Gaussian 09 GINC-KIMIK2023 CBGUSER 000273157 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13201.inp" -scrdir="/scratch/" chk=000273157.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273157 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 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 8 3 6 9 4 14 15 5 16 17 8 18 19 7 10 8 11 20 21 22 12 23 13 24 13 25 26 1.2147 1.4923 1.4124 1.4839 1.5381 1.1113 1.1158 1.5301 1.1078 1.1088 1.5181 1.1099 1.1086 1.42 1.4216 1.4865 1.4079 1.1033 1.1048 1.1022 1.388 1.086 1.3897 1.0955 1.4028 1.091 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 8 8 18 2 2 7 6 6 8 1 1 5 2 2 2 20 20 21 6 6 12 7 7 13 10 10 13 11 11 12 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 9 4 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 7 10 10 8 11 11 5 7 7 20 21 22 21 22 22 12 23 23 13 24 24 13 25 25 12 26 26 117.6442 113.8695 118.9948 110.3275 110.3514 110.7417 109.5236 109.9235 105.8775 112.218 110.0857 108.8303 109.1346 109.9644 106.4429 111.1463 110.0267 110.2357 109.4947 109.4479 106.3713 120.8334 120.5892 118.5174 124.8912 119.3409 115.7205 120.7952 121.9763 117.1229 109.3476 109.8792 113.473 106.6346 108.659 108.6132 120.5986 120.4636 118.9368 121.4988 118.336 120.164 120.8517 119.6332 119.5112 119.0679 120.6064 120.3256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 3 3 9 9 3 3 3 6 6 6 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 6 6 23 23 7 7 24 24 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 14 15 4 14 15 7 10 7 10 20 21 22 20 21 22 5 16 17 5 16 17 5 16 17 8 18 19 8 18 19 8 18 19 1 7 1 7 1 7 8 11 8 11 12 23 12 23 1 5 1 5 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 -91.1295 147.7036 30.8 122.757 1.5901 -115.3135 35.1127 -147.7474 179.4563 -3.4039 -46.2642 -162.9815 75.2126 168.1157 51.3983 -70.4075 49.5418 -72.2186 171.4776 171.2004 49.44 -66.8638 -72.8697 165.3699 49.0661 36.9299 -84.5251 158.4676 159.232 37.7769 -79.2303 -84.357 154.1879 37.1807 101.6931 -81.9709 -136.5413 39.7947 -20.3037 156.0324 3.8896 -178.7255 -173.3083 4.0766 -179.2695 1.0982 -2.0646 178.3032 -149.0738 34.6366 33.4565 -142.8331 -3.3153 177.0874 174.3039 -5.2934 -0.8411 179.8862 178.7967 -0.4759 0.405 -179.5309 179.9951 0.0592 1.6977 -178.3662 -179.0288 0.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5236 LenP2D= 18382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.34D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00585 0.00658 0.00969 0.01323 0.01487 0.01661 0.01981 0.02041 0.02081 0.02100 0.02132 0.02177 0.02386 0.02899 0.03480 0.04192 0.04687 0.05092 0.05612 0.06147 0.06920 0.07348 0.07792 0.07893 0.09306 0.09488 0.11138 0.12385 0.15671 0.15873 0.15992 0.15996 0.16009 0.16021 0.16029 0.16963 0.19205 0.21224 0.21998 0.22527 0.23437 0.24381 0.24432 0.24986 0.27816 0.28817 0.30128 0.30468 0.31966 0.32478 0.32666 0.32680 0.32741 0.32841 0.33105 0.33256 0.33351 0.33527 0.34168 0.34234 0.34730 0.35305 0.35410 0.38713 0.40308 0.41857 0.43006 0.45188 0.46250 0.48270 0.83506 RFO step: Lambda=-1.47579903D-06. 1 2 3 0.00220075 0.00000392 0.00000000 0.00000451 0.00000387 0.00000387 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 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 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 2.40191 2.80862 2.65622 2.77845 2.91584 2.08881 2.09570 2.93206 2.09144 2.09215 2.89376 2.09147 2.08459 2.72891 2.70298 2.83540 2.68921 2.08355 2.08699 2.10194 2.65699 2.06633 2.65394 2.07008 2.67973 2.07182 2.06827 2.07240 2.04861 2.09832 1.98224 1.89118 1.88706 1.92984 1.89933 1.87054 1.91891 1.93769 1.89759 1.90529 1.92701 1.87706 1.97013 1.88460 1.92889 1.89333 1.88336 1.90242 2.11496 2.10532 2.06211 2.16789 2.07980 2.02955 2.10127 2.11776 2.05975 1.90317 1.92965 1.97383 1.87780 1.88705 1.88953 2.11180 2.09511 2.07542 2.12603 2.03876 2.11738 2.10883 2.07955 2.09457 2.07318 2.10485 2.10485 -1.55279 2.57878 0.55692 1.96380 -0.18781 -2.20967 0.52532 -2.57264 -3.00221 0.18302 -0.59925 -2.66038 1.50074 2.92316 0.86202 -1.26003 0.76285 -1.34731 2.87432 2.89316 0.78299 -1.27856 -1.33995 2.83308 0.77152 0.75803 -1.33482 2.86901 2.88757 0.79472 -1.28464 -1.33566 2.85468 0.77532 1.86548 -1.37555 -2.32989 0.71227 -0.27121 2.77095 0.26847 -2.99452 -2.91571 0.10448 3.03822 -0.05847 -0.06103 3.12546 -2.87228 0.36974 0.38753 -2.65363 -0.07574 3.11381 2.95393 -0.13971 -0.01476 -3.13320 3.08243 -0.03601 -0.00033 -3.11549 3.09115 -0.02400 0.04633 -3.12170 -3.11861 -0.00346 -0.00027 -0.00027 -0.00032 -0.00007 -0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00004 