Gaussian 09 GINC-KIMIK2019 CBGUSER 000034776 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13565.inp" -scrdir="/scratch/" chk=000034776.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034776 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 R32 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 12 28 13 14 27 4 5 6 15 5 16 17 18 19 7 8 10 20 11 21 10 11 12 22 23 13 24 25 26 29 30 31 1.4339 0.9726 1.4611 1.455 1.0196 1.4966 1.4967 1.4903 1.0878 1.5006 1.0836 1.0835 1.0834 1.0837 1.3949 1.3948 1.3949 1.0869 1.3949 1.0869 1.3949 1.3948 1.4914 1.0868 1.0864 1.5415 1.0973 1.0965 1.0976 1.095 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 13 13 14 4 4 5 5 6 3 3 5 5 16 3 3 4 4 18 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 1 9 9 13 2 2 2 12 12 25 2 2 2 29 29 30 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 14 27 27 6 15 6 15 15 16 17 16 17 17 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 9 13 24 13 24 24 12 25 26 25 26 26 29 30 31 30 31 31 107.2844 110.7825 109.4931 109.3941 119.2566 115.6975 119.1793 115.7035 115.5771 117.7724 119.7778 117.6857 117.2411 114.0464 119.7974 117.7702 117.2357 117.6826 114.0419 119.9914 120.0076 120.0009 119.9957 120.7891 119.2146 120.0 120.7812 119.2173 120.0004 119.9574 120.0422 120.0017 119.0889 120.9094 120.0012 118.7121 121.2805 109.0561 109.3297 106.6859 112.256 110.1729 109.1809 111.5693 107.7566 110.3178 109.9492 109.2962 107.8714 111.5931 109.4204 111.3177 107.843 109.1051 107.4119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 14 14 14 27 27 27 13 13 13 27 27 27 6 6 15 15 6 6 15 15 4 4 5 5 15 15 16 16 17 17 3 3 8 8 3 3 7 7 6 6 20 20 6 6 21 21 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 9 9 9 24 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 13 24 12 25 26 12 25 26 29 30 31 29 30 31 16 17 16 17 18 19 18 19 7 8 7 8 7 8 18 19 18 19 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 1 13 24 1 13 24 2 25 26 2 25 26 2 25 26 -178.4057 -55.3258 62.6194 178.9399 -60.275 57.2529 58.202 178.9871 -63.485 -61.0871 179.6411 61.0747 59.7096 -59.5623 -178.1287 143.5906 -2.7055 -1.3671 -147.6632 2.8489 -143.469 147.6904 1.3725 -54.9419 124.9665 -125.0596 54.8489 90.0563 -90.0353 -141.9463 0.003 0.0244 141.9737 179.9071 -0.3563 -0.0014 179.7353 -179.9043 0.5409 0.0041 -179.5506 -0.0025 179.9446 -179.7432 0.2038 -0.0031 -179.1074 179.5587 0.4543 0.0035 -179.9426 179.9987 0.0526 -0.0008 179.0801 -179.9959 -0.915 -116.4015 122.2836 0.3762 63.5936 -57.7213 -179.6286 58.9898 -60.5058 -178.734 -179.8524 60.6521 -57.5761 -57.3814 -176.8769 64.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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= 6349 LenP2D= 21142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.11D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00281 0.00629 0.00909 0.00955 0.01618 0.01703 0.02040 0.02079 0.02113 0.02147 0.02156 0.02160 0.02165 0.02182 0.02269 0.02589 0.02635 0.03143 0.03161 0.03539 0.04045 0.04946 0.05370 0.05852 0.06014 0.07060 0.07647 0.07952 0.08811 0.10192 0.10605 0.11254 0.12099 0.12810 0.15066 0.15509 0.15898 0.15993 0.16000 0.16013 0.16090 0.16107 0.16155 0.16670 0.17340 0.17693 0.21349 0.22010 0.22916 0.23198 0.24210 0.24795 0.24970 0.25319 0.27165 0.28981 0.31137 0.33217 0.33498 0.33707 0.33834 0.34149 0.34246 0.34267 0.34675 0.34899 0.35085 0.35172 0.35184 0.35238 0.35317 0.35558 0.35574 0.35582 0.35997 0.36320 0.39313 0.39988 0.42157 0.42713 0.44464 0.46119 0.46145 0.46513 0.48112 0.50878 RFO step: Lambda=-6.96862542D-08. 1 2 0.00090941 0.00000036 0.00000021 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.75883 1.90620 2.80487 2.79546 1.94595 2.90417 2.90448 2.84794 2.07582 2.90853 2.06750 2.06830 2.06806 2.06738 2.68056 2.68098 2.66787 2.07241 2.66740 2.07286 2.67780 2.67482 2.87333 2.07517 2.06756 2.94958 2.10875 2.08961 2.10262 2.10494 2.08652 2.08706 1.79868 2.02241 1.94747 1.95217 2.11581 2.00852 2.11423 2.00761 1.98923 2.06717 2.05215 2.06382 2.04818 1.99999 2.05050 2.06702 2.04853 2.06439 2.00060 2.10936 2.10904 2.06377 2.10835 2.07835 2.09647 2.11385 2.07597 2.09336 2.07483 2.09844 2.10940 2.10512 2.08754 2.09047 2.10041 2.11880 2.06371 1.93136 1.87474 1.91558 1.94945 1.90279 1.88928 1.88565 1.87878 1.99389 1.89261 1.92873 1.88139 1.99006 1.91194 1.90644 1.88935 1.88172 1.88123 -2.66590 -0.53377 1.51652 -2.74814 -0.70758 1.38101 1.27402 -2.96861 -0.88001 -1.04146 3.12163 1.06477 1.21729 -0.90279 -2.95966 2.47155 -0.05513 -0.04062 -2.56729 0.05659 -2.46830 2.56468 0.03979 -0.95563 2.23516 -2.20608 0.98471 1.56290 -1.52950 -2.51680 0.00049 -0.00222 2.51507 -3.09544 0.04055 -0.00180 3.13419 3.09911 -0.03948 0.00546 -3.13313 -0.00554 3.12375 -3.14147 -0.01218 -0.00181 -3.11790 3.13675 0.02066 0.00916 -3.12011 -3.09820 0.05572 -0.00551 3.11137 3.10163 -0.06468 -2.80635 1.38908 -0.69797 0.37016 -1.71760 2.47855 0.81181 -1.21977 3.00483 2.93265 0.90107 -1.15751 -1.25554 2.99606 0.93748 0.00007 