Gaussian 09 GINC-KIMIK2022 CBGUSER 000034559 EM64L-G09RevD.01 10-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 212.16259999999988 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28748.inp" -scrdir="/scratch/" chk=000034559.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 000034559 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 14 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 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 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 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 9 17 3 5 6 7 8 12 10 11 9 13 10 18 11 19 14 20 21 23 24 25 15 22 16 26 16 27 28 29 30 31 1.3628 1.4261 1.2533 1.3987 1.4054 1.3948 1.3949 1.4914 1.3948 1.3948 1.392 1.3923 1.3948 1.0869 1.3948 1.0869 1.3948 1.087 1.087 1.0953 1.0953 1.0944 1.3949 1.0867 1.3948 1.0866 1.3949 1.0861 1.0861 1.0933 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 2 7 7 8 2 2 10 3 3 9 4 4 10 4 4 11 1 1 6 5 5 7 5 5 8 4 4 4 23 23 24 6 6 15 9 9 16 13 13 16 14 14 15 1 1 1 29 29 30 1 2 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 6 8 12 12 10 11 11 9 13 13 10 18 18 11 19 19 6 14 14 7 20 20 8 21 21 23 24 25 24 25 25 15 22 22 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 117.0076 109.9945 109.9849 119.9885 120.0064 120.0051 120.0086 119.9963 119.9951 120.4151 119.2024 120.3825 120.0052 120.6922 119.3025 120.0063 120.6821 119.3114 120.9665 119.2176 119.8159 120.0053 120.5275 119.4672 119.9996 120.5371 119.4632 111.1469 111.1463 110.0722 106.9867 108.6951 108.6924 119.807 120.7184 119.4746 119.997 120.42 119.5829 119.9924 120.0108 119.9968 120.0051 120.0004 119.9944 108.2369 110.4925 110.7004 108.6588 108.6103 110.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 5 3 3 2 2 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 11 11 2 2 10 10 3 3 13 13 3 3 9 9 4 4 18 18 4 4 19 19 1 1 6 6 6 6 22 22 9 9 26 26 13 13 27 27 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 9 9 17 17 17 3 5 5 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 14 29 30 31 6 10 11 9 13 10 18 10 18 11 19 11 19 23 24 25 23 24 25 7 20 7 20 8 21 8 21 1 14 1 14 15 22 15 22 5 20 5 20 5 21 5 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 90.0046 -90.0128 -179.306 61.8286 -60.3783 179.9931 90.0082 -90.0126 90.0124 -89.9989 0.0017 179.8857 -179.9878 -0.1038 -0.0017 -179.878 179.9878 0.1115 -149.5315 -30.4878 89.9884 30.4791 149.5227 -90.001 179.9718 0.0206 -0.0074 -179.9586 -179.9718 -0.0553 0.0074 179.9239 -0.0215 179.9959 179.9899 0.0074 -179.987 -0.0482 0.0016 179.9404 0.0028 179.9546 -179.8828 0.069 -0.0028 -179.9202 179.8752 -0.0422 -179.9961 -0.0348 -0.0133 179.948 -0.0049 179.9889 -179.9444 0.0494 0.0101 -179.9986 -179.9515 0.0398 -0.001 -179.9923 -179.9947 0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 8515 NPrTT= 43764 LenC2= 7516 LenP2D= 24638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.04D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00239 0.00921 0.01066 0.01555 0.01647 0.01881 0.02077 0.02127 0.02150 0.02157 0.02158 0.02159 0.02162 0.02168 0.02172 0.02174 0.02205 0.02209 0.02266 0.02367 0.02477 0.02576 0.07153 0.07293 0.07790 0.10122 0.10249 