Gaussian 09 GINC-KIMIK2073 CBGUSER 000226916 EM64L-G09RevD.01 8-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 174.13449999999995 0 1 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29856.inp" -scrdir="/scratch/" chk=000226916.chk nprocshared=4 mem=3800MB #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 000226916 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 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 7 4 7 21 4 5 15 16 17 18 8 19 20 7 9 10 22 23 24 11 12 13 25 14 26 27 28 29 14 30 31 1.2281 1.4367 1.3905 1.0161 1.525 1.5304 1.0972 1.0966 1.0952 1.0955 1.5208 1.0961 1.0954 1.4856 1.3802 1.3812 1.0947 1.0946 1.0946 1.395 1.4941 1.3949 1.0862 1.3948 1.0868 1.0956 1.0944 1.0949 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 4 5 5 15 2 2 2 3 3 17 3 3 3 8 8 19 7 7 9 1 1 2 5 5 5 22 22 23 6 6 11 6 6 13 9 9 14 9 9 9 27 27 28 10 10 14 11 11 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 21 21 5 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 9 10 10 2 6 6 22 23 24 23 24 24 11 12 12 13 25 25 14 26 26 27 28 29 28 29 29 14 30 30 13 31 31 122.7039 118.1615 119.1307 112.5922 109.6461 108.6863 109.267 109.4577 107.0355 112.4315 107.3246 109.1689 110.4139 109.592 107.7773 111.4116 109.7732 110.4876 109.0721 108.7763 107.2134 120.1113 117.808 122.0807 124.6038 119.2453 116.1411 110.9661 110.2574 111.0275 108.0871 108.3321 108.0648 118.9609 122.1446 118.8945 118.9449 121.4385 119.6166 120.0101 120.9615 119.0284 111.7866 110.4214 110.7285 107.414 107.0149 109.3478 120.0087 119.9979 119.9933 119.9946 120.0147 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 21 21 21 4 4 21 21 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 6 6 6 11 11 11 6 6 25 25 9 9 26 26 10 10 30 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 17 18 3 17 18 1 6 1 6 2 17 18 2 17 18 2 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 1 2 1 2 11 12 11 12 13 25 13 25 14 26 14 26 27 28 29 27 28 29 14 30 14 30 13 31 13 31 11 31 11 31 89.9956 -148.3997 -31.8458 -89.2772 32.3276 148.8815 0.0036 -178.8428 179.2696 0.4232 61.1265 -58.7008 -177.2729 -60.746 179.4266 60.8545 -177.4334 62.7393 -55.8328 177.5373 56.6107 -61.4254 -60.3756 178.6978 60.6616 56.5373 -64.3893 177.5745 60.3918 -179.8845 -60.1493 -178.2722 -58.5486 61.1867 -61.6403 58.0834 177.8186 -88.9369 89.9748 91.0883 -90.0 -179.9862 -0.0225 -0.0125 179.9512 179.9746 -0.0265 0.0003 179.9992 0.0222 179.9455 -179.9427 -0.0194 174.97 -65.5101 55.7476 -5.0662 114.4536 -124.2887 0.0022 -179.9991 -179.9967 0.002 -0.0199 179.9711 -179.9447 0.0464 0.0076 -179.9834 -179.9911 0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6500 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00365 0.00439 0.00471 0.00545 0.00759 0.01212 0.01695 0.01962 0.02048 0.02156 0.02158 0.02161 0.02170 0.02209 0.02318 0.02393 0.03492 0.03599 0.04274 0.04442 0.04840 0.04881 0.05358 0.05544 0.05633 0.07123 0.07223 0.08334 0.08615 0.09819 0.12213 0.12468 0.13103 0.15511 0.15901 0.15972 0.15982 0.15995 0.16002 0.16008 0.16015 0.16087 0.16128 0.16283 0.21851 0.21996 0.22029 0.22120 0.22299 0.22599 0.24579 0.24959 0.25117 0.27996 0.29536 0.30083 0.30654 0.31786 0.33306 0.33977 0.34062 0.34097 0.34140 0.34164 0.34223 0.34245 0.34269 0.34282 0.34320 0.34415 0.34802 0.35180 0.35211 0.35277 0.35354 0.37877 0.39490 0.43080 0.44115 0.45082 0.46343 0.47279 0.47613 0.49411 0.51274 0.83522 RFO step: Lambda=-7.26165681D-09. 1 2 0.00026378 0.00000009 0.00000017 0.00000016 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 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 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 2.40585 2.78653 2.62605 1.92917 2.92453 2.92046 2.09162 2.09644 2.09223 2.08633 2.91818 2.09781 2.09591 2.85551 2.70213 2.68429 2.09015 2.08897 2.09065 2.67914 2.86814 2.66661 2.07230 2.67043 2.07197 2.08556 2.08931 2.08463 2.66865 2.06998 2.07075 2.12307 2.08220 2.07084 1.99115 1.89384 1.88499 1.92133 1.90666 1.86114 1.98193 1.88987 1.86489 1.92334 1.90805 1.89311 1.96361 1.90824 1.91140 1.91137 1.90532 1.86108 2.10788 2.08074 2.09373 2.12219 2.15309 2.00780 1.93455 1.94686 1.93662 1.88276 1.87790 1.88250 2.05879 2.13302 2.09134 2.11387 2.08403 2.08448 2.12743 2.07069 2.08506 1.93340 1.94900 1.93254 1.89120 1.90741 1.84775 2.08153 2.09772 2.10388 2.09085 2.09337 2.09894 1.53711 -2.60398 -0.56796 -1.47526 0.66684 2.70286 -0.01025 3.11691 3.00293 -0.15310 1.12806 -0.99549 -3.07457 -1.02069 3.13895 1.05988 -3.03180 1.12784 -0.95123 3.12931 1.00162 -1.03165 -1.02014 3.13536 1.10209 1.01799 -1.10970 3.14021 