177109 -0.000000000191 -671.735285177133 -0.000000000024 -671.735285177140 -0.000000000007 -671.735285177 16 6.694753936575e+02 -3.595200989578e+03 1.239701214589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81052483e-01 -3.56065505e-01 -1.69515619e+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 8 8 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 -0.027114449 0.016133040 0.020607171 -0.020781446 0.021312417 0.026480473 -0.000376138 -0.001934867 0.008594926 0.004841368 -0.003975027 0.001507593 0.001621232 0.000098423 -0.002662634 0.006043861 0.000904623 -0.002523005 0.002556539 -0.007971082 0.004616436 0.002277098 0.005389002 0.007710187 0.009594816 -0.000748299 -0.001490196 0.008513136 -0.000179483 0.000385195 0.015740457 -0.015016433 -0.001033669 0.013326923 0.003972279 -0.005043638 -0.010634091 -0.015684413 -0.012283492 -0.004656121 0.002596458 0.004917694 -0.006892252 0.003442577 -0.009035308 0.003643473 -0.003071090 0.004987923 -0.001722866 -0.006825825 -0.002326042 0.005556827 -0.003291957 0.001471520 -0.005131121 -0.002353190 -0.014737409 -0.002921391 0.007053068 -0.014170267 0.000074913 0.006742594 0.002186756 0.009720361 0.003550997 0.002829156 -0.002228192 -0.005655056 0.000611832 -0.001380981 0.006150674 0.000694325 0.006288842 0.001108633 -0.006684701 0.002592966 -0.010160555 -0.001175865 -0.002710422 -0.004985608 -0.004859574 -0.002473618 -0.002393790 0.004995251 -0.001405057 0.005850179 -0.002559884 0.005018748 0.003859625 -0.008953171 -0.003499488 0.003034084 0.003732046 -0.003483927 -0.006952000 -0.006789626 0.027114449 0.008178499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.759237766348 -671.759250981583 -0.000013215235 -671.759250067615 0.000000913968 -671.759251362014 -0.000001294399 -671.759251381358 -0.000000019344 -671.759251386493 -0.000000005135 -671.759251387076 -0.000000000583 -671.759251387101 -0.000000000025 -671.759251387119 -0.000000000018 -671.759251387 9 6.684222825562e+02 -3.556874156581e+03 1.221353430716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785874 -18.765469 -13.975622 -9.955446 -9.954418 -9.946170 -9.925446 -9.918464 -9.916592 -9.902427 -9.899303 -9.895313 -9.894244 -9.891059 -9.890449 -0.963101 -0.935372 -0.824690 -0.765448 -0.706557 -0.697355 -0.669660 -0.655397 -0.611498 -0.591926 -0.561969 -0.549361 -0.531354 -0.490860 -0.468364 -0.456034 -0.430302 -0.428564 -0.418651 -0.401786 -0.390417 -0.386003 -0.380873 -0.373453 -0.366520 -0.354828 -0.347780 -0.343499 -0.340124 -0.329690 -0.326387 -0.308985 -0.296864 -0.289598 -0.283645 -0.266281 -0.253231 -0.224614 -0.197983 -0.171739 -0.161455 -0.025008 -0.012608 0.042131 0.067832 0.073721 0.085033 0.092801 0.105021 0.107541 0.114821 0.121402 0.126692 0.129660 0.148163 0.152078 0.158592 0.161052 0.167794 0.171403 0.179655 0.182812 0.184734 0.187986 0.190061 0.194554 0.199255 0.212204 0.218109 0.225677 0.231981 0.237915 0.245392 0.255558 0.270284 0.275068 0.282298 0.283784 0.300230 0.305354 0.306394 0.321685 0.323421 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85936 0.94229 0.91310 1.05356 1.06291 1.31337 0.28176 0.24901 0.47506 1.13232 0.85942 0.94170 0.90764 1.09602 1.17952 1.15278 0.25793 0.37599 0.38642 1.15933 0.83108 0.83020 0.75390 0.94379 0.93796 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0.51010 0.25738 0.51290 0.28387 0.51703 0.26816 0.51220 