0.13778 0.14922 0.15772 0.15888 0.15931 0.15999 0.16003 0.16008 0.16016 0.16023 0.16042 0.16093 0.16360 0.16463 0.19210 0.21758 0.22048 0.22165 0.22879 0.23404 0.24296 0.24957 0.25620 0.28921 0.31913 0.32931 0.33557 0.34115 0.34184 0.34249 0.34336 0.34536 0.34581 0.35033 0.35181 0.35190 0.35214 0.35257 0.35271 0.35338 0.35395 0.37398 0.40067 0.42174 0.42277 0.42650 0.43654 0.44484 0.46272 0.46478 0.46573 0.46727 0.46936 0.49231 0.50897 0.52336 0.53964 0.66697 0.91630 RFO step: Lambda=-9.13778012D-08. 1 2 3 0.00150822 0.00000118 0.00000000 0.00000082 0.00000005 0.00000005 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 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 2.62823 2.77955 2.48172 2.70090 2.69190 2.69167 2.68207 2.86730 2.69322 2.68343 2.71656 2.70603 2.65531 2.07349 2.66264 2.07192 2.69240 2.06731 2.06948 2.08587 2.08749 2.09355 2.64251 2.06774 2.64824 2.06739 2.69069 2.06924 2.07025 2.08202 2.08410 2.08429 2.16179 2.00029 2.00375 2.06205 2.10744 2.11355 2.19266 2.01165 2.07887 2.07181 2.14430 2.06708 2.11968 2.07666 2.08685 2.11107 2.08397 2.08815 2.24209 1.95939 2.08170 2.09251 2.07542 2.11525 2.10218 2.06137 2.11963 1.94752 1.94724 1.93657 1.88719 1.87285 1.86888 2.12305 2.03717 2.12297 2.11204 2.04814 2.12301 2.08516 2.10109 2.09693 2.09734 2.08699 2.09886 1.81178 1.93851 1.93810 1.93967 1.93873 1.89674 0.00952 -3.13174 3.12887 1.04304 -1.06979 3.14141 0.00079 -3.13748 -3.14097 -0.00015 0.00544 -3.13517 -3.11852 0.02405 -0.00534 3.13526 3.11856 -0.02403 -2.74766 -0.63447 1.44793 0.41209 2.52528 -1.67551 -3.13833 -0.00082 -0.00018 3.13733 3.13876 0.00140 0.00026 -3.13709 0.00054 -3.14140 -3.14031 0.00093 -3.14090 0.00032 -0.00008 3.14114 -0.00273 -3.14015 3.13787 0.00045 0.00258 3.13979 -3.13801 -0.00080 3.14020 -0.00052 -0.00110 3.14137 -0.00063 3.14120 3.14136 0.00000 0.00039 -3.14095 3.14107 -0.00027 0.00047 -3.14137 -3.14136 -0.00001 0.00003 -0.00009 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00007 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00036 0.00000 0.00004 -0.00013 -0.00002 0.00001 0.00010 -0.00001 -0.00005 0.00012 0.00010 0.00007 -0.00001 0.00009 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00006 -0.00001 0.00023 0.00002 0.00009 0.00001 0.00005 -0.00005 -0.00022 0.00019 0.00003 -0.00002 0.00011 -0.00009 -0.00005 0.00007 -0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00023 -0.00017 -0.00003 -0.00001 0.00006 -0.00008 0.00006 0.00001 0.00005 0.00003 -0.00008 0.00001 0.00017 -0.00018 -0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00013 0.00018 0.00009 -0.00016 -0.00009 -0.00014 0.00144 0.00150 -0.00227 -0.00225 -0.00226 -0.00032 -0.00038 -0.00029 0.00023 0.00054 -0.00008 0.00000 -0.00017 -0.00010 0.00007 0.00007 0.00017 0.00017 -0.00111 -0.00124 -0.00120 -0.00121 -0.00135 -0.00130 0.00002 -0.00002 -0.00008 -0.00012 -0.00001 -0.00012 0.00008 -0.00003 0.00064 0.00058 0.00035 0.00029 -0.00052 -0.00047 -0.00022 -0.00017 0.00009 0.00012 0.00001 0.00005 -0.00007 0.00005 -0.00007 0.00004 -0.00020 -0.00011 -0.00014 -0.00006 0.00000 0.00012 -0.00005 0.00006 -0.00008 0.00004 -0.00017 -0.00005 0.00015 0.00003 0.00004 -0.00008 0.00001 -0.00011 -0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00010 -0.00019 0.00000 -0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00007 -0.00009 0.00004 -0.00006 -0.00023 -0.00042 0.00027 0.00035 0.00037 0.00021 0.00053 0.00065 0.00050 0.00078 -0.00003 -0.00003 -0.00006 -0.00006 -0.00004 0.00003 -0.00001 0.00006 -0.00205 -0.00208 -0.00211 -0.00209 -0.00211 -0.00215 0.00013 0.00011 -0.00001 -0.00002 -0.00018 -0.00012 -0.00007 -0.00001 0.00018 0.00038 -0.00008 0.00012 -0.00028 -0.00027 0.00000 0.00001 0.00005 0.00007 0.00005 0.00007 0.00009 0.00003 0.00002 -0.00005 0.00002 0.00009 -0.00015 -0.00008 -0.00009 -0.00012 -0.00010 -0.00013 0.00005 0.00006 -0.00002 -0.00001 0.00007 0.00006 0.00010 0.00009 -0.00004 -0.00047 -0.00003 0.00008 -0.00013 0.00000 -0.00001 0.00009 -0.00002 -0.00010 0.00013 0.00006 0.00004 -0.00001 0.00011 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00007 -0.00001 0.00025 -0.00008 -0.00010 0.00000 0.00002 -0.00002 -0.00028 0.00022 0.00006 -0.00009 0.00017 -0.00008 -0.00005 0.00006 -0.00001 0.00005 0.00002 -0.00007 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00008 0.00027 -0.00019 -0.00005 -0.00003 0.00007 -0.00008 0.00011 -0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00015 -0.00014 -0.00001 -0.00005 0.00005 0.00001 -0.00007 0.00006 0.00017 0.00020 0.00016 -0.00025 -0.00006 -0.00020 0.00121 0.00108 -0.00200 -0.00190 -0.00189 -0.00011 0.00015 0.00037 0.00074 0.00131 -0.00011 -0.00003 -0.00024 -0.00016 0.00003 0.00010 0.00016 0.00023 -0.00316 -0.00332 -0.00331 -0.00330 -0.00345 -0.00345 0.00014 0.00009 -0.00009 -0.00014 -0.00020 -0.00025 0.00001 -0.00004 0.00082 0.00096 0.00027 0.00041 -0.00080 -0.00074 -0.00022 -0.00016 0.00014 0.00019 0.00007 0.00012 0.00002 0.00007 -0.00006 -0.00001 -0.00018 -0.00002 -0.00029 -0.00014 -0.00009 -0.00001 -0.00016 -0.00007 -0.00003 0.00010 -0.00019 -0.00006 0.00022 0.00009 0.00013 0.00001 2.62819 2.77908 2.48169 2.70099 2.69177 2.69167 2.68206 2.86739 2.69321 2.68332 2.71669 2.70609 2.65535 2.07348 2.66275 2.07192 2.69232 2.06731 2.06947 2.08585 2.08753 2.09353 2.64251 2.06775 2.64829 2.06738 2.69069 2.06925 2.07025 2.08204 2.08417 2.08427 2.16204 2.00022 2.00365 2.06205 2.10747 2.11353 2.19238 2.01187 2.07893 2.07172 2.14446 2.06700 2.11963 2.07672 2.08684 2.11112 2.08399 2.08808 2.24207 1.95936 2.08175 2.09253 2.07541 2.11524 2.10210 2.06164 2.11944 1.94747 1.94722 1.93664 1.88711 1.87296 1.86886 2.12308 2.03721 2.12289 2.11203 2.04829 2.12286 2.08516 2.10105 2.09698 2.09735 2.08692 2.09892 1.81195 1.93871 1.93825 1.93942 1.93868 1.89654 0.01072 -3.13066 3.12687 1.04114 -1.07168 3.14129 0.00093 -3.13711 -3.14023 0.00116 0.00533 -3.13520 -3.11876 0.02389 -0.00531 3.13536 3.11872 -0.02380 -2.75083 -0.63779 1.44461 0.40879 2.52182 -1.67896 -3.13819 -0.00073 -0.00027 3.13719 3.13856 0.00116 0.00027 -3.13713 0.00137 -3.14044 -3.14004 0.00134 3.14149 -0.00042 -0.00030 3.14098 -0.00259 -3.13996 3.13794 0.00056 0.00260 3.13986 -3.13807 -0.00081 3.14002 -0.00054 -0.00139 3.14123 -0.00072 3.14120 3.14120 -0.00007 0.00037 -3.14085 3.14088 -0.00033 0.00070 -3.14127 -3.14122 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000018 0.006655 