0.00023 -0.00003 0.00005 -0.00004 0.00008 0.00004 0.00012 -0.00001 0.00002 0.00002 -0.00008 0.00007 0.00003 0.00000 0.00020 0.00003 0.00003 0.00008 0.00012 -0.00019 0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00007 -0.00003 0.00004 0.00006 0.00004 -0.00003 0.00008 0.00001 0.00002 -0.00003 -0.00005 -0.00004 0.00010 -0.00020 0.00010 -0.00004 -0.00007 0.00011 0.00005 0.00008 -0.00012 0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00008 0.00010 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00011 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00007 -0.00006 -0.00001 -0.00003 -0.00004 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00005 0.00005 0.00000 0.00007 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00007 -0.00010 -0.00013 -0.00007 0.00008 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00007 0.00004 -0.00002 0.00004 0.00001 -0.00014 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00015 0.00020 0.00010 0.00015 -0.00001 -0.00007 0.00006 -0.00010 -0.00004 -0.00005 0.00023 -0.00009 -0.00001 -0.00005 -0.00003 0.00012 -0.00010 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00005 -0.00006 0.00008 -0.00016 0.00000 0.00017 0.00005 0.00001 0.00002 0.00006 -0.00009 -0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00024 0.00008 0.00017 -0.00087 -0.00104 -0.00095 -0.00020 -0.00039 0.00097 0.00078 0.00073 0.00063 0.00066 -0.00041 -0.00052 -0.00049 -0.00045 -0.00054 -0.00059 -0.00031 -0.00041 -0.00046 -0.00039 -0.00048 -0.00053 0.00028 0.00027 0.00036 0.00052 0.00051 0.00061 0.00045 0.00044 0.00053 0.00040 0.00026 0.00035 0.00021 0.00036 0.00022 0.00058 0.00033 0.00076 0.00052 -0.00030 -0.00032 -0.00048 -0.00050 -0.00088 -0.00073 -0.00063 -0.00048 -0.00016 -0.00010 -0.00040 -0.00034 0.00008 0.00007 0.00010 0.00009 -0.00024 -0.00010 -0.00030 -0.00016 0.00028 0.00014 0.00030 0.00016 -0.00067 -0.00114 -0.00069 -0.00009 -0.00017 -0.00003 0.00014 -0.00016 0.00005 0.00024 0.00066 0.00000 0.00025 -0.00017 0.00027 -0.00008 0.00033 0.00004 -0.00003 0.00001 -0.00025 0.00017 -0.00001 0.00002 0.00050 0.00010 0.00009 0.00084 0.00044 -0.00013 0.00046 0.00035 0.00017 -0.00009 -0.00054 -0.00040 -0.00007 -0.00077 0.00014 0.00064 0.00064 -0.00058 0.00030 0.00087 0.00032 0.00025 -0.00036 -0.00146 0.00050 -0.00075 0.00034 -0.00004 -0.00030 0.00027 0.00031 0.00045 -0.00068 0.00005 0.00033 -0.00049 -0.00021 0.00034 -0.00001 -0.00016 -0.00055 0.00072 0.00006 0.00007 -0.00016 -0.00004 0.00039 -0.00035 0.00001 0.00031 -0.00033 0.00142 0.00096 0.00115 -0.00180 -0.00226 -0.00207 -0.00227 -0.00467 0.00118 -0.00122 -0.00028 -0.00025 -0.00013 -0.00377 -0.00374 -0.00362 0.00148 0.00123 0.00231 0.00220 0.00195 0.00302 0.00134 0.00109 0.00217 -0.00159 -0.00267 -0.00161 -0.00218 -0.00326 -0.00220 -0.00211 -0.00320 -0.00214 -0.00180 -0.00080 -0.00035 0.00065 -0.00215 -0.00115 -0.00059 -0.00128 0.00172 0.00104 0.00123 0.00087 -0.00111 -0.00146 0.00370 0.00270 0.00440 0.00340 -0.00024 0.00045 -0.00088 -0.00019 0.00035 0.00013 0.00067 0.00044 -0.00050 -0.00042 -0.00121 -0.00114 0.00045 0.00038 0.00069 0.00062 -0.00060 -0.00124 -0.00082 -0.00016 -0.00009 -0.00001 0.00014 -0.00021 0.00005 0.00024 0.00059 0.00004 0.00023 -0.00013 0.00028 -0.00022 0.00035 0.00003 0.00000 0.00000 -0.00028 0.00016 -0.00006 0.00002 0.00050 0.00009 0.00008 0.00098 0.00061 -0.00005 0.00061 0.00033 0.00011 -0.00003 -0.00064 -0.00043 -0.00013 -0.00054 0.00006 0.00063 0.00059 -0.00061 0.00041 0.00077 0.00028 0.00026 -0.00034 -0.00147 0.00049 -0.00076 0.00037 -0.00009 -0.00036 0.00036 0.00015 0.00044 -0.00052 0.00010 0.00034 -0.00047 -0.00015 0.00025 -0.00005 -0.00020 -0.00054 0.00076 0.00005 0.00001 -0.00010 -0.00004 0.00039 -0.00035 0.00004 0.00030 -0.00035 0.00166 0.00104 0.00132 -0.00268 -0.00330 -0.00302 -0.00247 -0.00506 0.00215 -0.00044 0.00045 0.00038 0.00053 -0.00418 -0.00426 -0.00411 0.00104 0.00069 0.00172 0.00189 0.00154 0.00256 0.00096 0.00061 0.00164 -0.00130 -0.00240 -0.00125 -0.00165 -0.00275 -0.00160 -0.00166 -0.00276 -0.00161 -0.00140 -0.00054 0.00000 0.00086 -0.00179 -0.00093 -0.00002 -0.00095 0.00248 0.00155 0.00093 0.00056 -0.00159 -0.00196 0.00282 0.00197 0.00377 0.00292 -0.00040 0.00035 -0.00128 -0.00054 0.00044 0.00019 0.00077 0.00053 -0.00074 -0.00052 -0.00152 -0.00129 0.00074 0.00053 0.00099 0.00078 2.40131 2.80738 2.65540 2.77829 2.91575 2.08879 2.09583 2.93185 2.09149 2.09239 2.89435 2.09150 2.08482 2.72878 2.70325 2.83517 2.68956 2.08358 2.08700 2.10194 2.65671 2.06650 2.65388 2.07010 2.68023 2.07190 2.06835 2.07338 