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0.00004 0.00007 -0.00006 0.00003 -0.00005 0.00054 0.00045 0.00053 0.00033 0.00038 0.00032 0.00030 0.00036 0.00029 0.00009 0.00016 0.00017 0.00011 0.00018 0.00019 -0.00005 -0.00013 -0.00006 -0.00014 0.00012 0.00005 0.00011 0.00003 0.00000 -0.00009 -0.00006 -0.00015 -0.00001 -0.00011 0.00002 0.00001 0.00001 0.00000 -0.00011 -0.00008 -0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 0.00004 0.00014 0.00000 0.00010 0.00005 -0.00003 0.00005 -0.00003 -0.00001 -0.00011 0.00000 -0.00010 -0.00003 0.00004 -0.00004 0.00004 0.00097 0.00091 0.00089 0.00098 0.00092 0.00090 -0.00057 -0.00063 -0.00059 -0.00052 -0.00058 -0.00054 -0.00052 -0.00058 -0.00054 0.00015 -0.00003 -0.00010 -0.00003 0.00003 -0.00002 -0.00007 0.00000 0.00004 0.00012 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00009 -0.00007 0.00003 0.00007 0.00005 0.00002 0.00003 0.00022 -0.00015 -0.00003 0.00006 0.00013 -0.00012 0.00016 -0.00011 -0.00006 0.00008 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0.00026 0.00012 -0.00016 -0.00011 0.00000 -0.00011 -0.00016 0.00003 0.00003 0.00010 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00006 0.00000 0.00004 -0.00001 -0.00004 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00014 -0.00002 0.00009 0.00003 0.00003 0.00001 0.00020 -0.00015 -0.00002 0.00007 0.00017 -0.00018 0.00019 -0.00018 -0.00004 0.00008 0.00004 0.00011 -0.00010 -0.00005 0.00008 0.00004 -0.00009 0.00006 -0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00013 -0.00011 -0.00001 0.00009 -0.00007 0.00002 0.00001 -0.00004 0.00000 -0.00010 0.00010 -0.00002 -0.00006 0.00008 0.00004 0.00012 -0.00002 -0.00034 -0.00006 0.00027 0.00008 -0.00006 0.00005 -0.00007 0.00004 -0.00005 -0.00001 0.00009 0.00009 -0.00011 0.00003 -0.00009 0.00084 0.00052 0.00090 -0.00007 -0.00014 -0.00021 -0.00002 -0.00009 -0.00016 0.00012 0.00020 0.00021 0.00002 0.00010 0.00011 -0.00029 -0.00038 -0.00018 -0.00027 0.00033 0.00022 0.00026 0.00015 -0.00077 -0.00093 -0.00105 -0.00120 -0.00093 -0.00109 0.00015 0.00001 0.00005 -0.00009 -0.00015 -0.00021 0.00000 -0.00006 0.00020 0.00025 0.00005 0.00010 -0.00009 0.00009 -0.00003 0.00015 -0.00001 0.00003 -0.00006 -0.00002 0.00013 -0.00005 0.00032 0.00014 -0.00008 -0.00012 -0.00027 -0.00031 0.00020 0.00025 0.00016 0.00039 0.00044 0.00035 -0.00042 -0.00036 -0.00028 -0.00051 -0.00044 -0.00036 -0.00061 -0.00054 -0.00046 2.75908 1.90632 2.80471 2.79536 1.94595 2.90406 2.90432 2.84797 2.07585 2.90863 2.06749 2.06830 2.06806 2.06738 2.68049 2.68097 2.66793 2.07240 2.66744 2.07285 2.67777 2.67478 2.87340 2.07516 2.06755 2.94959 2.10862 2.08959 2.10271 2.10497 2.08656 2.08707 1.79888 2.02226 1.94744 1.95224 2.11598 2.00833 2.11443 2.00743 1.98919 2.06725 2.05220 2.06393 2.04808 1.99993 2.05059 2.06706 2.04844 2.06445 2.00055 2.10934 2.10904 2.06381 2.10833 2.07847 2.09636 2.11383 2.07606 2.09329 2.07485 2.09845 2.10936 2.10511 2.08744 2.09057 2.10039 2.11873 2.06379 1.93139 1.87486 1.91556 1.94912 1.90273 1.88954 1.88574 1.87872 1.99394 1.89254 1.92876 1.88134 1.99004 1.91203 1.90653 1.88924 1.88175 1.88114 -2.66506 -0.53324 1.51742 -2.74821 -0.70772 1.38080 1.27400 -2.96870 -0.88018 -1.04134 3.12184 1.06498 1.21732 -0.90269 -2.95955 2.47126 -0.05550 -0.04079 -2.56755 0.05692 -2.46809 2.56495 0.03994 -0.95640 2.23423 -2.20713 0.98351 1.56197 -1.53058 -2.51664 0.00050 -0.00216 2.51498 -3.09559 0.04033 -0.00180 3.13413 3.09931 -0.03923 0.00551 -3.13303 -0.00564 3.12384 -3.14150 -0.01203 -0.00182 -3.11787 3.13670 0.02064 0.00929 -3.12016 -3.09788 0.05586 -0.00560 3.11125 3.10135 -0.06499 -2.80615 1.38932 -0.69781 0.37055 -1.71716 2.47889 0.81138 -1.22014 3.00455 2.93214 0.90062 -1.15788 -1.25615 2.99552 0.93702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.003206 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 12 28 13 14 27 4 5 6 15 5 16 17 18 19 7 8 10 20 11 21 10 11 12 22 23 13 24 25 26 29 30 31 1.4599 1.0087 1.4843 1.4793 1.0298 1.5368 1.537 1.5071 1.0985 1.5391 1.0941 1.0945 1.0944 1.094 1.4185 1.4187 1.4118 1.0967 1.4115 1.0969 1.417 1.4155 1.5205 1.0981 1.0941 1.5608 1.1159 1.1058 1.1127 1.1139 1.1041 1.1044 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 13 13 14 4 4 5 5 6 3 3 5 5 16 3 3 4 4 18 3 3 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 1 9 9 13 2 2 2 12 12 25 2 2 2 29 29 30 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 14 27 27 6 15 6 15 15 16 17 16 17 17 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 9 13 24 13 24 24 12 25 26 25 26 26 29 30 31 30 31 31 103.0568 115.8755 111.5818 111.8509 121.2271 115.0794 121.1367 115.0273 113.9743 118.4401 117.5797 118.248 117.3521 114.5909 117.4852 118.4316 117.3722 118.2807 114.6258 120.8573 120.8391 118.2456 120.7998 119.0804 120.119 121.1144 118.9445 119.9409 118.8792 120.2315 120.8598 120.6142 119.607 119.775 120.3446 121.3981 118.2417 110.6585 107.4146 109.7545 111.6953 109.0216 108.2476 108.04 107.6463 114.2413 108.4386 110.5078 107.7957 114.0218 109.5459 109.2308 108.2516 107.8144 107.