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024725e-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 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 17 9 17 3 5 6 7 8 12 10 11 9 13 10 18 11 19 14 20 21 23 24 25 15 22 16 26 16 27 28 29 30 31 1.3908 1.4709 1.3133 1.4293 1.4245 1.4244 1.4193 1.5173 1.4252 1.42 1.4375 1.432 1.4051 1.0972 1.409 1.0964 1.4248 1.094 1.0951 1.1038 1.1047 1.1079 1.3984 1.0942 1.4014 1.094 1.4239 1.095 1.0955 1.1018 1.1029 1.103 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 2 7 7 8 2 2 10 3 3 9 4 4 10 4 4 11 1 1 6 5 5 7 5 5 8 4 4 4 23 23 24 6 6 15 9 9 16 13 13 16 14 14 15 1 1 1 29 29 30 1 2 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 5 6 8 12 12 10 11 11 9 13 13 10 18 18 11 19 19 6 14 14 7 20 20 8 21 21 23 24 25 24 25 25 15 22 22 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 123.8615 114.6084 114.8066 118.1469 120.7476 121.0976 125.6301 115.2591 119.1105 118.7062 122.8591 118.4347 121.4487 118.9836 119.5676 120.9552 119.4026 119.6421 128.4622 112.2649 119.2729 119.8918 118.9128 121.1951 120.4461 118.1077 121.4458 111.5845 111.5689 110.957 108.1282 107.3064 107.0788 121.6417 116.7214 121.6369 121.0109 117.3497 121.6394 119.471 120.3838 120.1452 120.1688 119.5756 120.2557 103.8073 111.0684 111.0447 111.1347 111.0812 108.6751 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 5 3 3 2 2 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 11 11 2 2 10 10 3 3 13 13 3 3 9 9 4 4 18 18 4 4 19 19 1 1 6 6 6 6 22 22 9 9 26 26 13 13 27 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 9 9 17 17 17 3 5 5 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 14 29 30 31 6 10 11 9 13 10 18 10 18 11 19 11 19 23 24 25 23 24 25 7 20 7 20 8 21 8 21 1 14 1 14 15 22 15 22 5 20 5 20 5 21 5 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 0.5453 -179.4357 179.2712 59.762 -61.2947 179.9894 0.0452 -179.7643 -179.9644 -0.0087 0.3116 -179.6321 -178.6782 1.3781 -0.3058 179.637 178.6803 -1.377 -157.4295 -36.3524 82.9601 23.6108 144.6879 -95.9997 -179.8133 -0.0469 -0.0105 179.7559 179.8375 0.0805 0.0148 -179.7423 0.0311 -179.9891 -179.9266 0.0533 180.0397 0.0184 -0.0045 179.9742 -0.1566 -179.9176 179.7867 0.0257 0.1479 179.8967 -179.7947 -0.0459 179.92 -0.0299 -0.063 179.9872 -0.0359 179.9778 179.9864 0.0001 0.0226 -179.9632 179.9703 -0.0156 0.0271 -179.9872 -179.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269216 0.000000 2.805032 1.253342 0.000000 6.635867 4.188467 4.765161 0.000000 4.233237 1.398678 2.173934 2.789789 0.000000 2.397317 2.179427 1.405361 6.136645 3.440395 0.000000 5.631680 3.694028 4.267402 1.394798 2.415885 5.585915 0.000000 6.579824 3.693952 4.267340 1.394903 2.415892 5.585745 2.415813 0.000000 1.362822 3.045104 2.427642 6.934416 4.281448 1.391995 6.143871 6.598832 0.000000 4.319679 2.419294 3.036605 2.415916 1.394760 4.276954 1.394788 2.789511 4.782324 0.000000 5.498918 2.419221 3.036552 2.416020 1.394849 4.276757 2.789587 1.394788 5.354275 2.415813 0.000000 8.023780 5.679865 6.221319 1.491398 4.281187 7.605811 2.500067 2.500139 8.389206 3.781784 3.781860 0.000000 3.666205 3.029820 2.413093 6.912111 4.262175 1.392340 6.581053 6.118451 