2.04922 2.09827 1.98284 1.89151 1.88717 1.92980 1.89870 1.87011 1.91878 1.93715 1.89764 1.90592 1.92760 1.87645 1.97054 1.88537 1.92918 1.89359 1.88302 1.90095 2.11545 2.10455 2.06248 2.16780 2.07944 2.02991 2.10142 2.11820 2.05923 1.90327 1.92998 1.97336 1.87765 1.88729 1.88948 2.11160 2.09457 2.07618 2.12608 2.03877 2.11728 2.10880 2.07994 2.09422 2.07322 2.10516 2.10450 -1.55113 2.57982 0.55824 1.96112 -0.19111 -2.21269 0.52285 -2.57770 -3.00006 0.18258 -0.59880 -2.66000 1.50127 2.91897 0.85777 -1.26414 0.76389 -1.34662 2.87604 2.89504 0.78453 -1.27599 -1.33899 2.83369 0.77316 0.75673 -1.33721 2.86776 2.88592 0.79197 -1.28624 -1.33732 2.85192 0.77371 1.86408 -1.37609 -2.32989 0.71313 -0.27299 2.77002 0.26845 -2.99548 -2.91323 0.10603 3.03914 -0.05792 -0.06262 3.12350 -2.86946 0.37171 0.39130 -2.65071 -0.07613 3.11416 2.95265 -0.14024 -0.01432 -3.13300 3.08320 -0.03548 -0.00107 -3.11601 3.08964 -0.02530 0.04707 -3.12117 -3.11762 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000068 0.008278 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.471659e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 8 3 6 9 4 14 15 5 16 17 8 18 19 7 10 8 11 20 21 22 12 23 13 24 13 25 26 1.271 1.4863 1.4056 1.4703 1.543 1.1053 1.109 1.5516 1.1067 1.1071 1.5313 1.1068 1.1031 1.4441 1.4304 1.5004 1.4231 1.1026 1.1044 1.1123 1.406 1.0935 1.4044 1.0954 1.4181 1.0964 1.0945 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 6 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 8 8 18 2 2 7 6 6 8 1 1 5 2 2 2 20 20 21 6 6 12 7 7 13 10 10 13 11 11 12 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 9 4 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 7 10 10 8 11 11 5 7 7 20 21 22 21 22 22 12 23 23 13 24 24 13 25 25 12 26 26 118.74 117.3766 120.225 113.5738 108.3565 108.1207 110.5714 108.8238 107.1739 109.9453 111.0213 108.7237 109.165 110.4098 107.5475 112.8801 107.9797 110.5174 108.4801 107.9083 109.0005 121.1783 120.6258 118.1503 124.2112 119.1638 116.2849 120.3939 121.3386 118.0148 109.0436 110.5606 113.0921 107.5898 108.1197 108.262 120.9974 120.0409 118.9128 121.8126 116.8123 121.3167 120.8272 119.1493 120.0102 118.7842 120.5993 120.599 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 9 9 9 3 3 9 9 3 3 3 6 6 6 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 6 6 23 23 7 7 24 24 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 14 15 4 14 15 7 10 7 10 20 21 22 20 21 22 5 16 17 5 16 17 5 16 17 8 18 19 8 18 19 8 18 19 1 7 1 7 1 7 8 11 8 11 12 23 12 23 1 5 1 5 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 -88.9684 147.7533 31.9091 112.5175 -10.7609 -126.605 30.0984 -147.4014 -172.0139 10.4863 -34.3347 -152.4288 85.9862 167.4845 49.3904 -72.1946 43.7083 -77.1951 164.6866 165.7657 44.8623 -73.256 -76.7733 162.3233 44.205 43.4321 -76.4794 164.382 165.4455 45.534 -73.6046 -76.5275 163.561 44.4224 106.8841 -78.8132 -133.4926 40.8101 -15.539 158.7637 15.382 -171.5736 -167.058 5.9864 174.0771 -3.3503 -3.4969 179.0756 -164.5694 21.1845 22.204 -152.0421 -4.3395 178.4084 169.2474 -8.0047 -0.8455 -179.5189 176.6104 -2.063 -0.0191 -178.5045 177.1101 -1.3753 2.6546 -178.86 -178.6835 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 162.12379999999996 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.111657 0.000000 3.691415 1.492298 0.000000 3.312882 2.487439 1.538085 0.000000 2.380773 2.887167 2.546889 1.530082 0.000000 3.623889 1.412359 2.485464 3.302929 3.088317 0.000000 2.365848 2.463159 2.936104 3.287776 2.563533 1.420032 0.000000 1.214652 2.995354 2.807324 2.514291 1.518091 2.576995 1.486456 0.000000 5.588037 1.483936 2.494236 3.597403 4.245173 2.495730 3.809623 4.478634 0.000000 4.790944 2.461567 3.739017 4.684349 4.441665 1.421634 2.442367 3.843057 2.857051 0.000000 2.828631 3.739431 4.303831 4.649548 3.734617 2.440881 1.407883 2.451147 4.935414 2.790102 0.000000 5.015076 3.730295 4.876486 5.698423 5.174375 2.440570 2.806956 4.285879 4.244623 1.387993 2.406949 0.000000 4.210960 4.243473 5.116008 5.698420 4.902962 2.831148 2.440862 3.752136 5.124856 2.427233 1.389678 1.402824 0.000000 4.713205 2.148325 1.111257 2.177847 3.496555 3.357997 4.003630 3.899223 2.499414 4.427506 5.346162 5.663841 6.058242 0.000000 3.242973 2.156732 1.115835 2.186429 2.909645 2.622428 2.766389 2.633944 3.214232 3.831951 3.976428 4.776510 4.842809 1.777202 0.000000 4.304963 2.844303 2.182475 1.107785 2.163226 3.885402 4.094412 3.439310 3.615201 5.159514 5.465380 6.274761 6.419352 2.450705 3.095059 0.000000 3.403562 3.434136 2.167018 1.108774 