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 14 14 14 27 27 27 13 13 13 27 27 27 6 6 15 15 6 6 15 15 4 4 5 5 15 15 16 16 17 17 3 3 8 8 3 3 7 7 6 6 20 20 6 6 21 21 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 9 9 9 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 13 24 12 25 26 12 25 26 29 30 31 29 30 31 16 17 16 17 18 19 18 19 7 8 7 8 7 8 18 19 18 19 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 1 13 24 1 13 24 2 25 26 2 25 26 2 25 -152.7446 -30.5826 86.8904 -157.4566 -40.5414 79.1262 72.9961 -170.0888 -50.4211 -59.6714 178.8565 61.0066 69.7459 -51.7263 -169.5762 141.6091 -3.1585 -2.3272 -147.0948 3.2424 -141.4233 146.9455 2.2798 -54.7536 128.0653 -126.3992 56.4197 89.5475 -87.6337 -144.2018 0.0283 -0.1269 144.1031 -177.3557 2.3232 -0.1031 179.5758 177.5662 -2.2621 0.313 -179.5152 -0.3177 178.9774 -179.9932 -0.6981 -0.1038 -178.6426 179.7227 1.184 0.5249 -178.769 -177.5137 3.1923 -0.3158 178.2684 177.71 -3.7057 -160.792 79.5882 -39.9905 21.2087 -98.411 142.0102 46.5132 -69.8879 172.1643 168.0283 51.6272 -66.3206 -71.9373 171.6616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881315 0.000000 6.385843 7.942421 0.000000 7.458666 8.677648 1.496599 0.000000 7.335289 8.546098 1.496671 1.500627 0.000000 4.939177 6.481397 1.490304 2.576994 2.576036 0.000000 4.600965 6.077388 2.499018 3.142099 3.673059 1.394912 0.000000 4.273514 5.772725 2.499164 3.673397 3.140280 1.394845 2.416012 0.000000 2.382588 3.806733 4.280089 5.177945 5.176626 2.789786 2.416083 2.415991 0.000000 3.436410 4.814081 3.780778 4.467460 4.855128 2.416030 1.394939 2.789734 1.394889 0.000000 2.983844 4.423254 3.780901 4.855845 4.465700 2.416030 2.789794 1.394946 1.394783 2.415932 0.000000 1.433854 2.483400 5.771523 6.631580 6.630448 4.281220 3.781595 3.782223 1.491435 2.499559 2.500536 0.000000 2.428069 1.461124 6.513568 7.246090 7.085507 5.070282 4.764880 4.362249 2.518382 3.608441 3.057135 1.541534 0.000000 4.228438 1.455047 8.794287 9.429151 9.194409 7.394715 7.110500 6.599971 4.918367 5.942457 5.321020 3.778632 2.400156 0.000000 6.742074 8.600252 1.087757 2.198826 2.198960 2.191792 3.079815 3.079839 4.850786 4.341480 4.341534 6.318725 7.208192 9.539109 0.000000 8.351169 9.683818 2.219282 1.083573 2.221935 3.473939 3.920395 4.628068 6.113360 5.293616 5.837107 7.568606 8.265114 10.473903 2.473376 0.000000 7.345909 8.260623 2.241517 1.083489 2.216823 2.786859 3.003557 3.878235 4.982456 4.189372 4.854892 6.350350 6.860375 8.951443 3.112025 1.817929 0.000000 7.136968 8.029948 2.241742 2.216707 1.083420 2.785689 3.877323 3.001602 4.980538 4.853513 4.187213 6.348749 6.576227 8.536543 3.112305 3.090924 2.492407 0.000000 8.166601 9.486423 2.219408 2.221986 1.083681 3.472826 4.627821 3.917885 6.111581 5.836297 5.291105 7.567041 8.029208 10.119280 2.473563 2.507526 3.091185 1.817915 0.000000 5.483771 6.914308 2.719772 2.972927 3.912240 2.163150 1.086881 3.406216 3.395676 2.146431 3.876595 4.644761 5.661503 7.958546 3.182681 3.521767 2.764710 4.288013 4.817695 0.000000 4.987724 6.432006 2.719930 3.912641 2.971676 2.163043 3.406209 1.086926 3.395631 3.876570 2.146502 4.645763 5.049765 7.131460 3.181709 4.817360 4.289589 2.764623 3.518950 4.313275 0.000000 3.689972 4.857699 4.642791 5.154576 5.747371 3.394677 2.144986 3.876407 2.164300 1.086772 3.406823 2.721779 3.874546 6.041999 5.158084 5.886534 4.757271 5.776587 6.741757 2.453781 4.963277 0.000000 2.903350 4.151996 4.638668 5.746518 5.150225 3.391634 3.875916 2.140607 2.167769 3.408852 1.086392 2.729784 2.918894 4.912096 5.151041 6.739817 5.779279 4.755157 5.879515 4.962748 2.447427 4.318320 0.000000 2.040474 2.711448 6.235038 6.966794 7.184155 4.771667 3.965407 4.550536 2.134763 2.572605 3.406050 1.097307 2.166084 4.060778 6.772047 7.842536 6.590208 6.967383 8.163734 4.630750 5.508242 2.328668 3.790674 0.000000 2.689456 2.077120 6.405330 7.228829 6.842040 5.027711 5.025640 4.064914 2.779581 4.059630 2.783405 2.175332 1.096506 2.622368 7.085451 8.276617 6.946688 6.262690 7.707773 6.020530 4.545647 4.561116 2.294564 3.074196 0.000000 3.371227 2.110263 6.355684 6.874972 6.805026 4.980324 4.609219 4.442050 2.746179 3.551545 3.331713 2.167758 1.097563 2.637757 7.168839 7.901617 6.351554 6.225493 7.799900 5.417810 5.163824 3.762331 3.398195 2.522948 1.773590 0.000000 3.183541 1.019606 8.238779 8.895120 8.930294 6.768771 6.160392 6.244930 4.055794 4.823533 4.931036 2.671075 2.041749 2.035202 8.892922 9.861144 8.409704 8.471728 9.914228 6.880829 7.016170 4.637531 4.845651 2.466198 2.929667 2.421380 0.000000 0.972623 2.448681 7.332895 8.365061 8.253405 5.872934 5.470945 5.194344 3.217179 4.226110 3.861389 1.957203 2.535356 3.799508 7.709635 9.268405 8.195719 8.005874 9.099682 6.315277 5.883039 4.319416 3.661390 2.285272 2.894887 3.545059 2.683619 0.000000 4.861631 2.118699 8.737202 9.205280 9.043531 7.390461 7.056309 6.713827 5.086783 5.951400 5.541031 4.110548 2.684288 1.095001 9.567437 10.246528 