1.04545 -3.13940 -1.03998 -3.11182 -1.01349 1.08594 -1.08023 1.01811 3.11753 -0.71202 2.44429 2.38564 -0.74123 3.11673 -0.03322 0.01938 -3.13056 -3.10888 -0.01054 -0.01085 3.08750 -0.01466 3.12949 3.13507 -0.00396 -3.05336 -0.94364 1.11070 0.07974 2.18945 -2.03939 -0.00320 3.12756 -3.10153 0.02922 0.00093 -3.13344 3.13994 0.00557 0.00817 -3.14067 -3.12255 0.01180 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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-0.00001 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00005 0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00003 -0.00005 0.00010 0.00005 -0.00006 -0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00007 0.00009 -0.00002 -0.00003 0.00004 -0.00001 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00008 0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00044 0.00040 0.00049 -0.00071 -0.00075 -0.00066 -0.00045 -0.00028 0.00070 0.00087 -0.00001 -0.00006 0.00000 0.00007 0.00003 0.00008 0.00002 -0.00002 0.00003 0.00012 0.00010 0.00008 0.00004 0.00002 0.00000 0.00005 0.00004 0.00001 0.00012 0.00011 0.00013 0.00011 0.00010 0.00012 0.00018 0.00017 0.00019 0.00013 -0.00004 0.00024 0.00007 0.00011 0.00000 0.00000 -0.00012 -0.00009 -0.00019 0.00002 -0.00008 0.00000 0.00002 0.00011 0.00013 0.00019 0.00015 0.00016 0.00007 0.00003 0.00004 -0.00003 0.00001 0.00007 0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00001 2.40583 2.78650 2.62601 1.92916 2.92456 2.92050 2.09161 2.09644 2.09223 2.08634 2.91820 2.09779 2.09590 2.85552 2.70214 2.68426 2.09014 2.08897 2.09064 2.67918 2.86816 2.66660 2.07232 2.67042 2.07196 2.08556 2.08931 2.08461 2.66867 2.06998 2.07075 2.12312 2.08223 2.07089 1.99113 1.89381 1.88505 1.92129 1.90666 1.86117 1.98188 1.88996 1.86494 1.92329 1.90801 1.89311 1.96356 1.90824 1.91138 1.91141 1.90532 1.86111 2.10781 2.08083 2.09371 2.12217 2.15313 2.00780 1.93450 1.94689 1.93662 1.88277 1.87792 1.88250 2.05879 2.13311 2.09126 2.11390 2.08407 2.08441 2.12744 2.07067 2.08508 1.93337 1.94897 1.93257 1.89120 1.90743 1.84775 2.08154 2.09772 2.10388 2.09083 2.09341 2.09892 1.53755 -2.60357 -0.56747 -1.47597 0.66609 2.70219 -0.01070 3.11663 3.00363 -0.15223 1.12805 -0.99554 -3.07457 -1.02061 3.13898 1.05996 -3.03177 1.12782 -0.95120 3.12943 1.00173 -1.03157 -1.02009 3.13539 1.10208 1.01804 -1.10966 3.14022 1.04557 -3.13929 -1.03985 -3.11171 -1.01338 1.08606 -1.08005 1.01828 3.11772 -0.71190 2.44424 2.38588 -0.74116 3.11684 -0.03322 0.01938 -3.13068 -3.10897 -0.01073 -0.01083 3.08741 -0.01467 3.12951 3.13518 -0.00383 -3.05317 -0.94349 1.11086 0.07981 2.18948 -2.03934 -0.00323 3.12757 -3.10146 0.02934 0.00092 -3.13345 3.13991 0.00553 0.00819 -3.14064 -3.12257 0.01179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000830 0.000264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.652555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 7 4 7 21 4 5 15 16 17 18 8 19 20 7 9 10 22 23 24 11 12 13 25 14 26 27 28 29 14 30 31 1.2731 1.4746 1.3896 1.0209 1.5476 1.5454 1.1068 1.1094 1.1072 1.104 1.5442 1.1101 1.1091 1.5111 1.4299 1.4205 1.1061 1.1054 1.1063 1.4177 1.5178 1.4111 1.0966 1.4131 1.0964 1.1036 1.1056 1.1031 1.4122 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 4 5 5 15 2 2 2 3 3 17 3 3 3 8 8 19 7 7 9 1 1 2 5 5 5 22 22 23 6 6 11 6 6 13 9 9 14 9 9 9 27 27 28 10 10 14 11 11 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 21 21 5 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 9 10 10 2 6 6 22 23 24 23 24 24 11 12 12 13 25 25 14 26 26 27 28 29 28 29 29 14 30 30 13 31 31 121.6431 119.3015 118.6504 114.0844 108.5089 108.0017 110.0843 109.2436 106.6356 113.5562 108.2813 106.8502 110.1995 109.323 108.4672 112.5067 109.334 109.5152 109.5132 109.1669 106.632 120.7726 119.2178 119.9618 121.5926 123.3632 115.0387 110.8416 111.547 110.9604 107.874 107.5955 107.8593 117.96 122.2133 119.8249 121.1161 119.4062 119.4318 121.8928 118.6419 119.4652 110.7757 111.6696 110.7263 108.3577 109.2865 105.8682 119.2631 120.1905 120.5434 119.7971 119.9414 120.2602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 21 21 21 4 4 21 21 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 6 6 6 11 11 11 6 6 25 25 9 9 26 26 10 10 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 17 18 3 17 18 1 6 1 6 2 17 18 2 17 18 2 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 1 2 1 2 11 12 11 12 13 25 13 25 14 26 14 26 27 28 29 27 28 29 14 30 14 30 13 31 13 31 11 31 11 88.0698 -149.1969 -32.5417 -84.5262 38.2071 154.8623 -0.5875 178.5856 172.0552 -8.7718 64.633 -57.0372 -176.1596 -58.481 179.8488 60.7264 -173.7091 64.6207 -54.5017 179.2964 57.3888 -59.1093 -58.4495 179.643 63.1449 58.3264 -63.5812 179.9207 59.8999 -179.8743 -59.5864 -178.2943 -58.0684 62.2195 -61.8924 58.3334 178.6213 -40.796 140.0473 136.6874 -42.4693 178.5752 -1.9031 1.1105 -179.3679 -178.1257 -0.6037 -0.6216 176.9005 -0.8402 179.3068 179.6264 -0.2267 -174.9444 -54.0667 63.6387 4.5686 125.4463 -116.8484 -0.1832 179.1957 -177.7046 1.6743 0.0533 -179.5328 179.9052 0.319 0.4679 -179.9473 -178.9087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319759 0.000000 3.544431 2.462082 0.000000 2.871027 1.436746 1.524969 0.000000 4.583056 3.004927 1.530402 2.541815 0.000000 2.344797 2.441414 4.575671 3.797851 4.952474 0.000000 1.228149 1.390450 3.320841 2.481194 4.034905 1.485590 0.000000 5.644842 4.418386 2.520756 3.886712 1.520781 6.149176 5.267259 0.000000 3.200584 3.281733 5.003998 4.598997 5.097426 1.380192 2.483788 6.066433 0.000000 3.184846 3.251489 5.623771 4.575383 6.034074 1.381210 2.455442 7.340249 2.416119 0.000000 4.458020 4.520251 6.348667 5.898801 6.303328 2.390739 3.758183 7.234498 1.395025 2.789713 0.000000 3.423105 3.503566 4.469137 4.539368 4.429562 2.516257 2.920493 5.090442 1.494082 3.793616 2.488496 0.000000 4.446733 4.498208 6.847601 5.880269 7.081983 2.391311 3.739453 8.331311 2.789808 1.394902 2.415792 4.283704 0.000000 4.963815 5.016415 7.157480 6.442725 7.198324 2.760944 4.246338 8.284970 2.416182 2.416051 1.394800 3.775123 1.394791 0.000000 3.101853 2.730197 1.097179 2.157406 2.157326 4.363992 3.133782 2.760146 4.641686 5.545393 6.016512 3.921597 6.738099 6.937307 0.000000 4.286153 3.387851 1.096605 2.144675 2.159342 5.579653 4.239991 2.732408 6.072330 6.565301 7.428561 5.515820 7.836484 8.212864 1.763892 0.000000 3.829085 2.049575 2.165638 1.095170 2.787046 4.452392 3.296450 4.183324 5.309361 5.028418 6.515415 5.364604 6.288442 6.937390 3.069484 2.501153 0.000000 2.574338 2.073196 2.155500 1.095549 3.482360 4.065757 2.621778 4.671104 5.017162 4.727364 6.331834 5.037905 6.104687 6.792615 2.491434 2.444205 1.769823 0.000000 5.233205 3.326865 2.163017 2.762851 1.096132 5.454412 4.570931 2.145617 5.725814 6.369811 6.861165 5.250463 7.406835 7.623119 3.065163 2.519553 2.557389 3.753658 0.000000 4.347186 2.709818 2.171508 2.810937 1.095376 4.250569 3.612806 2.141260 4.216703 5.365787 5.338582 3.559225 6.285540 6.273982 2.502709 3.071836 3.158566 3.814418 1.764083 0.000000 3.205272 1.016127 2.999776 2.115370 3.056439 2.578514 2.083615 4.518342 3.266676 3.240129 4.326493 3.605153 4.306309 4.759676 3.417771 3.943085 2.311118 2.939552 3.171301 2.556824 0.000000 5.424379 4.615344 2.782517 4.214671 2.168501 6.036641 5.196805 1.094660 5.809466 7.324677 6.980253 4.650260 8.283732 8.133732 2.570454 3.085834 4.749047 4.876378 3.064442 2.498742 4.843956 0.000000 6.470231 5.057359 3.471968 4.693276 2.159525 6.654443 5.952743 1.094569 6.434733 7.819418 7.471604 5.445468 8.692342 8.538042 3.759979 3.739984 4.861850 5.579793 2.473015 2.465150 4.956740 1.772101 0.000000 6.168118 5.009931 2.781492 4.188800 2.169222 6.946677 5.912790 1.094599 6.991866 8.098327 8.212723 6.052897 9.172808 9.223555 3.129389 2.539685 4.375508 4.836280 2.501503 3.061429 5.200237 1.774869 1.771800 0.000000 3.257046 3.314708 5.704225 4.450809 6.277438 2.156959 2.669029 7.667286 3.402999 1.086164 3.875859 4.672286 2.150116 3.397708 5.737768 6.534803 4.782588 4.440006 6.506272 5.760342 3.397795 7.738128 8.217120 8.317315 0.000000 5.290371 5.347218 6.935019 6.675284 6.740124 3.384479 4.645369 7.495766 2.164967 3.876371 1.086770 2.702372 3.394025 2.144207 6.537076 8.020634 7.314104 7.167579 7.348848 5.723489 5.120518 7.159598 7.628752 8.523925 4.962478 0.000000 4.452653 4.565917 5.384160 5.584507 5.172410 3.422405 4.001623 5.623027 2.155860 4.570907 2.584739 1.095608 4.787929 3.977327 4.796778 6.409920 6.385101 6.111971 6.004819 4.252224 4.572742 5.089473 5.833311 6.633073 5.538099 2.332927 0.000000 3.648138 3.086494 3.765017 3.995393 3.464479 2.870122 2.964802 4.130785 2.138037 4.165565 3.175451 1.094446 4.781399 4.385010 3.379285 4.825446 4.724479 4.683020 4.258535 2.526431 3.054845 3.812734 4.416700 5.135200 4.943348 3.402106 1.765184 0.000000 2.932378 3.614887 4.269101 4.438578 4.532291 2.812558 2.838256 5.091772 2.142235 4.128495 3.237467 1.094926 4.789049 4.433327 3.506828 5.225607 5.402610 4.742670 5.464438 3.864552 4.000445 4.507478 5.621757 5.947163 4.884211 3.500471 1.761045 1.786252 0.000000 5.262440 5.303592 7.720475 6.634346 7.985871 3.378267 4.608196 9.290617 3.875914 2.154135 