2.174634 4.190872 3.993804 2.972208 4.492625 5.591760 5.275533 6.545585 6.424721 2.544671 2.437270 1.775365 0.000000 3.173329 2.832887 3.006735 2.176274 1.109896 2.988877 2.702421 2.158947 4.037378 4.167770 3.793649 4.909160 4.774517 3.910459 3.591611 2.371788 3.060791 0.000000 2.535920 3.981347 3.477109 2.177942 1.108563 4.163727 3.456719 2.157349 5.304142 5.496003 4.438701 6.125302 5.695384 4.324616 3.755317 2.636941 2.386285 1.776057 0.000000 6.071589 2.122311 2.645858 3.510989 4.425583 3.398257 4.579094 4.971030 1.103314 3.927077 5.817538 5.313605 6.134519 2.299063 3.561544 3.240548 4.330627 4.230678 5.383134 0.000000 6.108411 2.130199 3.423775 4.329747 4.709389 2.734440 4.097293 4.942572 1.104845 2.676893 5.054326 3.990936 5.028459 3.559783 4.146332 4.245747 5.326095 4.254250 5.762221 1.770847 0.000000 6.030825 2.172556 2.926619 4.287641 5.020650 2.917212 4.241220 5.025250 1.102235 3.020219 5.244594 4.332795 5.298877 2.747474 3.352055 4.445261 5.040970 4.957386 6.091581 1.791752 1.792482 0.000000 5.754461 2.705537 4.075854 5.150288 5.137546 2.183126 3.433911 4.745819 2.490417 1.086033 3.875874 2.136514 3.402124 4.532108 4.314659 5.463567 6.090672 4.788804 6.224754 3.557081 2.079963 2.506198 0.000000 2.513840 4.614267 4.945360 5.064355 3.984604 3.424848 2.155508 2.602226 5.908703 3.885452 1.095456 3.405320 2.158958 6.019088 4.515501 5.942148 5.532190 4.178041 4.446719 6.727145 6.082412 6.237017 4.971242 0.000000 6.083834 4.607389 5.827765 6.718925 6.232442 3.427242 3.897875 5.375481 4.862934 2.148125 3.394647 1.091044 2.160131 6.529035 5.747159 7.237938 7.587645 5.900117 7.187418 5.943279 4.453374 4.835940 2.452939 4.306215 0.000000 4.874081 5.329242 6.170322 6.709449 5.823162 3.916914 3.425026 4.604918 6.179899 3.409155 2.155692 2.164575 1.085899 7.117943 5.831650 7.451438 7.391098 5.696766 6.523648 7.203389 6.032023 6.307482 4.292611 2.493023 2.488625 0.000000 1.1133175 0.8449285 0.5122142 -9.93322 -9.90489 -9.90420 -9.90320 -9.90009 -9.89999 -9.89321 -9.89275 -0.96626 -0.87255 -0.77636 -0.73127 -0.69340 -0.67877 -0.65236 -0.60984 -0.58549 -0.53922 -0.52305 -0.50017 -0.45597 -0.44452 -0.43598 -0.41527 -0.40900 -0.39664 -0.38967 -0.38429 -0.37781 -0.36035 -0.35205 -0.33818 -0.33074 -0.32469 -0.31347 -0.30233 -0.30092 -0.29350 -0.25419 -0.22737 -0.18901 -0.17431 -0.06923 -0.02524 -0.00182 0.06942 0.07743 0.09043 0.10139 0.10512 0.11556 0.11839 0.12886 0.13587 0.14404 0.14448 0.15104 0.15700 0.16666 0.17137 0.18857 0.20055 0.20865 0.21845 0.22689 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85922 0.97252 0.84429 1.28333 1.07494 1.04820 0.42117 0.22427 0.31995 1.15922 0.83102 0.81601 0.75686 0.96356 0.93369 1.15932 0.10128 0.06254 0.37765 1.17435 0.81418 0.73171 0.66304 0.83185 0.91685 0.87580 0.11175 0.17737 0.15479 1.17431 0.81421 0.73025 0.59316 0.88626 0.87645 0.89485 0.15177 0.09983 0.14457 1.17424 0.81415 0.72595 0.64513 0.88239 0.91526 0.89479 0.12228 0.17011 0.16998 1.17439 0.81384 0.76562 0.34659 0.86542 0.91938 0.79086 -0.09642 -0.07032 0.18809 1.17426 0.81387 0.75013 0.40557 0.91821 0.90075 0.82630 -0.02031 -0.18629 0.24497 1.17454 0.81370 0.79137 0.33612 0.90444 0.84070 0.75507 0.09286 0.09882 0.12279 1.17426 0.81435 0.73434 0.71426 0.95815 0.77584 0.95101 0.24429 0.08927 0.22376 1.17428 0.81404 0.74770 0.51769 0.90989 0.93912 0.80410 0.01886 0.16303 0.27775 1.17439 0.81397 0.75551 0.54909 0.92036 0.95910 0.73683 0.03447 0.20204 0.22409 1.17440 0.81406 0.75647 0.53249 0.94031 0.93020 0.74491 0.11215 0.00173 0.23610 1.17433 0.81415 0.75021 0.51709 0.93832 0.91699 0.78411 0.11239 0.00489 0.25233 0.51362 0.26548 0.51084 0.23990 0.51371 0.27152 0.51217 0.26907 0.50848 0.25432 0.50858 0.25162 0.51316 0.25060 0.51269 0.24901 0.51325 0.25913 0.52084 0.24161 0.51279 0.21911 0.51897 0.25363 0.51976 0.24425 0.8698 4.4692 0.7198 4.6096 -68.0835 -78.0784 -79.6021 4.3491 -0.1474 -3.6412 7.1711 -2.8237 -4.3474 4.3491 -0.1474 -3.6412 -21.7284 32.6573 -5.6938 -16.0270 -1.5785 -1.3119 4.5475 -4.0415 9.4672 -6.3025 -1511.2244 -1204.8799 -183.4528 5.2235 -3.8014 48.2242 -25.6345 2.8673 -6.3583 -439.8704 -320.4561 -234.7582 -2.4615 8.6255 -0.5532 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 0 162.12379999999996 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.252740 0.000000 3.900903 1.486256 0.000000 3.445454 2.534581 1.542997 0.000000 2.435145 2.867342 2.534087 1.551582 0.000000 3.734332 1.405611 2.488720 3.343689 3.071433 0.000000 2.418791 2.482494 2.943362 3.335434 2.598957 1.444076 0.000000 1.271035 3.033288 2.875550 2.569025 