8.623564 8.334744 10.003071 7.832611 7.276776 6.003943 5.270083 4.284717 3.025678 2.450205 2.408080 4.553878 0.000000 4.838459 2.091401 9.827745 10.478504 10.270243 8.406354 8.060716 7.619872 5.837189 6.832083 6.305926 4.571434 3.348855 1.094446 10.545178 11.513838 9.991799 9.626270 11.195999 8.881457 8.158106 6.832294 5.871259 4.716689 3.616332 3.644989 2.374753 4.224271 1.769535 0.000000 4.426919 2.115177 8.742450 9.439548 9.032350 7.395767 7.317392 6.439847 5.092869 6.258071 5.204910 4.117400 2.680022 1.094799 9.476641 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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 1.13230 0.85950 0.94215 0.91173 1.05541 1.27696 1.13038 0.26341 0.48158 0.38543 1.15935 0.83098 0.83777 0.74599 0.93867 0.97670 1.13803 0.13641 0.18804 0.33579 1.17414 0.81420 0.73266 0.51792 0.89381 0.88907 0.91235 0.09538 0.11110 0.13764 1.17416 0.81438 0.73294 0.58101 0.93816 0.90757 0.86630 0.22587 0.17641 0.10832 1.17416 0.81438 0.73305 0.58045 0.94458 0.87011 0.89735 0.23035 0.11607 0.16325 1.17436 0.81394 0.75907 0.38852 0.90956 0.82531 0.87582 -0.13409 0.02296 -0.13756 1.17434 0.81396 0.75000 0.55066 0.93496 0.82240 0.88036 0.12714 0.20570 0.18085 1.17434 0.81394 0.74876 0.56897 0.93242 0.82653 0.87873 0.07710 0.22994 0.21204 1.17431 0.81391 0.75867 0.34740 0.91062 0.83179 0.88220 -0.18324 -0.00660 -0.12254 1.17435 0.81397 0.75085 0.55545 0.93429 0.82148 0.87983 0.11886 0.23589 0.21481 1.17433 0.81395 0.75206 0.53536 0.93988 0.81820 0.87987 0.10320 0.19857 0.16404 1.17436 0.81392 0.74083 0.61783 0.90559 0.87185 0.81044 0.14725 0.14395 0.05297 1.17431 0.81416 0.73551 0.61056 0.79516 0.90261 0.95289 0.03242 0.10878 0.31927 1.17423 0.81437 0.73519 0.67407 0.92043 0.83524 0.94897 0.19566 0.11806 0.22752 0.51889 0.21913 0.51907 0.23960 0.51725 0.24421 0.51727 0.24371 0.51903 0.23971 0.52033 0.23116 0.52021 0.23170 0.52148 0.24218 0.52017 0.23353 0.52639 0.27829 0.51887 0.23977 0.51987 0.27503 0.51366 0.23351 0.49166 0.15735 0.51953 0.28227 0.51744 0.25152 0.51629 0.25102 0.6641 1.5314 -2.4410 2.9572 -70.8518 -85.3990 -83.4338 3.5738 -8.4841 6.1580 9.0431 -5.5042 -3.5389 3.5738 -8.4841 6.1580 3.7999 -8.8870 1.9716 3.5547 -6.2106 -18.3572 -5.7042 -2.1914 -1.8379 2.5558 -4466.2267 -591.4801 -389.1615 37.9650 -137.6255 -17.4544 8.8393 6.3915 8.3113 -872.2151 -847.3775 -155.1792 17.1480 -1.4103 -3.5204 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:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695419 0.000000 6.557715 8.021663 0.000000 7.668244 8.757935 1.536822 0.000000 7.407471 8.743875 1.536983 1.539129 0.000000 5.095796 6.538457 1.507067 2.652271 2.651233 0.000000 4.891626 5.969403 2.544854 3.248368 3.780439 1.418490 0.000000 4.207985 5.949208 2.544818 3.791079 3.258399 1.418714 2.435084 0.000000 2.451432 3.815565 4.366119 5.349115 5.346455 2.859739 2.457367 2.452475 0.000000 3.752440 4.661821 3.843454 4.606174 4.994709 2.460901 1.411775 2.813030 1.417033 0.000000 2.806069 4.636748 3.845749 5.005173 4.612456 2.464707 2.819728 1.411525 1.415453 2.439035 0.000000 1.459908 2.464590 5.886318 6.827636 6.826835 4.379604 3.848420 3.850217 1.520499 2.547461 2.554078 0.000000 2.435474 1.484273 6.601979 7.285763 7.331370 5.135511 4.544800 4.674557 2.550063 3.295759 3.473843 1.560849 0.000000 3.919263 1.479296 8.932181 9.535091 9.464679 7.503808 7.012312 6.877885 4.982008 5.801242 5.637439 3.801567 2.511543 0.000000 6.980029 8.671479 1.098476 2.235981 2.235502 2.196185 3.107801 3.094567 4.894088 4.370499 4.364136 6.394434 7.295163 9.684234 0.000000 8.617839 9.738734 2.271631 1.094071 2.271535 3.548337 4.021724 4.742071 6.271941 5.421040 5.976774 7.753270 8.263404 10.552544 2.524006 0.000000 7.519124 8.279169 2.262136 1.094497 2.261596 2.843441 3.093705 3.987839 5.157819 4.327802 5.007345 6.548588 6.797675 8.964770 3.138092 1.841609 0.000000 7.071681 8.252939 2.261092 2.261727 1.094369 2.840026 3.967705 3.111354 5.151351 4.988099 4.337089 6.545339 6.876682 8.839119 3.136393 3.153858 2.545162 0.000000 8.226896 9.717182 2.271630 2.271856 1.094009 3.546716 4.735899 4.025065 6.267737 5.968650 5.421965 7.751665 8.330252 10.445595 2.523081 2.575273 3.153717 1.841809 0.000000 5.870546 6.740916 2.745417 3.035813 3.984925 2.174161 1.096671 3.428677 3.450085 2.179361 3.916393 4.725354 5.320142 7.762575 3.208208 3.587783 2.802256 4.342900 4.900925 0.000000 4.838628 6.711199 2.742922 3.999774 3.053902 2.173074 3.427935 1.096912 3.445076 3.909924 2.177423 4.729628 5.518487 7.547803 3.182624 4.907548 4.371209 2.839652 3.594183 4.332636 0.000000 4.123912 4.563028 4.718091 5.306284 5.901035 3.450813 2.175054 3.911033 2.181597 1.098131 3.436285 2.752353 3.311973 5.727582 5.198740 6.026576 4.912615 5.927659 6.889666 2.504645 5.007887 0.000000 2.409621 4.493411 4.733062 5.926896 5.335731 3.461904 3.913479 2.190577 2.160138 3.422143 1.094105 2.735452 3.599616 5.409225 5.199945 6.910962 5.962154 4.951559 6.051123 5.010091 2.529138 4.328861 0.000000 2.116088 