2.415938 5.339075 4.757218 8.366170 0.000000 2.378772 4.273671 3.699994 8.292247 5.587842 2.411209 7.517482 7.889113 1.394818 6.143717 6.593258 9.757778 2.789737 0.000000 4.152497 4.262912 3.690531 8.273703 5.573198 2.411465 7.878926 7.492008 2.789760 6.586502 6.118408 9.738076 1.394895 2.416069 0.000000 3.653906 4.765915 4.189608 8.885100 6.130954 2.784299 8.287175 8.278323 2.415883 6.928246 6.917670 10.365301 2.415957 1.394845 1.394919 0.000000 1.426074 4.155551 3.423764 6.929642 4.861411 3.236327 5.895697 7.006071 2.378251 4.750458 6.073947 8.212390 4.468950 3.215566 4.965473 4.454096 0.000000 6.030718 4.564065 5.084919 2.162007 3.396056 6.351669 1.086857 3.405415 6.735211 2.147220 3.876385 2.718927 7.448358 8.101873 8.703879 8.990944 6.165260 0.000000 7.552122 4.564079 5.084984 2.161993 3.396147 6.351573 3.405328 1.086853 7.464029 3.876306 2.147312 2.718826 6.707921 8.709843 8.071362 8.976563 7.973636 4.311304 0.000000 3.651525 2.660658 3.160685 3.397350 2.160353 4.190323 2.149100 3.876472 4.371651 1.086995 3.404434 4.647822 5.417246 5.702845 6.539073 6.659289 4.061721 2.461439 4.963286 0.000000 5.829798 2.660688 3.160945 3.397470 2.160569 4.190262 3.876589 2.149092 5.427169 3.404523 1.087036 4.647889 4.344163 6.537388 5.670599 6.639883 6.484760 4.963405 2.461539 4.308642 0.000000 4.553239 3.148152 2.649315 6.629070 4.168129 2.159936 6.519892 5.664915 3.404230 5.405946 4.336672 8.033366 1.086701 3.876406 2.149033 3.397213 5.290693 7.475261 6.106560 5.694508 3.721576 0.000000 8.634974 6.160384 6.596474 2.145343 4.786649 7.985505 3.362547 2.655805 8.886489 4.523355 4.025858 1.095277 8.620299 10.241203 10.011174 10.747496 8.778685 3.701264 2.471313 5.463601 4.718619 8.170939 0.000000 8.131643 6.160418 6.596478 2.145344 4.786655 7.985567 2.655798 3.362607 8.645451 4.025838 4.523433 1.095288 8.865153 10.035372 10.225348 10.752442 8.162310 2.471482 3.701151 4.718572 5.463720 8.623035 1.760750 0.000000 8.583582 6.141855 6.849062 2.131274 4.768768 8.191866 3.015275 3.015429 8.953523 4.265054 4.265187 1.094401 8.930877 10.297899 10.278328 10.898885 8.894939 3.135390 3.135397 5.088301 5.088339 8.596294 1.779262 1.779240 0.000000 2.622411 5.104583 4.583041 9.013646 6.370492 3.399171 8.121963 8.728721 2.158943 6.755482 7.474025 10.457985 3.876318 1.086601 3.397932 2.150066 3.293775 8.597963 9.600766 6.168658 7.502731 4.962966 11.005489 10.661536 10.982719 0.000000 5.238576 5.084091 4.564903 8.977505 6.342518 3.396265 8.704086 8.077241 3.875848 7.455099 6.712631 10.419292 2.154250 3.400248 1.086088 2.154123 6.021783 9.581335 8.545894 7.495123 6.117104 2.472821 10.616515 10.971636 10.944216 4.293620 0.000000 4.529962 5.824496 5.275698 9.962602 7.199821 3.870394 9.354075 9.343223 3.400126 7.987018 7.974320 11.444969 3.400175 2.154100 2.154104 1.086095 5.262670 10.041708 10.023850 7.681050 7.657698 4.292661 11.827725 11.833950 11.964440 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13214 0.85961 0.92964 0.88699 1.32872 1.03557 1.12793 0.44768 0.19082 0.33540 1.15995 0.82995 0.91067 0.85774 0.99104 0.79086 1.07741 0.04890 0.24658 0.15040 1.15994 0.82997 0.90838 0.85315 0.98172 0.80411 1.07660 0.06336 0.25311 0.14485 