0.29946 0.51009 0.29736 0.51474 0.25218 0.50753 0.22537 0.51688 0.23673 0.51220 0.23555 0.51504 0.28127 0.51429 0.27423 0.50769 0.28411 0.50817 0.25642 0.50893 0.26553 0.51292 0.28022 0.51461 0.25905 0.50943 0.23466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 -0.282748 -0.289747 -0.312343 0.326278 -0.496686 0.303447 -0.434651 -0.519318 -0.542744 -0.521550 0.246865 0.167538 -0.234742 -0.689374 -0.523934 0.232517 0.203226 0.214807 0.188348 0.192548 0.233085 0.267103 0.246388 0.252250 0.203694 0.211481 0.208194 0.235406 0.225540 0.206864 0.226344 0.255915 0.00000 5.49430069e-02 -8.00257427e-01 -9.10405427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1397 -2.0341 -2.3140 3.0841 -73.9192 -82.7110 -93.2357 6.0331 0.8035 -1.6442 9.3694 0.5776 -9.9470 6.0331 0.8035 -1.6442 27.0942 -20.1058 42.0950 -6.1511 -3.5653 -4.3923 -6.4946 -2.9335 5.8738 11.4395 -3448.6392 -1322.5881 -203.5650 41.2261 -64.6142 9.8523 -32.5861 -63.3584 -23.3557 -771.0662 -699.2676 -258.0570 -7.2771 8.2818 3.9972 0 -671.7592514 4.465E-9 5.005E-5 6.9659162,0.4294655,-7.3953817,4.4854918,0.5973983,-1.2224477 C01 [X(C12H17N1O2)] 0.054943 -0.8002574 -0.9104054 @ 0.000194109 0.000087118 -0.000021082 0.000098420 -0.000036111 0.000055823 0.000047912 0.000016283 0.000068268 0.000037364 0.000099182 -0.000015844 0.000017896 -0.000021941 -0.000012384 0.000032351 -0.000061625 0.000021960 -0.000035083 -0.000047564 -0.000059811 -0.000033215 0.000024164 -0.000055098 -0.000138316 -0.000033633 -0.000027872 -0.000074231 0.000081280 0.000007476 -0.000134411 0.000022685 0.000030635 0.000048381 -0.000081681 0.000017740 0.000005418 -0.000110895 0.000005479 0.000052471 -0.000037412 0.000027658 -0.000113883 -0.000043774 -0.000147206 0.000004495 0.000022279 -0.000008344 0.000004638 0.000016652 0.000007695 -0.000015853 -0.000000729 -0.000015567 0.000013125 0.000006210 0.000052433 0.000002583 -0.000045688 0.000029185 -0.000003919 -0.000010237 -0.000015681 -0.000026914 0.000006057 -0.000031169 0.000051675 0.000012003 0.000011606 0.000013489 -0.000027949 -0.000011674 -0.000029848 0.000029006 0.000027037 -0.000023305 0.000045466 -0.000020274 -0.000011713 0.000025521 -0.000001972 -0.000016405 -0.000002565 -0.000013728 -0.000004114 0.000004044 0.000010855 0.000010587 0.000026602 0.000054819 -0.000001834 -0.000000250 -0.000009386 0.000028130 0.000037504 0.000038422 190.13389999999993 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000022662 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15028.inp" -scrdir="/scratch/" chk=000022662-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 000022662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000048 0.012166 0.003791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.475893e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3391967323 184 428 184 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848997 0.000000 6.510951 6.161204 0.000000 3.784735 4.256567 2.829298 0.000000 5.042633 5.781053 2.449565 1.524853 0.000000 4.258569 3.722879 2.480264 1.417015 2.558286 0.000000 6.282850 6.501284 1.477314 2.532015 1.541960 2.854617 0.000000 5.783345 4.938724 1.475994 2.567936 2.994368 1.525989 2.466126 0.000000 2.494054 3.767093 4.241850 1.418212 2.549051 2.445843 3.836313 3.859150 0.000000 3.704780 2.402773 3.785933 2.440620 3.848113 1.415398 4.255617 2.541336 2.796136 0.000000 1.409076 