2.793553 6.345048 7.274282 7.447125 4.869526 4.096693 4.559944 2.159438 2.716734 3.379822 1.115904 2.184551 4.244200 6.746109 8.112353 6.998109 7.290655 8.370205 4.812189 5.505330 2.541642 3.667928 0.000000 2.747134 2.102586 6.340715 6.972460 6.858226 4.940719 4.601268 4.343001 2.714866 3.575063 3.235494 2.179626 1.105772 2.612816 7.126603 8.007953 6.475233 6.268772 7.840822 5.445116 5.055633 3.850620 3.256540 3.087253 0.000000 3.406362 2.190254 6.560131 7.055641 7.320487 5.154966 4.329240 4.993281 2.865877 3.113825 3.987563 2.211584 1.112658 2.997061 7.293015 7.981119 6.448320 6.917865 8.370378 4.915222 5.932510 2.853975 4.361591 2.488424 1.792424 0.000000 3.138320 1.029754 8.504949 9.242463 9.351785 7.011598 6.282394 6.542172 4.228803 4.903000 5.233432 2.791772 2.094724 2.093476 9.092373 10.171441 8.757823 8.946009 10.336875 6.962129 7.377607 4.595865 5.178544 2.698277 2.974479 2.467820 0.000000 1.008719 2.005985 7.427605 8.458146 8.209523 5.951714 5.679015 5.072846 3.228396 4.462944 3.661990 1.953007 2.303819 3.127107 7.911816 9.433803 8.222656 7.792971 9.058419 6.623814 5.683446 4.692518 3.202178 2.494127 2.655432 3.351556 2.491883 0.000000 4.744096 2.184174 9.103256 9.538786 9.596457 7.723660 7.122743 7.265367 5.370041 5.962377 6.131486 4.327396 2.846998 1.113884 9.917405 10.531962 8.860518 8.961663 10.618944 7.757008 7.991080 5.772389 6.062047 4.695606 2.938982 2.923439 2.576675 4.060250 0.000000 4.451316 2.121405 9.934874 10.592702 10.497364 8.484996 7.989167 7.803266 5.860841 6.728125 6.505780 4.552443 3.446309 1.104140 10.646557 11.607536 10.045116 9.876777 11.461331 8.746959 8.445402 6.607721 6.178131 4.866018 3.646637 3.954998 2.397045 3.523537 1.797287 0.000000 3.938353 2.117621 8.699410 9.306836 9.081070 7.323822 7.030864 6.568191 4.995083 5.941414 5.384341 4.005873 2.779404 1.104425 9.489283 10.361966 8.769333 8.367450 10.020863 7.855436 7.109525 6.060813 5.034325 4.688901 2.432830 3.425923 2.986292 3.209841 1.792545 1.784348 0.000000 1.7887613 0.2596184 0.2547770 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= 170 170 170 170 170 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 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= 6316 LenP2D= 20964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.16D-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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.301806903685 -596.387565566507 -0.085758662822 -596.569686133822 -0.182120567315 -596.576390257918 -0.006704124096 -596.580965218427 -0.004574960509 -596.581161063218 -0.000195844790 -596.581178702648 -0.000017639430 -596.581181322767 -0.000002620119 -596.581302209081 -0.000120886315 -596.581302313181 -0.000000104100 -596.581302323784 -0.000000010603 -596.581302367104 -0.000000043320 -596.581302371219 -0.000000004115 -596.581302371268 -0.000000000049 -596.581302371281 -0.000000000013 -596.581302371 15 5.945128886455e+02 -3.099220130655e+03 1.052953074593e+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= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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. 2.61279596e-01 6.02503966e-01 -9.60370407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.011964795 -0.012763728 0.023475962 0.000339326 -0.010116429 0.009186968 0.014307739 -0.014134987 0.007840686 -0.016293201 -0.003269380 -0.023705019 -0.010825367 0.023213666 0.013684709 -0.018101720 0.000004264 0.001482983 0.001123027 -0.006445168 -0.007604797 0.005850020 0.003624203 0.008179734 0.011569413 -0.003054646 -0.003536723 -0.002145120 -0.003840529 -0.006193570 -0.001868823 0.006488687 0.009592044 0.010941798 0.009451043 -0.004028409 -0.005908495 -0.004030845 -0.002567484 0.013508934 0.000116775 0.001671903 -0.001859569 -0.004984041 0.003871515 -0.006713039 -0.002324711 -0.003038653 0.004996737 -0.000584480 -0.005546513 0.006144047 0.004208867 0.001265251 -0.005457907 0.002957822 0.004400537 -0.006039733 -0.001082952 -0.002993782 -0.004947177 0.003313637 0.003119386 0.004986220 -0.003741209 -0.003721128 0.006091276 0.000618617 0.003077073 -0.000709669 -0.001533068 -0.014821013 -0.002859833 0.001849331 0.004877207 -0.009423075 0.007322670 -0.009056881 0.003677941 -0.008265630 -0.007117827 0.019771577 0.002383111 0.002668284 -0.003098187 0.011611178 -0.008967868 0.007370983 0.000416435 -0.000091470 -0.002463330 0.002591498 0.004596897 0.023705019 0.008265020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.600018704953 -596.600058422359 -0.000039717406 -596.600057939166 0.000000483193 -596.600058713165 -0.000000774000 -596.600058726438 -0.000000013272 -596.600058733244 -0.000000006807 -596.600058733616 -0.000000000372 -596.600058733623 -0.000000000007 -596.600058733636 -0.000000000013 -596.600058734 9 5.935047460255e+02 -3.074198891771e+03 1.041151502309e+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= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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 -18.732948 