3.400010 5.369791 1.086107 2.153986 7.674600 8.670234 6.940819 6.796019 8.225900 7.223324 5.081248 9.295448 9.646857 10.103218 2.474699 4.288227 5.852278 5.847406 5.855506 0.000000 6.028883 6.074177 8.205027 7.505992 8.168631 3.846979 5.332352 9.216487 3.400437 3.400142 2.154162 4.641650 2.153899 1.086035 7.983946 9.269000 7.964758 7.871735 8.569943 7.205279 5.755627 9.056694 9.398433 10.184926 4.293408 2.465425 4.648913 5.265835 5.334079 2.480600 0.000000 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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 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 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|31 H 1S|2S 1.13245 0.85923 0.97162 0.84316 1.28743 1.05055 1.06707 0.42650 0.35274 0.23241 1.15916 0.83116 0.82799 0.67709 0.98831 1.13265 1.00091 0.13122 0.42512 0.17107 1.17427 0.81423 0.72869 0.58994 0.90261 0.87461 0.90044 0.12661 0.06922 0.15601 1.17424 0.81425 0.73303 0.61728 0.79376 0.91707 0.95772 0.04946 0.14088 0.22497 1.17426 0.81428 0.72656 0.58667 0.90192 0.88153 0.89311 0.14836 0.08361 0.15473 1.17423 0.81377 0.75648 0.37580 0.91257 0.92654 0.82418 -0.03526 -0.12788 0.17124 1.17444 0.81386 0.78890 0.27139 0.89661 0.78239 0.84792 0.12243 0.15558 0.07049 1.17422 0.81434 0.72658 0.67286 0.90058 0.90487 0.91816 0.17908 0.18578 0.21501 1.17433 0.81384 0.75797 0.37260 0.90875 0.91419 0.79148 -0.03274 -0.14720 0.15805 1.17433 0.81399 0.75370 0.52322 0.90806 0.94264 0.79151 0.04215 0.22950 0.21680 1.17436 0.81400 0.75436 0.51989 0.90611 0.93390 0.79371 0.08268 0.21941 0.22967 1.17413 0.81424 0.72316 0.72823 0.91457 0.91619 0.92852 0.20474 0.21040 0.21551 1.17437 0.81413 0.75523 0.50468 0.91418 0.92087 0.79307 0.09576 0.03926 0.22889 1.17438 0.81412 0.75674 0.50742 0.92217 0.91764 0.78517 0.15264 -0.00327 0.20770 0.51577 0.25597 0.51743 0.28235 0.52004 0.27013 0.51396 0.22883 0.51976 0.28443 0.52053 0.27620 0.49740 0.18712 0.51489 0.26923 0.51594 0.26683 0.51515 0.27338 0.51985 0.22249 0.52117 0.23575 0.51503 0.25530 0.51395 0.25906 0.51052 0.23043 0.52068 0.24454 0.52073 0.24573 -0.9691 1.5429 -3.4223 3.8771 -76.3433 -82.3218 -89.4810 2.3679 -0.1894 7.0225 6.3721 0.3936 -6.7657 2.3679 -0.1894 7.0225 52.5255 -10.4428 -5.6217 23.4979 -11.4302 -14.0977 6.0300 2.1717 -4.9411 2.6847 -3524.5365 -876.1099 -368.7748 87.7565 -62.6684 49.2321 3.7396 10.6775 6.6072 -730.7030 -686.8040 -223.2526 4.9529 0.0549 3.4713 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 0 174.13449999999995 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324997 0.000000 3.492555 2.528524 0.000000 2.835380 1.474568 1.547597 0.000000 4.617101 3.137372 1.545441 2.595281 0.000000 2.453592 2.447834 4.660324 3.839535 5.137735 0.000000 1.273121 1.389643 3.356092 2.501102 4.149946 1.511072 0.000000 5.659224 4.554520 2.569069 3.965450 1.544232 6.334344 5.374277 0.000000 3.053224 3.671452 5.520204 4.974039 5.948486 1.429904 2.557131 6.920634 0.000000 3.608681 2.935632 5.408353 4.363086 5.712815 1.420466 2.529137 7.047128 2.468022 0.000000 4.422939 4.821894 6.812535 6.216355 7.082659 2.440405 3.837749 8.049950 1.417741 2.804219 0.000000 2.962508 4.212555 5.450819 5.233369 6.001993 2.581087 3.012430 6.712904 1.517757 3.875157 2.540465 0.000000 4.830658 4.310383 6.733642 5.755043 6.900822 2.465891 3.836659 8.169718 2.864011 1.411107 2.444296 4.381352 0.000000 5.157725 5.090253 7.343326 6.553660 7.508424 2.835523 4.345864 8.618664 2.474653 2.435920 1.413132 3.854166 1.412191 0.000000 3.013912 2.763484 1.106836 2.169722 2.188216 4.420130 3.133553 2.810232 5.033849 5.415067 6.381210 4.698716 6.693592 7.105290 0.000000 4.189751 3.453198 1.109390 2.164947 2.179284 5.649280 4.258047 2.797156 6.520780 6.381252 7.845847 6.365153 7.739545 8.386389 1.777329 0.000000 3.820857 2.103422 2.191831 1.107160 2.833979 4.508603 3.338932 4.268301 5.768832 4.724645 6.906131 6.202762 6.080475 7.050191 3.092989 2.533463 0.000000 2.486329 2.082560 2.178230 1.104037 3.532588 4.061417 2.603316 4.743997 5.140981 4.681107 6.439017 5.279498 6.089960 6.848079 2.498928 2.451637 1.794181 0.000000 5.287698 3.485642 2.180992 2.823615 1.110111 5.667154 4.712197 2.182249 6.638738 6.007130 7.707725 6.872488 7.188878 7.959455 3.100612 2.531810 2.609791 3.808269 0.000000 4.427141 2.816683 2.182589 2.839397 1.109109 4.453572 3.739774 2.177021 5.193409 4.980097 6.217294 5.371571 6.058092 6.603644 2.542328 3.096034 3.167520 3.852546 1.779687 0.000000 3.222652 1.020873 3.047317 2.165637 3.167840 2.568304 2.081748 4.626019 3.812979 2.670081 4.752845 4.585777 3.926396 4.812644 