2.504783 5.127008 2.471354 3.859882 2.851456 4.982860 4.376975 1.412255 2.443322 0.000000 2.416424 1.409708 4.941546 2.850964 4.375709 2.469848 5.152347 3.852846 2.449270 1.407017 1.429642 0.000000 1.474754 4.319572 7.118394 4.308287 5.237546 5.151239 6.650503 6.652569 2.891807 4.907866 2.466952 3.760999 0.000000 2.411551 4.992973 8.607319 5.803670 6.763703 6.544414 8.173926 8.064275 4.390816 6.109151 3.735080 4.816862 1.526798 0.000000 2.951422 1.476151 7.278606 5.168798 6.664298 4.810378 7.429307 6.059948 4.457809 3.571541 3.116994 2.463805 4.331125 4.684423 0.000000 5.368483 6.222276 2.760144 2.162755 1.107889 3.142259 2.162414 3.513569 2.982240 4.378994 4.275752 4.854407 5.436427 6.929945 7.216529 0.000000 5.111578 6.267236 3.413098 2.173235 1.107839 3.390528 2.185739 3.941368 2.728678 4.556993 4.109420 4.866193 5.064326 6.564237 6.954685 1.785469 0.000000 7.187398 7.562379 2.110372 3.481574 2.184331 3.913201 1.105045 3.403044 4.699699 5.325228 5.938503 6.201389 7.409497 8.935028 8.501779 2.428183 2.580946 0.000000 6.413884 6.562870 2.171260 2.885325 2.183423 3.101309 1.119954 2.727653 4.082473 4.374288 5.136856 5.253805 6.829144 8.326285 7.326229 3.080237 2.454073 1.795640 0.000000 6.204345 5.168820 2.170661 3.202713 3.629028 2.153304 2.878580 1.122269 4.409719 2.879891 4.825520 4.189920 7.139657 8.520036 6.116902 4.350405 4.395553 3.808993 2.696358 0.000000 6.219350 4.993210 2.109421 3.358399 3.881075 2.163248 3.400342 1.106855 4.535908 2.750820 4.853878 4.114483 7.191298 8.536620 6.247952 4.184747 4.903903 4.209453 3.779617 1.788631 0.000000 7.515053 6.996479 1.026358 3.848056 3.358657 3.390808 2.106446 2.096028 5.263586 4.601040 6.122301 5.843056 8.143502 9.631561 8.124264 3.598001 4.237818 2.355516 2.620483 2.491342 2.443077 0.000000 2.762294 4.672772 4.853894 2.164499 2.723185 3.429261 4.185660 4.729751 1.095413 3.891448 2.177829 3.446576 2.560045 4.076036 5.200148 3.005538 2.530495 4.871243 4.453410 5.289918 5.463148 5.862397 0.000000 4.556100 2.563732 4.173650 3.442998 4.744168 2.189913 4.895737 2.755968 3.891995 1.096260 3.421582 2.141153 5.859871 6.955445 3.741750 5.258693 5.516163 5.950532 4.963204 2.894873 2.627201 4.815675 4.987386 0.000000 2.122514 4.850797 7.012204 4.207349 4.958567 5.194079 6.340168 6.640882 2.844701 5.133189 2.770340 4.123525 1.110045 2.188387 4.759669 5.291679 4.574817 7.057229 6.393288 7.027590 7.326166 8.021989 2.296360 6.134694 0.000000 2.118140 4.747341 6.839939 4.144035 4.908070 5.097771 6.398686 6.540155 2.818357 5.036386 2.728398 4.048954 1.109543 2.189524 5.050892 4.887775 4.798802 7.062168 6.748729 7.177607 7.031296 7.861544 2.334726 6.026020 1.801513 0.000000 3.383481 6.068016 9.219950 6.426640 7.201042 7.318255 8.667764 8.815641 5.018599 7.026171 4.601371 5.793559 2.169909 1.105282 5.776902 7.292233 6.881228 9.334350 8.844506 9.303985 9.337478 10.245075 4.485481 7.926076 2.536325 2.530400 0.000000 2.657957 4.851627 8.888107 6.167241 7.217331 6.769797 8.618575 8.281406 4.804905 6.204848 3.987100 4.881502 2.175439 1.103260 4.639791 7.287648 7.163873 9.400680 8.859597 8.805007 8.619838 9.905030 4.633554 6.963155 3.104724 2.537268 1.792845 0.000000 2.673866 4.969303 9.026214 6.215209 7.253812 6.850909 8.578964 8.369137 4.825536 6.295250 4.025969 4.956691 2.178649 1.103670 4.342623 7.563788 7.016957 9.398847 8.597690 8.693240 8.870033 10.037859 4.615616 