1.531312 2.602518 1.500427 0.000000 5.713843 1.470294 2.525950 3.583887 4.118151 2.493634 3.823695 4.477539 0.000000 4.884588 2.463756 3.745951 4.737230 4.436745 1.430354 2.465817 3.867400 2.883760 0.000000 2.834621 3.762525 4.304956 4.713321 3.824202 2.472518 1.423070 2.483445 4.965743 2.815469 0.000000 5.080490 3.749054 4.885868 5.770793 5.218382 2.468651 2.837570 4.321201 4.289637 1.406019 2.429217 0.000000 4.238905 4.270717 5.122011 5.775713 4.988907 2.869401 2.470735 3.792800 5.171876 2.455854 1.404403 1.418052 0.000000 4.943657 2.113174 1.105349 2.191166 3.489866 3.332853 3.993030 3.969078 2.533057 4.396573 5.319154 5.630830 6.025061 0.000000 3.501007 2.112843 1.108995 2.171397 2.904120 2.590311 2.716331 2.705232 3.277670 3.798304 3.901721 4.725126 4.771807 1.782014 0.000000 4.405202 2.953353 2.197925 1.106743 2.181689 3.983958 4.198302 3.498572 3.619227 5.283242 5.598625 6.428296 6.578081 2.458467 3.084727 0.000000 3.485452 3.453151 2.168704 1.107117 2.198001 4.176900 3.951648 2.966701 4.514331 5.586800 5.227718 6.534267 6.394566 2.602786 2.390353 1.785898 0.000000 3.203839 2.700226 2.890040 2.166209 1.106757 2.884904 2.728295 2.155050 3.729936 4.083902 3.918633 4.922688 4.879475 3.783188 3.489936 2.398187 3.078209 0.000000 2.530696 3.959379 3.483050 2.196375 1.103117 4.135882 3.475686 2.144909 5.161519 5.474378 4.519299 6.153227 5.770788 4.348327 3.785199 2.616803 2.452583 1.799099 0.000000 6.150868 2.106018 2.621832 3.440577 4.260713 3.387083 4.570538 4.932080 1.102569 3.962808 5.831837 5.367538 6.178709 2.291087 3.566143 3.181737 4.315689 3.909754 5.198990 0.000000 6.110528 2.126494 3.419105 4.247916 4.475784 2.737226 4.086184 4.847914 1.104390 2.783461 5.090582 4.118272 5.124914 3.572598 4.177384 4.188379 5.276142 3.833341 5.483785 1.780813 0.000000 6.314630 2.163752 3.050859 4.366094 4.996749 2.931835 4.308651 5.140090 1.112300 2.981522 5.298843 4.312866 5.321679 2.858811 3.544870 4.507109 5.168697 4.723351 6.067485 1.793235 1.796320 0.000000 5.866319 2.707345 4.086210 5.201283 5.117714 2.192605 3.463797 4.774623 2.525801 1.093456 3.908292 2.158507 3.436397 4.501141 4.295665 5.584138 6.102098 4.665553 6.187106 3.615166 2.266030 2.400776 0.000000 2.443501 4.625957 4.932786 5.104749 4.074702 3.446715 2.152080 2.612581 5.924900 3.910188 1.095440 3.435278 2.184399 5.984181 4.433675 6.043690 5.452995 4.332920 4.537400 6.718196 6.087919 6.301721 5.003289 0.000000 6.152866 4.623413 5.835270 6.792536 6.276295 3.454355 3.933736 5.414779 4.909425 2.163464 3.425843 1.096357 2.183584 6.488594 5.696946 7.396153 7.580293 5.909784 7.215258 6.007595 4.611150 4.784364 2.468942 4.350448 0.000000 4.884044 5.364423 6.180626 6.794421 5.929080 3.963837 3.461337 4.652123 6.238002 3.447668 2.176028 2.188336 1.094483 7.086495 5.761890 7.621084 7.359751 5.839745 6.622916 7.259373 6.146420 6.336776 4.337141 2.531010 2.523532 0.000000 1.0863045 0.8338114 0.5012640 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5232 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.46D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.950747453177 -555.972594599921 -0.021847146744 -556.110650592897 -0.138055992975 -555.684799278980 0.425851313917 -556.151317234844 -0.466517955865 -556.188821320608 -0.037504085764 -556.189558720633 -0.000737400024 -556.189598948710 -0.000040228077 -556.189606972585 -0.000008023875 -556.189529208038 0.000077764547 -556.189529322878 -0.000000114840 -556.189529475779 -0.000000152901 -556.189529645114 -0.000000169335 -556.189529659365 -0.000000014250 -556.189529660473 -0.000000001108 -556.189529660556 -0.000000000083 -556.189529660554 0.000000000002 -556.189529660555 0.000000000000 -556.189529661 18 5.538432123823e+02 -2.874047242849e+03 9.742882377260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42198233e-01 1.75833115e+00 2.83183585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000252670 -0.070104866 -0.035921648 0.001892291 0.012622195 -0.013983572 0.003649220 -0.003129678 0.002109946 0.015380438 0.005359926 -0.005124233 0.001361821 -0.002983049 0.015172529 0.007386949 0.011497224 0.009753097 -0.002110292 -0.002749760 -0.004075768 0.004561414 0.053135016 0.032814419 -0.000078262 -0.005325889 0.010737791 0.006916638 0.005790806 0.000193560 -0.000268250 -0.011396694 -0.004146527 -0.012123807 0.002329585 0.000665234 -0.009461850 -0.002977401 -0.000505417 -0.004260128 -0.000676229 0.003323285 -0.001544887 0.000990499 0.004164301 -0.000563989 0.000831473 -0.000880790 -0.000844611 -0.000134215 -0.000764649 -0.000700878 0.002064417 -0.003654160 -0.002271085 0.000585324 -0.003342289 0.000368084 -0.001560466 -0.001051363 0.000732134 0.000310484 -0.000753366 -0.002331767 0.001896002 -0.005078516 0.000085594 0.004306731 -0.000828177 0.001851114 0.000044060 0.000550752 -0.002759318 0.002440548 0.000109739 -0.005119245 -0.003166043 0.000515819 0.070104866 0.012496039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.199129742939 -556.199204598069 -0.000074855130 -556.199202675560 0.000001922510 -556.199205382568 -0.000002707008 -556.199205543073 -0.000000160504 -556.199205595208 -0.000000052135 -556.199205600360 -0.000000005152 -556.199205600464 -0.000000000104 -556.199205600478 -0.000000000014 -556.199205600490 -0.000000000012 -556.199205600 10 5.533568182834e+02 -2.859858437589e+03 9.674928547016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85916 0.97479 0.86758 1.28329 1.05093 1.03100 0.44019 0.23008 0.36181 1.15913 0.83114 0.80964 0.73137 0.97628 0.94949 1.15404 0.11123 0.07082 0.36267 1.17434 0.81421 0.73305 0.65059 0.83468 0.92043 0.87250 0.11565 0.19079 0.14868 1.17433 0.81422 0.73033 0.60258 0.88408 0.87572 0.88970 0.14483 0.10603 0.14199 1.17426 0.81415 0.72535 0.65626 0.87555 0.91886 0.88662 0.12887 0.16834 0.16318 1.17441 0.81387 0.76386 0.36279 0.86217 0.91351 0.78548 -0.09160 -0.07248 0.19045 1.17431 0.81390 0.74698 0.44599 0.90817 0.88710 0.82312 -0.02606 -0.18532 0.25087 1.17464 0.81377 0.78854 0.36881 0.89167 0.84676 0.71537 0.08750 0.06937 0.15391 1.17426 0.81438 0.73365 0.71501 0.95842 0.78298 0.94576 0.24114 0.09066 0.21941 1.17431 0.81407 0.74669 0.53371 0.90248 0.93157 0.80217 0.00814 0.16119 0.28359 1.17442 0.81399 0.75624 0.56400 0.91273 0.96136 0.72530 0.03493 0.19713 0.22132 1.17444 0.81408 0.75690 0.54433 0.93327 0.92245 0.73892 0.10978 0.00175 0.23821 1.17437 0.81418 0.74967 0.52999 0.93198 0.90821 0.78037 0.11140 0.00606 0.25562 0.51613 0.26217 0.51303 0.23178 0.51436 0.27478 0.51202 0.26472 0.50899 0.25815 0.50994 0.24703 0.51323 0.25211 0.51170 0.24527 0.50989 0.26540 0.51781 0.24354 0.51059 0.21343 0.51631 0.25935 0.51557 0.25247 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.231384 -0.155814 -0.454931 -0.363816 -0.511436 0.297527 0.160932 0.089644 -0.675654 -0.357917 -0.361420 -0.234128 -0.261840 0.221700 0.255187 0.210861 0.223259 0.232865 0.243032 0.234659 0.243031 0.224718 0.238652 0.275976 0.224335 0.231960 0.00000 3.85113558e-01 2.02816774e+00 1.57614917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9789 5.1551 0.4006 5.2625 -67.5008 -80.5767 -78.9717 4.8580 -0.1792 -1.2955 8.1823 -4.8936 -3.2886 4.8580 -0.1792 -1.2955 -20.8914 45.4577 -7.7483 -16.8641 -0.3507 -3.6837 6.0419 -4.5554 3.9573 -4.1888 -1528.5750 -1267.7321 -183.8537 1.0119 -12.9183 50.4421 -2.6677 -13.5444 4.0081 -447.5610 -325.0114 -233.2268 2.2060 0.9469 -3.2140 0 -556.1992056 6.019E-9 1.266E-4 6.0833173,-3.638303,-2.4450144,3.6118407,-0.1332457,-0.9631644 C01 [X(C11H13N1O1)] 0.3851136 2.0281677 0.1576149 @ 0.000034689 0.000274294 0.000004831 -0.000035335 -0.000118359 -0.000280685 -0.000177643 0.000168093 0.000369910 -0.000039363 -0.000156942 0.000025390 0.000110831 0.000337100 -0.000096800 0.000296783 -0.000017687 -0.000266404 0.000149847 0.000075995 -0.000005998 -0.000215735 -0.000497285 0.000004208 -0.000037441 -0.000069239 0.000073179 -0.000179709 0.000023560 0.000083074 -0.000114748 0.000006952 0.000028844 0.000113927 0.000236997 0.000048714 0.000021705 -0.000200533 -0.000060816 0.000002037 -0.000041347 -0.000011172 0.000015107 -0.000035792 -0.000021562 0.000011739 0.000048677 -0.000017384 0.000078935 -0.000002798 0.000010012 0.000022924 -0.000083591 0.000038848 -0.000027225 -0.000049041 0.000088759 -0.000000952 -0.000017623 0.000032964 -0.000020140 0.000021784 0.000002704 -0.000005595 -0.000019969 -0.000029109 0.000088721 0.000076652 0.000022899 -0.000002242 0.000008791 0.000004605 -0.000043674 -0.000000388 -0.000022689 -0.000047445 0.000031701 -0.000026322 162.12379999999996 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273157 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13659.inp" -scrdir="/scratch/" chk=000273157-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 000273157 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 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000497 0.000127 0.013470 0.004771 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.267076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.8095772330 156 364 156 47 47 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 26 26 26 