3.414842 4.017154 2.411681 2.979202 3.349977 2.607600 0.000000 5.417288 4.720272 2.832694 4.284054 2.196221 6.186232 5.272111 1.106058 6.561807 7.076063 7.705997 6.141252 8.155966 8.433404 2.622227 3.159785 4.826447 4.942953 3.107253 2.538575 4.898612 0.000000 6.533975 5.226727 3.534440 4.791724 2.204658 6.896147 6.104093 1.105436 7.451082 7.491372 8.459784 7.330884 8.507851 8.948001 3.828042 3.813245 4.963175 5.672020 2.530043 2.525866 5.101418 1.787707 0.000000 6.145127 5.153362 2.832167 4.277232 2.197926 7.117101 6.007056 1.106322 7.763119 7.840891 8.959546 7.495045 9.036211 9.540807 3.166909 2.606117 4.483864 4.911321 2.548383 3.104494 5.337696 1.785252 1.787753 0.000000 3.829363 2.689120 5.192242 3.963084 5.507003 2.179438 2.720918 6.954628 3.457725 1.096616 3.900251 4.756788 2.171307 3.428180 5.409466 6.081067 4.093695 4.303302 5.615369 4.893045 2.340503 7.143918 7.402331 7.664605 0.000000 5.141164 5.767853 7.578349 7.114466 7.830525 3.432662 4.720778 8.661759 2.168497 3.900649 1.096438 2.721345 3.434787 2.173342 7.035002 8.603728 7.868763 7.308866 8.533699 6.954319 5.737640 8.205604 9.050103 9.588275 4.996652 0.000000 4.043074 5.270713 6.439852 6.310426 6.890633 3.485987 4.099074 7.475791 2.170230 4.637457 2.623374 1.103631 4.866058 4.035437 5.638695 7.353985 7.276584 6.374774 7.793881 6.205263 5.563810 6.816234 8.022522 8.294116 5.611809 2.337042 0.000000 2.894258 3.899136 4.701909 4.762027 5.157348 2.878729 2.930641 5.723023 2.182940 4.229731 3.310157 1.105615 4.910947 4.537038 3.877870 5.616433 5.767929 4.923684 6.104760 4.559077 4.280651 5.088083 6.336760 6.514168 4.993168 3.542323 1.791363 0.000000 2.540321 4.339302 5.485274 5.184760 6.296197 2.924157 3.019131 7.033118 2.169236 4.247320 3.248502 1.103139 4.886960 4.482096 4.692522 6.277710 6.194610 4.999274 7.159537 5.827794 4.914164 6.464491 7.776006 7.691648 5.014912 3.454667 1.799765 1.762460 0.000000 5.741912 4.985295 7.441368 6.374495 7.530132 3.456353 4.706764 8.853784 3.959273 2.178461 3.441200 5.476577 1.095386 2.183206 7.522836 8.418808 6.533996 6.740394 7.680550 6.696232 4.483648 8.940409 9.127427 9.708444 2.500982 4.344384 5.940070 5.989853 5.959286 0.000000 6.232460 6.159729 8.407542 7.628256 8.502240 3.931262 5.441612 9.580442 3.460586 3.433103 2.177949 4.718192 2.180522 1.095794 8.169067 9.460302 8.088552 7.935752 8.931840 7.557663 5.823327 9.385836 9.845845 10.532607 4.338451 2.499402 4.701181 5.438444 5.365149 2.521084 0.000000 1.1839343 0.3180976 0.3070671 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6436 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.309304525389 -596.311108715061 -0.001804189671 -596.523331985551 -0.212223270490 -596.388641694922 0.134690290629 -596.633815080880 -0.245173385958 -596.657720724681 -0.023905643801 -596.658139156020 -0.000418431339 -596.658276731323 -0.000137575303 -596.658294324986 -0.000017593662 -596.658280030515 0.000014294470 -596.658279719414 0.000000311101 -596.658280499318 -0.000000779904 -596.658280537335 -0.000000038017 -596.658280602656 -0.000000065321 -596.658280605785 -0.000000003129 -596.658280605913 -0.000000000128 -596.658280605940 -0.000000000027 -596.658280606 17 5.945454707883e+02 -3.137694063996e+03 1.071880247135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 498073600 MDV= 382054148 LenX= 382054148 LenY= 382023431 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.81271810e-01 6.07008789e-01 -1.34645551e+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 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 -0.019731018 -0.027673543 0.052255405 0.022027603 0.001912701 0.001735636 -0.000796360 0.002565281 -0.002253068 -0.011084814 -0.008169533 0.002596857 -0.003261489 -0.001772566 0.003332043 -0.021301897 -0.014557043 -0.009366445 0.001764754 0.019891864 -0.038608682 -0.001909173 0.005293485 -0.002298605 0.002483190 0.028762969 0.007342228 0.014480408 -0.011401275 -0.008687733 0.009446749 0.005664581 -0.001321559 -0.004086169 0.005027236 0.004534434 0.011333550 -0.009058794 -0.005413288 0.011296729 0.004565065 -0.003423865 0.002324322 0.000420028 0.006026690 -0.007112917 -0.002889200 0.001440787 -0.005384244 -0.003756764 -0.005914082 0.002196375 -0.004578308 0.003982853 -0.001272590 -0.003412904 -0.008213418 0.008065813 0.002136522 -0.001252862 0.004380110 0.002085564 -0.001993346 0.000944691 0.002769739 0.006607391 -0.002654196 0.006902913 -0.003023452 -0.006708064 -0.002359885 0.001551062 -0.002857061 -0.005650859 -0.000200680 -0.001120648 0.006130427 0.002117267 0.002558110 0.004332077 -0.000238582 -0.009183501 0.000736087 -0.001287484 -0.005847331 -0.002728603 0.004286295 0.004926053 -0.003716451 -0.002587588 0.006083017 0.002529189 -0.001724211 0.052255405 0.010419543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.675313512245 -596.675319135191 -0.000005622945 -596.675318317642 0.000000817548 -596.675319213361 -0.000000895719 -596.675319233998 -0.000000020637 -596.675319235225 -0.000000001227 -596.675319235301 -0.000000000076 -596.675319235305 -0.000000000004 -596.675319235 8 5.935396182669e+02 -3.093005877581e+03 1.050234259462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 498073600 MDV= 382054148 LenX= 382054148 LenY= 382023431 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= 15225 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 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 -18.725897 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2.751874 2.654629 3.006177 2.708611 2.710192 2.936240 3.295552 2.975004 5.171537 57.411266 57.414834 57.408837 57.405312 57.404696 57.401157 57.393895 57.392365 57.373235 57.393738 57.393897 57.382930 80.074464 105.843607 5.935396182668D+02 PT2637S Mon Jan 8 16:26:00 2018 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 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 -0.223154 -0.344665 -0.336618 -0.422671 -0.365026 0.208336 0.075970 -0.691477 0.288733 -0.395917 -0.428088 -0.829695 -0.240437 -0.234710 0.228260 0.200213 0.209827 0.257209 0.195809 0.203272 0.315485 0.215880 0.217225 0.211467 0.257664 0.243088 0.229663 0.226993 0.259045 0.234783 0.233538 0.00000 -9.91852 -9.91358 -9.91140 -9.90983 -9.90618 -9.89465 -9.89160 -9.88310 -9.88112 -0.93818 -0.83854 -0.78296 -0.71807 -0.70072 -0.68944 -0.65376 -0.61843 -0.58634 -0.55912 -0.53982 -0.52652 -0.51157 -0.47899 -0.43991 -0.42409 -0.41429 -0.40186 -0.39055 -0.38725 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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 -18.72590 -14.02288 -9.99588 -9.93043 -9.92214 -9.91852 -9.91358 -9.91140 -9.90983 -9.90618 -9.89465 -9.89160 -9.88310 -9.88112 -0.93818 -0.83854 -0.78296 -0.71807 -0.70072 -0.68944 -0.65376 -0.61843 -0.58634 -0.55912 -0.53982 -0.52652 -0.51157 -0.47899 -0.43991 -0.42409 -0.41429 -0.40186 -0.39055 -0.38725 -0.37475 -0.36680 -0.36489 -0.35340 -0.34206 -0.33342 -0.32845 -0.32055 -0.31269 -0.30748 -0.30399 -0.29618 -0.28467 -0.28277 -0.23076 -0.21971 -0.21252 -0.19545 -0.06256 -0.03949 0.00362 0.05805 0.08767 0.09145 0.09534 0.10208 0.11540 0.12538 0.12687 0.13053 0.13541 0.14110 0.14913 0.15043 0.15652 0.16982 0.17136 0.17773 0.17980 0.18234 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|31 H 1S|2S 1.13251 0.85919 0.97004 0.87271 1.26695 1.06616 1.04445 0.42937 0.39587 0.23615 1.15918 0.83116 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4.4331 0.4151 6.8999 55.3908 -35.4626 -14.8736 16.6776 -6.7618 -12.8972 21.2986 -9.9503 1.7970 6.5653 -3833.6495 -701.9394 -718.3047 7.8401 -179.9152 -72.4690 -41.6659 -99.1470 -33.2770 -754.6481 -764.0952 -225.5122 -0.4233 -26.4248 -39.3209 0 -596.6753192 6.967E-9 1.254E-5 4.6932403,-0.1501259,-4.5431144,3.2959034,0.3086282,5.1299273 C01 [X(C12H17N1O1)] -0.1416342 0.1774199 -1.3538797 @ 0.000000803 -0.000012575 -0.000030746 -0.000018967 0.000031012 0.000000054 -0.000010083 -0.000011553 0.000013773 0.000037010 -0.000015065 -0.000022639 0.000004540 0.000001376 -0.000016916 0.000005565 -0.000021974 -0.000031630 0.000006511 -0.000007371 0.000024437 -0.000012773 0.000006149 0.000014267 -0.000020118 -0.000012372 0.000014891 -0.000002577 0.000032267 0.000000599 0.000012576 0.000007676 -0.000007108 0.000005679 -0.000006717 0.000021750 -0.000003977 0.000005200 -0.000007870 0.000001853 0.000023123 0.000009070 0.000002959 -0.000010528 -0.000001904 0.000002197 -0.000006655 -0.000007083 -0.000005048 0.000004495 -0.000011421 -0.000001182 -0.000010469 -0.000010839 0.000001615 0.000008042 0.000003646 -0.000002778 0.000005792 0.000008674 0.000007851 -0.000006032 -0.000004238 0.000000951 -0.000008084 0.000014509 -0.000005290 0.000004766 0.000015354 0.000000679 -0.000004928 0.000007638 0.000004163 0.000004321 -0.000015092 -0.000004488 -0.000001037 0.000012634 -0.000001917 -0.000010599 0.000010703 -0.000002527 -0.000009853 0.000009805 -0.000000587 -0.000012166 -0.000001141 -0.000000192 0.000021163 -0.000011653 -0.000002448 0.000012595 -0.000001522 174.13449999999995 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226916 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14291.inp" -scrdir="/scratch/" chk=000226916-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 