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0.441177 0.447347 0.455720 0.466335 0.472681 0.494504 0.506657 0.533420 0.544103 0.566171 0.589895 0.623274 0.631178 0.641790 0.646665 0.685392 0.722340 0.746306 0.752033 0.771205 0.784279 0.820792 0.832074 0.849422 0.901555 0.921520 0.931744 0.947196 0.962359 0.976813 0.986794 0.997768 1.007601 1.014250 1.041707 1.059841 1.063388 1.065945 1.067965 1.092554 1.098898 1.140580 1.147714 1.168496 1.190241 1.209708 1.225241 1.260445 1.287117 1.354969 1.396725 1.461605 1.494463 1.761905 22.339660 22.505067 22.518643 22.550328 22.588206 22.595865 22.619391 22.627823 22.658794 22.680233 22.750405 22.801944 31.470344 41.558157 29.118085 22.050090 15.958987 15.958131 15.958790 15.957337 15.955519 15.954582 15.954638 15.958127 15.954527 15.957634 15.954428 15.954339 2.407154 1.870908 1.455078 1.504707 1.616114 1.603703 1.568376 1.548831 1.483961 1.356499 1.517663 1.423003 1.328083 1.176424 1.151148 1.126480 1.272508 1.215350 1.308404 1.357313 1.242212 1.418883 1.210544 1.203218 1.176521 1.258340 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2.554808 2.681945 2.823613 2.820570 3.100744 2.874860 3.303719 3.016141 4.914492 57.411354 57.409490 57.410894 57.406869 57.404930 57.407983 57.378246 57.390546 57.389138 57.383974 57.398944 57.382924 80.072784 105.847891 5.935047460255D+02 PT1943S Mon May 8 17:19:24 2017 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 -0.438861 -0.287729 -0.278268 -0.525120 -0.523732 0.502130 -0.440388 -0.462783 0.593472 -0.499765 -0.379459 -0.278995 -0.445675 -0.643746 0.261982 0.241328 0.238535 0.239030 0.241270 0.248512 0.248099 0.236337 0.246301 0.195322 0.241354 0.205101 0.252829 0.350995 0.198199 0.231041 0.232685 0.00000 -9.90488 -9.90372 -9.90258 -9.89710 -9.89457 -9.89451 -9.89428 -9.89190 -9.88893 -0.91187 -0.83082 -0.78342 -0.75943 -0.69436 -0.66267 -0.65493 -0.60482 -0.56712 -0.54366 -0.53026 -0.52495 -0.49608 -0.45625 -0.44852 -0.43280 -0.42463 -0.41661 -0.41241 -0.39241 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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 1.13235 0.85946 0.94239 0.92775 1.07728 1.31301 1.04853 0.30232 0.51329 0.35929 1.15935 0.83111 0.82868 0.75147 0.90814 0.93683 1.19869 0.12496 0.15535 0.46698 1.17422 0.81423 0.72951 0.54808 0.87994 0.87434 0.90155 0.09235 0.11868 0.14689 1.17424 0.81441 0.73211 0.60254 0.92903 0.89673 0.84699 0.21697 0.19313 0.09745 1.17424 0.81441 0.73238 0.60229 0.93181 0.87292 0.86754 0.22005 0.14726 0.13915 1.17440 0.81400 0.75645 0.42180 0.89519 0.78752 0.90043 -0.12799 0.13432 -0.23407 1.17439 0.81400 0.74906 0.56834 0.91994 0.78326 0.90868 0.10911 0.23468 0.17412 1.17439 0.81399 0.74922 0.57222 0.92169 0.78329 0.90596 0.08469 0.24625 0.16946 1.17439 0.81395 0.75540 0.41334 0.89462 0.78849 0.90432 -0.15832 0.14528 -0.18183 1.17437 0.81403 0.74801 0.55763 0.91970 0.79377 0.90359 0.10421 0.25173 0.16389 1.17438 0.81399 0.75047 0.56674 0.92472 0.76885 0.91926 0.07449 0.22445 0.18255 1.17442 0.81400 0.73768 0.61908 0.88505 0.91496 0.75397 0.10323 0.14789 0.04108 1.17438 0.81420 0.73473 0.62430 0.77454 0.91735 0.92826 0.03838 0.14674 0.28039 1.17429 0.81445 0.73400 0.68245 0.90593 0.82670 0.94121 0.19170 0.12417 0.22058 0.51458 0.23386 0.51412 0.25307 0.51266 0.25657 0.51255 0.25525 0.51412 0.25233 0.51601 0.24599 0.51572 0.24671 0.51662 0.25840 0.51078 0.21067 0.51617 0.28398 0.51237 0.24808 0.51360 0.26866 0.50357 0.22083 0.46465 0.17482 0.51146 0.28316 0.51254 0.25975 0.51250 0.25176 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 -0.475653 -0.361550 -0.279782 -0.503609 -0.502066 0.477949 -0.435586 -0.421146 0.450354 -0.430940 -0.399904 -0.191354 -0.433280 -0.615484 0.251559 0.232809 0.230761 0.232194 0.233548 0.237993 0.237567 0.224975 0.278545 0.199844 0.239545 0.217743 0.275607 0.360532 0.205383 0.227708 0.235737 0.00000 6.55467250e-01 5.60751382e-01 -1.12474377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6660 1.4253 -2.8588 3.6028 -65.3195 -86.3352 -84.5945 4.5715 -9.2584 5.2842 13.4302 -7.5854 -5.8448 4.5715 -9.2584 5.2842 46.6724 -12.0030 -4.5777 5.5257 -1.8974 -22.1473 -11.1565 -2.0312 -3.5478 5.4493 -4396.9911 -473.9868 -503.2482 93.7787 -87.9984 8.8862 22.1045 28.1859 30.7624 -910.0392 -909.5033 -166.6105 37.1420 -5.0265 1.3003 0 -596.6000587 6.384E-9 2.316E-5 9.9850563,-5.6395895,-4.3454669,3.3988147,-6.8833927,3.928683 C01 [X(C12H17N1O1)] 0.6554672 0.5607514 -1.1247438 @ 0.000015732 -0.000018087 0.000041031 -0.000032661 0.000014147 0.000009110 0.000023797 0.000088848 -0.000034104 -0.000010252 -0.000036792 0.000015828 0.000008477 -0.000047686 0.000023649 0.000031167 -0.000037858 0.000001837 -0.000054790 0.000014285 0.000019795 -0.000034058 0.000016463 -0.000016527 -0.000056968 0.000015403 -0.000000614 0.000047375 -0.000003766 0.000009515 0.000039932 -0.000003863 -0.000011123 0.000050996 -0.000032340 -0.000052378 0.000035538 0.000004917 -0.000003053 -0.000039841 -0.000026892 0.000013111 -0.000019100 -0.000006024 -0.000007118 0.000001874 0.000006417 -0.000021595 -0.000002327 0.000010710 -0.000008720 -0.000005557 0.000012877 0.000003560 0.000000616 0.000013946 0.000010641 0.000011290 -0.000006125 -0.000009131 0.000008723 -0.000005201 0.000005784 -0.000013153 -0.000002321 -0.000007360 -0.000005608 -0.000004996 0.000003390 -0.000025417 0.000018752 0.000017312 0.000003488 -0.000004330 0.000007056 -0.000012977 0.000011160 -0.000031234 -0.000004965 -0.000010421 -0.000001941 0.000018034 0.000005713 0.000024154 0.000003572 0.000003638 -0.000012658 0.000012776 0.000004474 0.000002085 0.000004287 0.000004953 0.000009697 174.13449999999995 AuxInfo=1/0/N:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000034776 EM64L-G09RevD.01 8-May-2017 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:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14278.inp" -scrdir="/scratch/" chk=000034776-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 000034776 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| 0.000174 0.000048 0.100968 0.031082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.388368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.9426006298 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:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695419 0.000000 6.557716 8.021664 0.000000 7.668244 8.757935 1.536822 0.000000 7.407471 8.743875 1.536984 1.539129 0.000000 5.095796 6.538457 1.507067 2.652271 2.651232 0.000000 4.891626 5.969403 2.544854 3.248368 3.780438 1.418490 0.000000 4.207986 5.949208 2.544819 3.791078 3.258398 1.418713 2.435084 0.000000 2.451432 3.815565 4.366120 5.349115 5.346455 2.859739 2.457368 2.452475 0.000000 3.752440 4.661820 3.843454 4.606174 4.994709 2.460901 1.411775 2.813030 1.417033 0.000000 2.806070 4.636748 3.845749 5.005173 4.612455 2.464707 2.819728 1.411525 1.415453 2.439035 0.000000 1.459907 2.464591 5.886318 6.827636 6.826835 4.379604 3.848420 3.850217 1.520499 2.547460 2.554078 0.000000 2.435473 1.484273 6.601980 7.285763 7.331370 5.135511 4.544800 4.674557 2.550063 3.295758 3.473844 1.560849 0.000000 3.919262 1.479296 8.932181 9.535090 9.464679 7.503808 7.012311 6.877884 4.982008 5.801241 5.637439 3.801567 2.511543 0.000000 6.980029 8.671479 1.098475 2.235980 2.235502 2.196185 3.107800 3.094566 4.894088 4.370499 4.364136 6.394434 7.295163 9.684234 0.000000 8.617839 9.738734 2.271630 1.094072 2.271536 3.548337 4.021723 4.742070 6.271941 5.421040 5.976774 7.753270 8.263404 10.552543 2.524005 0.000000 7.519125 8.279170 2.262136 1.094496 2.261597 2.843441 3.093706 3.987839 5.157820 4.327803 5.007345 6.548589 6.797676 8.964770 3.138092 1.841609 0.000000 7.071682 8.252939 2.261092 2.261726 1.094368 2.840026 3.967705 3.111353 5.151351 4.988099 4.337089 6.545339 6.876683 8.839119 3.136392 3.153858 2.545162 0.000000 8.226896 9.717182 2.271630 2.271856 1.094009 3.546715 4.735899 4.025064 6.267737 5.968650 5.421964 7.751664 8.330252 10.445594 2.523081 2.575273 3.153717 1.841808 0.000000 5.870546 6.740916 2.745417 3.035813 3.984925 2.174161 1.096671 3.428677 3.450084 2.179361 3.916393 4.725354 5.320142 7.762575 3.208207 3.587782 2.802257 4.342901 4.900925 0.000000 4.838628 6.711199 2.742922 3.999773 3.053902 2.173074 3.427935 1.096912 3.445076 3.909924 2.177422 4.729627 5.518487 7.547803 3.182624 4.907548 4.371210 2.839652 3.594183 4.332635 0.000000 4.123911 4.563027 4.718092 5.306284 5.901035 3.450814 2.175054 3.911033 2.181597 1.098131 3.436285 2.752353 3.311972 5.727581 5.198740 6.026576 4.912616 5.927660 6.889666 2.504645 5.007887 0.000000 2.409622 4.493412 4.733062 5.926895 5.335730 3.461903 3.913478 2.190577 2.160137 3.422142 1.094104 2.735451 3.599616 5.409225 5.199944 6.910961 5.962154 4.951558 6.051122 5.010090 2.529137 4.328860 0.000000 2.116088 2.793554 6.345048 7.274281 7.447124 4.869526 4.096693 4.559944 2.159437 2.716733 3.379822 1.115904 2.184550 4.244200 6.746109 8.112352 6.998109 7.290655 8.370204 4.812188 5.505329 2.541641 3.667928 0.000000 2.747134 2.102585 6.340716 6.972460 6.858226 4.940720 4.601269 4.343001 2.714867 3.575063 3.235495 2.179626 1.105772 2.612815 7.126603 8.007953 6.475234 6.268773 7.840822 5.445115 5.055633 3.850620 3.256541 3.087253 0.000000 3.406361 2.190255 6.560131 7.055640 7.320486 5.154966 4.329240 4.993281 2.865877 3.113824 3.987563 2.211584 1.112657 2.997061 7.293015 7.981118 6.448321 6.917866 8.370377 4.915221 5.932509 2.853975 4.361591 2.488423 1.792423 0.000000 3.138319 1.029755 8.504949 9.242463 9.351785 7.011598 6.282394 6.542172 4.228803 4.903000 5.233433 2.791773 2.094724 2.093476 9.092373 10.171441 8.757824 8.946009 10.336876 6.962129 7.377607 4.595865 5.178544 2.698278 2.974479 2.467820 0.000000 1.008719 2.005985 7.427605 8.458146 8.209523 5.951714 5.679015 5.072846 3.228396 4.462943 3.661990 1.953007 2.303819 3.127107 7.911816 9.433802 8.222657 7.792971 9.058419 6.623814 5.683445 4.692518 3.202179 2.494127 2.655432 3.351556 2.491883 0.000000 4.744096 2.184174 