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 0 162.12379999999996 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.252740 0.000000 3.900902 1.486256 0.000000 3.445454 2.534582 1.542997 0.000000 2.435145 2.867342 2.534087 1.551582 0.000000 3.734331 1.405611 2.488720 3.343689 3.071432 0.000000 2.418791 2.482494 2.943362 3.335435 2.598957 1.444076 0.000000 1.271035 3.033288 2.875550 2.569025 1.531312 2.602517 1.500427 0.000000 5.713843 1.470294 2.525950 3.583887 4.118151 2.493634 3.823695 4.477539 0.000000 4.884587 2.463755 3.745951 4.737230 4.436744 1.430354 2.465816 3.867399 2.883759 0.000000 2.834621 3.762525 4.304956 4.713321 3.824201 2.472517 1.423070 2.483444 4.965743 2.815469 0.000000 5.080490 3.749054 4.885868 5.770794 5.218382 2.468651 2.837570 4.321201 4.289638 1.406020 2.429218 0.000000 4.238905 4.270716 5.122010 5.775713 4.988906 2.869401 2.470734 3.792800 5.171876 2.455854 1.404403 1.418051 0.000000 4.943657 2.113174 1.105349 2.191166 3.489866 3.332853 3.993030 3.969078 2.533057 4.396574 5.319154 5.630831 6.025061 0.000000 3.501006 2.112843 1.108995 2.171396 2.904120 2.590311 2.716330 2.705232 3.277670 3.798303 3.901721 4.725126 4.771806 1.782015 0.000000 4.405203 2.953354 2.197925 1.106744 2.181690 3.983958 4.198303 3.498573 3.619228 5.283242 5.598625 6.428297 6.578081 2.458467 3.084727 0.000000 3.485452 3.453151 2.168704 1.107116 2.198001 4.176900 3.951648 2.966701 4.514331 5.586800 5.227717 6.534267 6.394566 2.602785 2.390353 1.785898 0.000000 3.203839 2.700227 2.890040 2.166210 1.106756 2.884903 2.728295 2.155050 3.729937 4.083902 3.918633 4.922688 4.879475 3.783189 3.489936 2.398187 3.078209 0.000000 2.530696 3.959379 3.483050 2.196375 1.103117 4.135881 3.475686 2.144910 5.161519 5.474378 4.519299 6.153228 5.770788 4.348327 3.785198 2.616803 2.452583 1.799099 0.000000 6.150868 2.106018 2.621832 3.440578 4.260713 3.387083 4.570539 4.932080 1.102570 3.962809 5.831838 5.367538 6.178710 2.291087 3.566144 3.181737 4.315689 3.909755 5.198990 0.000000 6.110528 2.126493 3.419104 4.247916 4.475783 2.737226 4.086183 4.847914 1.104389 2.783460 5.090581 4.118272 5.124914 3.572598 4.177383 4.188379 5.276141 3.833342 5.483785 1.780813 0.000000 6.314630 2.163752 3.050859 4.366095 4.996749 2.931835 4.308652 5.140090 1.112301 2.981522 5.298843 4.312866 5.321679 2.858811 3.544870 4.507110 5.168697 4.723352 6.067486 1.793236 1.796321 0.000000 5.866319 2.707344 4.086209 5.201283 5.117713 2.192605 3.463797 4.774623 2.525801 1.093456 3.908292 2.158507 3.436397 4.501141 4.295665 5.584138 6.102097 4.665553 6.187106 3.615166 2.266030 2.400775 0.000000 2.443501 4.625958 4.932786 5.104750 4.074702 3.446715 2.152080 2.612582 5.924901 3.910188 1.095440 3.435278 2.184399 5.984182 4.433675 6.043691 5.452995 4.332921 4.537401 6.718197 6.087919 6.301722 5.003289 0.000000 6.152865 4.623412 5.835269 6.792536 6.276295 3.454355 3.933736 5.414779 4.909425 2.163464 3.425843 1.096357 2.183584 6.488594 5.696945 7.396153 7.580293 5.909784 7.215257 6.007595 4.611149 4.784364 2.468943 4.350447 0.000000 4.884044 5.364422 6.180626 6.794421 5.929079 3.963837 3.461337 4.652123 6.238002 3.447668 2.176028 2.188336 1.094483 7.086496 5.761889 7.621085 7.359751 5.839745 6.622917 7.259373 6.146420 6.336776 4.337142 2.531010 2.523532 0.000000 C11H13NO 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 0 162.12379999999996 AuxInfo=1/0/N:9,13,12,4,11,10,5,3,7,6,8,2,1/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:26O1NCCCC3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s10;s11s12;s3;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0863046 0.8338115 0.5012641 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= 5460 NPrTT= 27807 LenC2= 5232 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.46D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.964219609006 -555.946780555996 0.017439053011 -556.095752491608 -0.148971935612 -556.168438151097 -0.072685659489 -556.197451307451 -0.029013156354 -556.198903057227 -0.001451749777 -556.199191431111 -0.000288373884 -556.199224647373 -0.000033216262 -556.199226161097 -0.000001513723 -556.199192271771 0.000033889325 -556.199192458777 -0.000000187005 -556.199192436053 0.000000022724 -556.199192644595 -0.000000208542 -556.199192668529 -0.000000023934 -556.199192669463 -0.000000000935 -556.199192669502 -0.000000000039 -556.199192669518 -0.000000000015 -556.199192670 17 5.533568873082e+02 -2.859858571197e+03 9.674929139860e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 4.37D+02 1.60D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.35D+02 1.75D+00. 