000226916 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 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000205 0.000056 0.091434 0.031081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.221116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.5566814205 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324997 0.000000 3.492554 2.528523 0.000000 2.835380 1.474568 1.547597 0.000000 4.617101 3.137372 1.545442 2.595281 0.000000 2.453592 2.447834 4.660324 3.839535 5.137736 0.000000 1.273121 1.389643 3.356092 2.501102 4.149946 1.511072 0.000000 5.659224 4.554520 2.569069 3.965450 1.544231 6.334343 5.374277 0.000000 3.053225 3.671452 5.520204 4.974039 5.948486 1.429904 2.557131 6.920635 0.000000 3.608681 2.935632 5.408353 4.363086 5.712815 1.420466 2.529137 7.047128 2.468022 0.000000 4.422938 4.821894 6.812534 6.216355 7.082659 2.440404 3.837749 8.049949 1.417740 2.804220 0.000000 2.962508 4.212555 5.450820 5.233369 6.001994 2.581087 3.012430 6.712904 1.517757 3.875157 2.540464 0.000000 4.830659 4.310384 6.733642 5.755043 6.900823 2.465892 3.836659 8.169718 2.864011 1.411108 2.444297 4.381352 0.000000 5.157725 5.090253 7.343326 6.553660 7.508424 2.835523 4.345864 8.618664 2.474652 2.435921 1.413133 3.854166 1.412191 0.000000 3.013913 2.763484 1.106836 2.169723 2.188216 4.420130 3.133553 2.810231 5.033850 5.415066 6.381209 4.698717 6.693592 7.105290 0.000000 4.189751 3.453198 1.109391 2.164948 2.179285 5.649280 4.258047 2.797156 6.520780 6.381252 7.845847 6.365154 7.739545 8.386390 1.777329 0.000000 3.820856 2.103422 2.191831 1.107160 2.833980 4.508603 3.338932 4.268301 5.768832 4.724645 6.906131 6.202762 6.080475 7.050191 3.092988 2.533463 0.000000 2.486329 2.082559 2.178229 1.104037 3.532589 4.061417 2.603316 4.743997 5.140980 4.681106 6.439016 5.279499 6.089960 6.848079 2.498928 2.451637 1.794180 0.000000 5.287698 3.485642 2.180992 2.823615 1.110111 5.667155 4.712198 2.182249 6.638739 6.007131 7.707725 6.872489 7.188878 7.959455 3.100612 2.531810 2.609791 3.808269 0.000000 4.427141 2.816683 2.182589 2.839397 1.109109 4.453572 3.739774 2.177021 5.193409 4.980097 6.217294 5.371571 6.058092 6.603644 2.542327 3.096035 3.167521 3.852546 1.779687 0.000000 3.222653 1.020873 3.047316 2.165636 3.167841 2.568304 2.081748 4.626019 3.812980 2.670081 4.752846 4.585777 3.926396 4.812644 3.414842 4.017154 2.411681 2.979201 3.349977 2.607601 0.000000 5.417287 4.720272 2.832694 4.284054 2.196221 6.186232 5.272111 1.106058 6.561807 7.076063 7.705997 6.141253 8.155966 8.433404 2.622226 3.159785 4.826447 4.942953 3.107253 2.538575 4.898612 0.000000 6.533975 5.226726 3.534440 4.791724 2.204657 6.896147 6.104093 1.105436 7.451082 7.491372 8.459784 7.330884 8.507852 8.948001 3.828041 3.813245 4.963175 5.672020 2.530043 2.525866 5.101418 1.787706 0.000000 6.145126 5.153361 2.832166 4.277231 2.197925 7.117100 6.007055 1.106322 7.763119 7.840890 8.959545 7.495044 9.036211 9.540806 3.166908 2.606116 4.483863 4.911321 2.548382 3.104493 5.337696 1.785252 1.787753 0.000000 3.829364 2.689120 5.192241 3.963083 5.507004 2.179439 2.720918 6.954628 3.457725 1.096616 3.900252 4.756789 2.171307 3.428180 5.409466 6.081067 4.093695 4.303301 5.615369 4.893045 2.340503 7.143918 7.402331 7.664604 0.000000 5.141164 5.767852 7.578348 7.114466 7.830525 3.432662 4.720778 8.661758 2.168497 3.900649 1.096438 2.721345 3.434787 2.173342 7.035002 8.603728 7.868762 7.308865 8.533699 6.954319 5.737640 8.205604 9.050103 9.588274 4.996652 0.000000 4.043074 5.270713 6.439852 6.310426 6.890633 3.485987 4.099074 7.475791 2.170231 4.637457 2.623373 1.103631 4.866059 4.035437 5.638695 7.353985 7.276584 6.374774 7.793882 6.205264 5.563811 6.816235 8.022522 8.294116 5.611810 2.337042 0.000000 2.894258 3.899135 4.701908 4.762027 5.157348 2.878729 2.930641 5.723022 2.182941 4.229731 3.310157 1.105616 4.910947 4.537038 3.877870 5.616433 5.767929 4.923684 6.104760 4.559077 4.280651 5.088083 6.336759 6.514167 4.993169 3.542323 1.791363 0.000000 2.540321 4.339303 5.485275 5.184761 6.296198 2.924158 3.019132 7.033118 2.169236 4.247320 3.248502 1.103140 4.886960 4.482096 4.692523 6.277711 6.194610 4.999275 7.159538 5.827795 4.914165 6.464492 7.776006 7.691648 5.014913 3.454667 1.799764 1.762461 0.000000 5.741912 4.985295 7.441367 6.374495 7.530132 3.456353 4.706764 8.853784 3.959272 2.178461 3.441200 5.476577 1.095385 2.183206 7.522836 8.418808 6.533996 6.740393 7.680550 6.696232 4.483648 8.940409 9.127428 9.708444 2.500982 4.344384 5.940070 5.989853 5.959286 0.000000 