9.103257 9.538786 9.596457 7.723660 7.122743 7.265367 5.370042 5.962377 6.131486 4.327397 2.846998 1.113885 9.917404 10.531962 8.860519 8.961664 10.618944 7.757008 7.991079 5.772388 6.062047 4.695606 2.938981 2.923440 2.576675 4.060250 0.000000 4.451316 2.121405 9.934875 10.592702 10.497364 8.484997 7.989167 7.803267 5.860842 6.728125 6.505781 4.552444 3.446309 1.104141 10.646557 11.607536 10.045117 9.876778 11.461332 8.746959 8.445402 6.607721 6.178131 4.866018 3.646637 3.954999 2.397046 3.523537 1.797288 0.000000 3.938353 2.117621 8.699410 9.306836 9.081070 7.323822 7.030864 6.568190 4.995083 5.941414 5.384341 4.005873 2.779404 1.104425 9.489283 10.361966 8.769334 8.367450 10.020862 7.855436 7.109524 6.060812 5.034325 4.688901 2.432829 3.425923 2.986292 3.209841 1.792545 1.784348 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:14,4,5,7,8,10,11,13,3,6,9,12,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;;s7s9;s8s9;s1s9;s2s12;s2;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s13;s13;s2;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7887614 0.2596184 0.2547770 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= 6316 LenP2D= 20964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.16D-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= 167 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.353364287223 -596.427931819100 -0.074567531877 -596.585839541976 -0.157907722876 -596.593737673988 -0.007898132012 -596.599491370713 -0.005753696725 -596.599934021027 -0.000442650314 -596.599955347469 -0.000021326442 -596.599959230957 -0.000003883488 -596.600060044351 -0.000100813394 -596.600060006876 0.000000037475 -596.600060188553 -0.000000181677 -596.600060242370 -0.000000053817 -596.600060246489 -0.000000004119 -596.600060246583 -0.000000000094 -596.600060246625 -0.000000000042 -596.600060246627 -0.000000000002 -596.600060247 16 5.935046887902e+02 -3.074198800858e+03 1.041151451192e+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= 2.58D+02 6.07D+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= 6.54D+01 1.67D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.72D-01 4.19D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 4.87D-05 8.71D-04. 48 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 8.22D-09 1.25D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 5.24D-13 5.42D-08. 1 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.64D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.709 -2.832 114.169 4.499 16.392 109.502 288.027 -10.350 211.201 12.097 53.458 197.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.200S Mon May 8 17:25:33 2017 -18.73294 -14.00496 -9.94604 -9.92857 -9.92527 -9.90488 -9.90373 -9.90259 -9.89711 -9.89457 -9.89451 -9.89428 -9.89190 -9.88893 -0.91186 -0.83081 -0.78342 -0.75943 -0.69436 -0.66267 -0.65493 -0.60482 -0.56712 -0.54366 -0.53026 -0.52495 -0.49608 -0.45625 -0.44852 -0.43280 -0.42463 -0.41661 -0.41241 -0.39241 -0.38083 -0.37651 -0.36466 -0.35962 -0.34538 -0.33233 -0.32679 -0.31561 -0.30852 -0.29318 -0.28917 -0.26272 -0.25703 -0.24533 -0.21616 -0.20899 -0.20089 -0.18873 -0.02913 -0.02679 0.04703 0.08402 0.08896 0.09211 0.09740 0.09960 0.10510 0.10746 0.11190 0.12011 0.12220 0.13656 0.14407 0.15272 0.15763 0.16230 0.16815 0.17431 0.17625 0.18376 0.19820 0.21316 0.21689 0.22181 0.22467 0.23842 0.24767 0.25574 0.26239 0.26848 0.27688 0.27750 0.28481 0.28592 0.29021 0.29925 0.32063 0.32331 0.33080 0.34549 0.35349 0.36477 0.36936 0.37530 0.38105 0.38517 0.40084 0.40444 0.41462 0.41957 0.42488 0.42847 0.44118 0.44728 0.45571 0.46634 0.47266 0.49451 0.50666 0.53344 0.54409 0.56618 0.58991 0.62328 0.63117 0.64179 0.64667 0.68542 0.72234 0.74631 0.75203 0.77121 0.78429 0.82079 0.83208 0.84942 0.90154 0.92152 0.93174 0.94719 0.96236 0.97681 0.98679 0.99777 1.00760 1.01425 1.04171 1.05984 1.06338 1.06595 1.06796 1.09255 1.09891 1.14057 1.14772 1.16848 1.19024 1.20969 1.22520 1.26044 1.28711 1.35498 1.39671 1.46161 1.49446 1.76191 22.33966 22.50507 22.51864 22.55033 22.58821 22.59587 22.61939 22.62782 22.65879 22.68023 22.75040 22.80194 31.47035 41.55816 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 -0.475636 -0.361575 -0.279785 -0.503644 -0.502031 0.477849 -0.435440 -0.421181 0.450236 -0.430991 -0.399822 -0.191322 -0.433177 -0.615453 0.251572 0.232828 0.230758 0.232194 0.233536 0.237967 0.237591 0.224984 0.278537 0.199825 0.239525 0.217713 0.275611 0.360517 0.205377 0.227705 0.235730 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 -0.115119 -0.085965 -0.028213 -0.040058 -0.036300 0.477849 -0.197473 -0.183590 0.450236 -0.206007 -0.121285 0.008503 0.024061 0.053359 0.00000 -6.72158245e-01 -1.24250786e+00 1.17623824e-01 1.93709432e+02 -2.83180535e+00 1.14169140e+02 4.49877919e+00 1.63919137e+01 1.09502492e+02 -4.3863 -0.0008 -0.0004 0.0005 4.1106 13.0036 20.6660 34.7809 44.0202 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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