78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 4.98D-01 6.29D-02. 78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.83D-04 1.34D-03. 44 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 1.97D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 1.61D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 6.73D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.928 0.948 147.747 -0.378 3.258 72.401 299.027 -1.128 328.044 -2.468 20.935 117.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.600S 2018-03-13T17:19:52.000+01:00 -18.73584 -14.03045 -9.97455 -9.95488 -9.94078 -9.93792 -9.91086 -9.90910 -9.90782 -9.90475 -9.90270 -9.89811 -9.89761 -0.92959 -0.87639 -0.77045 -0.72987 -0.69056 -0.67676 -0.65588 -0.61002 -0.58588 -0.53864 -0.52168 -0.49892 -0.46045 -0.44388 -0.43333 -0.41823 -0.40671 -0.39609 -0.38945 -0.38076 -0.37791 -0.35598 -0.35132 -0.33791 -0.32967 -0.32515 -0.30979 -0.30349 -0.29922 -0.29151 -0.25379 -0.22439 -0.18649 -0.17506 -0.07830 -0.02784 -0.00445 0.06633 0.07424 0.08802 0.09536 0.10288 0.11299 0.12111 0.12628 0.13219 0.13961 0.14593 0.14971 0.15566 0.16445 0.16902 0.18136 0.19816 0.20386 0.21478 0.21799 0.22550 0.22966 0.24238 0.26528 0.27470 0.27625 0.28439 0.29071 0.30149 0.31367 0.32589 0.33559 0.34456 0.35105 0.35474 0.36460 0.36921 0.37497 0.38161 0.39047 0.39672 0.40842 0.41994 0.43056 0.43907 0.44230 0.45646 0.47044 0.47614 0.48217 0.51051 0.53303 0.53462 0.54748 0.57061 0.59576 0.62381 0.63985 0.64176 0.68837 0.70691 0.72289 0.75629 0.77334 0.81473 0.84586 0.85753 0.88417 0.89356 0.92995 0.94209 0.95238 0.98666 0.99920 1.00204 1.04840 1.06210 1.07760 1.09115 1.09887 1.12682 1.13205 1.16413 1.16687 1.18583 1.20472 1.25620 1.27638 1.34530 1.44223 1.47535 1.57336 1.69240 22.30787 22.48664 22.53813 22.56126 22.58113 22.60027 22.63093 22.66286 22.68029 22.70559 22.78092 31.55447 41.56177 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 O N C C C C C C C C C C C H H H H H H H H H H H H H -0.231395 -0.155796 -0.454958 -0.363848 -0.511327 0.297541 0.160887 0.089657 -0.675646 -0.357932 -0.361404 -0.234122 -0.261848 0.221700 0.255199 0.210863 0.223262 0.232829 0.243019 0.234658 0.243032 0.224714 0.238650 0.275970 0.224332 0.231961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.231395 -0.155796 0.021941 0.070277 -0.035479 0.297541 0.160887 0.089657 0.026759 -0.119282 -0.085434 -0.009790 -0.029887 0.00000 4.01809713e-01 2.02459971e+00 1.62091366e-01 1.63927790e+02 9.48385164e-01 1.47747146e+02 -3.77825055e-01 3.25845418e+00 7.24012729e+01 -0.0011 -0.0010 -0.0008 6.4707 10.2998 19.5590 70.5550 113.8058 134.5492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.5363 113.7876 134.5334 159.7397 211.3351 215.5785 275.0914 322.9355 336.7424 349.1039 385.4709 433.6628 501.8456 525.8431 537.9772 559.9994 578.3968 655.9455 726.7189 746.4364 758.9385 772.1102 783.6260 855.3012 879.4647 921.4791 961.6229 969.1950 987.7967 1034.3611 1046.0730 1054.9708 1072.1792 1107.9310 1111.1379 1118.8309 1165.1964 1174.2242 1185.7091 1222.1693 1249.7776 1262.6604 1296.5529 1306.7678 1341.0291 1354.9382 1367.6863 1387.3484 1434.7637 1446.1372 1452.6148 1462.4585 1468.3208 1479.3651 1488.8378 1501.8951 1561.6086 1567.2652 1614.7342 2928.1275 2970.2556 2987.0603 3000.7653 3038.1412 3041.0177 3055.9324 3085.8223 3091.9524 3127.9039 3144.0699 3160.7931 3170.8218 4.0725 3.2437 3.4429 3.9168 2.1784 1.1998 3.6813 3.5574 4.7462 3.2183 3.3982 3.6581 2.5611 3.4623 3.2099 3.4922 4.5586 4.9368 3.0872 2.4912 2.1646 2.1657 1.9146 1.4893 3.0675 2.2780 1.3867 2.5218 1.3367 2.6401 2.0121 2.1121 2.4476 1.3636 1.8193 1.8704 1.3744 1.1054 1.6226 1.7131 1.6483 1.7637 1.6332 1.5325 1.6079 1.8003 1.4087 5.0093 1.7318 1.5441 1.1034 1.2222 1.1539 1.0515 1.3523 1.4201 7.5102 7.4569 6.4741 1.0484 1.0634 1.0599 1.0627 1.0856 1.0973 1.1036 1.1016 1.0999 1.0861 1.0892 1.0939 1.0988 0.0119 0.0247 0.0367 0.0589 0.0573 0.0329 0.1641 0.2186 0.3171 0.2311 0.2975 0.4053 0.3800 0.5641 0.5473 0.6452 0.8985 1.2515 0.9606 0.8178 0.7346 0.7607 0.6927 0.6419 1.3979 1.1397 0.7555 1.3957 0.7684 1.6643 1.2973 1.3850 1.6578 0.9862 1.3234 1.3795 1.0994 0.8980 1.3440 1.5076 1.5169 1.6567 1.6176 1.5418 1.7037 1.9473 1.5525 5.6807 2.1004 1.9026 1.3718 1.5401 1.4657 1.3559 1.7661 1.8873 10.7906 10.7918 9.9456 5.2963 5.5276 5.5722 5.6381 5.9041 5.9789 6.0722 6.1805 6.1954 6.2605 6.3439 6.4387 6.5090 2.6117 2.9800 2.4040 2.4670 1.3967 0.2412 5.3957 5.8554 3.1342 2.9985 0.2516 1.3048 3.1695 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