7.070391 2.531972 3.107804 1.791727 1.790020 0.000000 3.475391 2.133072 7.155972 5.173039 6.609684 4.766135 7.230008 5.910484 4.598606 3.614504 3.430664 2.757043 4.784816 5.251804 1.108158 7.307346 6.834000 8.316451 6.964678 5.773743 6.206829 7.954804 5.355368 3.737235 4.974668 5.581355 6.297922 5.400848 4.793997 0.000000 3.855090 2.056600 8.106672 6.145883 7.659769 5.664244 8.378209 6.820912 5.479445 4.330239 4.112593 3.339334 5.196589 5.336208 1.101077 8.169313 8.007249 9.458085 8.294526 6.861720 6.870571 8.909535 6.232961 4.279086 5.721681 5.888927 6.431821 5.120054 4.948309 1.806863 0.000000 2.281035 2.136701 7.650649 5.248036 6.686005 5.182788 7.635979 6.567492 4.275307 4.108563 2.919832 2.794095 3.493954 3.652813 1.102504 7.187807 6.845104 8.665364 7.565086 6.711458 6.852754 8.563518 4.818934 4.509659 3.963683 4.319293 4.737984 3.655657 3.251405 1.810239 1.811426 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,13,5,7,9,10,8,4,6,12,11,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32OONC3CC3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s6;s1s9;s2s10s11;s1;s13;s2;s5;s5;s7;s7;s8;s8;s3;s9;s10;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0253609 0.3492696 0.2678740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7105 LenP2D= 23498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.512746642631 -671.576624546541 -0.063877903910 -671.723004102994 -0.146379556453 -671.740760662179 -0.017756559185 -671.757949523485 -0.017188861306 -671.759234469609 -0.001284946124 -671.759274818279 -0.000040348670 -671.759286754465 -0.000011936186 -671.759270761805 0.000015992660 -671.759270596201 0.000000165604 -671.759271078318 -0.000000482117 -671.759271148866 -0.000000070547 -671.759271161559 -0.000000012694 -671.759271162023 -0.000000000463 -671.759271162046 -0.000000000023 -671.759271162062 -0.000000000017 -671.759271162 16 6.684221099646e+02 -3.556873815009e+03 1.221353237150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023839. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 3.10D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.24D+02 2.33D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 3.69D-01 5.47D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.05D-04 9.12D-04. 54 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 6.76D-09 8.14D-06. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 5.62D-13 8.49D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.02D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.253 2.282 153.397 1.444 -2.377 88.138 314.623 7.671 281.513 3.165 -11.290 145.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.800S 2017-04-30T11:46:28.000+02:00 -18.78588 -18.76547 -13.97562 -9.95545 -9.95442 -9.94618 -9.92545 -9.91847 -9.91659 -9.90244 -9.89931 -9.89532 -9.89425 -9.89106 -9.89046 -0.96310 -0.93537 -0.82469 -0.76545 -0.70656 -0.69736 -0.66966 -0.65540 -0.61150 -0.59193 -0.56197 -0.54936 -0.53136 -0.49086 -0.46837 -0.45603 -0.43030 -0.42857 -0.41865 -0.40179 -0.39042 -0.38600 -0.38087 -0.37345 -0.36652 -0.35483 -0.34778 -0.34350 -0.34013 -0.32969 -0.32639 -0.30899 -0.29686 -0.28960 -0.28365 -0.26628 -0.25324 -0.22461 -0.19798 -0.17174 -0.16145 -0.02501 -0.01261 0.04213 0.06783 0.07372 0.08503 0.09279 0.10502 0.10754 0.11482 0.12140 0.12667 0.12966 0.14816 0.15207 0.15859 0.16105 0.16779 0.17140 0.17965 0.18281 