6.232461 6.159730 8.407542 7.628256 8.502241 3.931262 5.441613 9.580442 3.460586 3.433104 2.177950 4.718192 2.180523 1.095795 8.169068 9.460303 8.088553 7.935752 8.931840 7.557664 5.823328 9.385836 9.845845 10.532607 4.338452 2.499402 4.701181 5.438444 5.365150 2.521085 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,12,5,3,14,13,11,10,4,9,6,7,2,1/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:31O1NCCCC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s5;s6;s6;s9;s9;s10;s11s13;s3;s3;s4;s4;s5;s5;s2;s8;s8;s8;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1839343 0.3180976 0.3070671 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= 7021 NPrTT= 35325 LenC2= 6436 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.38D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.344301119896 -596.278979329058 0.065321790838 -596.510068493191 -0.231089164133 -596.533500004765 -0.023431511575 -596.665600847843 -0.132100843078 -596.673900757639 -0.008299909795 -596.675016081511 -0.001115323872 -596.675210980414 -0.000194898903 -596.675227696431 -0.000016716017 -596.675229696867 -0.000002000435 -596.675246034453 -0.000016337586 -596.675246187632 -0.000000153180 -596.675246204683 -0.000000017051 -596.675246331971 -0.000000127288 -596.675246334328 -0.000000002356 -596.675246334960 -0.000000000633 -596.675246335004 -0.000000000043 -596.675246335016 -0.000000000012 -596.675246335 18 5.935400326830e+02 -3.093006669262e+03 1.050234708823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.50D+02 6.66D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 7.81D+01 1.55D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.14D-01 7.53D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 7.61D-05 8.02D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 8.19D-09 9.69D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 8.90D-13 7.04D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 4.69D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.910 -0.704 139.777 -20.874 4.172 102.424 267.072 3.498 278.330 -53.359 25.821 178.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.300S Mon Jan 8 16:32:35 2018 -18.72589 -14.02287 -9.99587 -9.93043 -9.92212 -9.91850 -9.91357 -9.91138 -9.90981 -9.90617 -9.89465 -9.89161 -9.88310 -9.88112 -0.93818 -0.83854 -0.78294 -0.71807 -0.70072 -0.68944 -0.65375 -0.61843 -0.58633 -0.55911 -0.53981 -0.52652 -0.51157 -0.47898 -0.43990 -0.42409 -0.41429 -0.40185 -0.39055 -0.38726 -0.37475 -0.36680 -0.36489 -0.35340 -0.34206 -0.33341 -0.32845 -0.32055 -0.31268 -0.30747 -0.30399 -0.29618 -0.28467 -0.28276 -0.23075 -0.21970 -0.21251 -0.19545 -0.06255 -0.03948 0.00364 0.05806 0.08768 0.09148 0.09535 0.10211 0.11541 0.12537 0.12687 0.13054 0.13542 0.14111 0.14914 0.15043 0.15652 0.16984 0.17137 0.17774 0.17981 0.18234 0.19058 0.20001 0.21486 0.21667 0.22083 0.22553 0.24929 0.25221 0.25415 0.26338 0.27395 0.28066 0.28586 0.28855 0.29184 0.29811 0.30909 0.31883 0.32364 0.34872 0.34980 0.35601 0.36720 0.37039 0.37610 0.38165 0.38385 0.39218 0.40403 0.40709 0.41678 0.42119 0.43024 0.44797 0.45649 0.46819 0.47434 0.48638 0.49731 0.51050 0.52889 0.54543 0.57424 0.59162 0.60613 0.61801 0.63217 0.66977 0.68803 0.70759 0.74373 0.75958 0.79596 0.84276 0.85363 0.86166 0.89438 0.89751 0.91519 0.93193 0.94076 0.95500 0.98019 0.99066 1.00948 1.01142 1.03933 1.07056 1.08196 1.09213 1.10223 1.11254 1.12582 1.13665 1.14804 1.19813 1.20626 1.21354 1.23130 1.25785 1.29348 1.32561 1.38072 1.45792 1.47369 1.73559 22.29375 22.48833 22.51433 22.57292 22.58600 22.59699 22.63952 22.64433 22.66398 22.67353 22.69116 22.78355 31.48472 41.58119 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 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 -0.273548 -0.368685 -0.338250 -0.397276 -0.349583 0.155841 0.132186 -0.684898 0.315341 -0.384498 -0.411950 -0.798383 -0.246391 -0.222554 0.229471 0.194741 0.205358 0.253249 0.188598 0.198648 0.312211 0.214088 0.215453 0.209194 0.248042 0.233594 0.210901 0.227049 0.272472 0.230403 0.229175 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 O N C C C C C C C C C C C C -0.273548 -0.056474 0.085962 0.061331 0.037663 0.155841 0.132186 -0.046163 0.315341 -0.136456 -0.178356 -0.087961 -0.015988 0.006621 0.00000 -2.21899209e-01 -8.57167786e-01 -1.04910428e+00 1.71909696e+02 -7.04305707e-01 1.39776734e+02 -2.08739262e+01 4.17237462e+00 1.02423629e+02 -16.0431 -10.2908 -1.8835 -0.0008 -0.0005 0.0003 8.1003 36.1764 55.8447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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