0.18473 0.18798 0.19006 0.19456 0.19926 0.21221 0.21811 0.22567 0.23198 0.23790 0.24540 0.25555 0.27028 0.27507 0.28228 0.28379 0.30022 0.30535 0.30639 0.32164 0.32341 0.33392 0.33903 0.34953 0.35608 0.36524 0.37705 0.38350 0.38698 0.40762 0.41265 0.41979 0.42391 0.43591 0.44515 0.45240 0.46270 0.47379 0.48124 0.49425 0.51014 0.52029 0.54379 0.56565 0.58902 0.60533 0.61546 0.62291 0.65917 0.68584 0.71055 0.74124 0.77323 0.79500 0.81802 0.82162 0.84362 0.86246 0.87607 0.88397 0.89635 0.91824 0.93694 0.95619 0.96159 0.97682 1.00459 1.00859 1.02672 1.05156 1.06885 1.06940 1.07434 1.08966 1.10349 1.11165 1.12072 1.13950 1.14607 1.16333 1.19103 1.20276 1.23248 1.25309 1.28550 1.31340 1.34078 1.42168 1.43845 1.50313 1.75452 1.81222 22.30564 22.50316 22.53516 22.54366 22.57418 22.61869 22.62485 22.63625 22.68364 22.71912 22.74425 22.82461 31.50462 41.57179 41.57356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 -0.282733 -0.289781 -0.312268 0.326187 -0.496757 0.303379 -0.434709 -0.519309 -0.542766 -0.521605 0.246870 0.167726 -0.234735 -0.689406 -0.523925 0.232547 0.203249 0.214822 0.188363 0.192549 0.233087 0.267091 0.246406 0.252258 0.203693 0.211482 0.208200 0.235413 0.225548 0.206853 0.226340 0.255932 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 O O N C C C C C C C C C C C C -0.282733 -0.289781 -0.045177 0.326187 -0.060961 0.303379 -0.031524 -0.093673 -0.296360 -0.269347 0.246870 0.167726 0.180440 -0.020245 0.165200 0.00000 -3.10736458e-02 -8.33512084e-01 8.81319873e-01 1.98253378e+02 2.28209048e+00 1.53396999e+02 1.44398011e+00 -2.37701107e+00 8.81383796e+01 -0.0001 0.0007 0.0007 4.7955 6.2456 9.4176 49.0329 63.9822 87.5808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.0128 63.9236 87.5781 106.7403 109.9181 113.6419 153.0097 187.2948 213.6546 240.8264 244.8539 291.1265 298.9738 308.8645 321.3137 384.4096 413.6471 441.3230 473.3872 499.4926 539.8929 590.2822 635.8021 644.7444 718.5511 724.7873 738.4388 776.6465 823.6710 853.1435 876.6079 883.3157 901.3849 932.0005 953.2308 991.8280 998.8101 1036.3652 1065.9053 1099.4136 1111.8944 1114.8981 1136.5046 1151.0156 1155.6475 1182.1691 1185.8251 1198.1260 1200.9191 1250.3412 1253.6447 1261.9922 1277.8346 1295.8195 1322.4744 1364.5573 1375.8268 1387.6510 1398.8147 1402.1287 1435.4468 1440.3785 1447.6193 1455.2519 1460.7841 1466.6830 1477.4884 1478.3937 1483.5002 1489.2041 1506.4874 1585.4308 1618.8776 2821.5372 2856.4542 2952.2927 2967.7528 2973.3545 2995.4327 3007.0710 3010.0883 3027.7418 3042.4666 3074.9233 3092.6994 3104.0701 3120.6064 3135.4293 3138.8993 3473.4312 3.1851 2.8356 2.3075 3.0505 2.0010 2.7712 1.3842 2.5545 3.3081 1.2765 3.5778 3.2820 3.0526 3.9917 2.7151 3.8890 3.5308 3.1384 3.6795 3.1214 2.9760 3.5788 3.7901 3.7589 3.0377 3.6561 2.8278 3.6271 1.1836 1.4151 2.5575 1.5739 2.5394 2.5875 3.6981 1.8671 2.6278 2.7353 1.9962 3.3233 1.2593 2.1185 1.4366 1.7456 1.9845 1.2655 1.7031 2.9229 1.2730 1.2090 1.4258 1.1535 3.6358 1.3720 1.6205 1.4660 2.2467 2.2735 1.4194 2.2720 1.4026 1.1175 1.3128 1.0609 1.0404 1.1065 1.0796 1.1101 1.0627 1.1538 2.4856 7.9335 7.0435 1.0717 1.0714 1.0555 1.0354 1.0593 1.0361 1.0858 1.1071 1.1001 1.0904 1.0965 1.0989 1.1013 1.1041 1.0906 1.0906 1.0754 0.0045 0.0068 0.0104 0.0205 0.0142 0.0211 0.0191 0.0528 0.0890 0.0436 0.1264 0.1639 0.1608 0.2244 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