1.17436 0.81404 0.76030 0.34543 0.90896 0.91996 0.77640 -0.11807 -0.23027 0.16868 1.17428 0.81381 0.77032 0.33301 0.85838 0.94721 0.82278 -0.06343 -0.17657 0.18335 1.17426 0.81375 0.76892 0.32402 0.85915 0.94944 0.82770 -0.00376 -0.09231 0.20294 1.17435 0.81404 0.75292 0.52489 0.91928 0.93358 0.78128 0.09030 0.16471 0.23275 1.17435 0.81405 0.75299 0.52435 0.92074 0.92916 0.78429 0.11645 0.12945 0.24509 1.17433 0.81390 0.77083 0.27926 0.92799 0.80905 0.84647 0.00959 0.00653 0.17370 1.17433 0.81404 0.75227 0.53229 0.93002 0.91831 0.79109 0.11413 0.13074 0.23673 1.17433 0.81405 0.75184 0.52845 0.92411 0.92796 0.78772 0.10776 0.15690 0.22933 1.17415 0.81430 0.72584 0.71383 0.88820 0.93823 0.92928 0.14663 0.24785 0.23107 1.17433 0.81405 0.75264 0.52810 0.92937 0.91699 0.79510 0.08819 0.12114 0.23754 1.17434 0.81404 0.75416 0.51850 0.91462 0.93830 0.78665 0.08334 0.11903 0.24388 1.17437 0.81415 0.75527 0.51104 0.91478 0.93725 0.77634 0.00439 0.11906 0.22140 1.17437 0.81414 0.75554 0.51085 0.94130 0.91106 0.77563 0.14159 -0.03597 0.22681 1.17431 0.81433 0.74860 0.67077 0.97695 0.88425 0.79949 0.19464 0.15611 0.11421 0.52001 0.23917 0.52006 0.23942 0.51626 0.23654 0.51753 0.24566 0.51663 0.24184 0.51405 0.26181 0.51403 0.26179 0.51216 0.25007 0.51574 0.23087 0.51969 0.24526 0.51994 0.24591 0.51730 0.24926 0.51888 0.26437 0.51746 0.25025 -0.1785 -0.2760 -1.6481 1.6805 -79.0968 -85.6673 -106.2101 -0.0175 -0.9928 0.5348 11.2280 4.6574 -15.8854 -0.0175 -0.9928 0.5348 14.2731 5.1610 5.5009 9.9532 3.7215 0.2159 2.3533 -2.2196 -11.7714 9.3712 -5550.7144 -995.4094 -234.2385 21.0435 71.7562 11.0790 -1.3891 -7.4828 -2.4567 -1098.7164 -1129.5563 -232.2813 -15.1734 -23.0858 -10.2858 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 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297641 0.000000 2.991128 1.313269 0.000000 7.541774 4.283750 5.038386 0.000000 5.153016 1.429257 2.308824 2.858614 0.000000 2.547156 2.307296 1.424491 6.416204 3.605761 0.000000 6.381631 3.796588 4.208139 1.424371 2.449815 5.631845 0.000000 7.575165 3.716914 4.761481 1.419293 2.455493 6.006704 2.439372 0.000000 1.390800 3.622748 2.462286 7.450234 4.771107 1.437540 6.478093 7.222591 0.000000 5.079136 2.539138 2.806594 2.468127 1.425193 4.231045 1.405130 2.827505 5.086879 0.000000 6.517254 2.406506 3.578911 2.461088 1.420008 4.713637 2.816375 1.409007 6.004695 2.452901 0.000000 8.919606 5.800497 6.530844 1.517309 4.375738 7.920921 2.557523 2.557573 8.915718 3.855726 3.854697 0.000000 3.797526 2.752453 2.508630 7.032932 4.181709 1.431969 6.490554 6.349495 2.465239 5.144363 4.956569 8.548462 0.000000 2.337913 4.776995 3.762268 8.797358 6.044102 2.469700 7.876787 8.468285 1.424757 6.478084 7.183271 10.280490 2.816093 0.000000 4.231402 4.150513 3.785835 8.431189 5.579736 2.471208 7.869804 7.725134 2.850998 6.507876 6.324330 9.946528 1.398354 2.448834 0.000000 3.652375 4.989650 4.274266 9.227584 6.381032 2.850159 8.482003 8.689088 2.459911 7.080780 7.322581 10.740390 2.437598 1.401388 1.423853 0.000000 1.470874 4.073829 2.827212 6.542050 4.533265 3.105996 5.265089 6.808471 2.525363 4.093333 5.952369 7.822247 4.527770 3.743599 5.291887 4.967827 0.000000 6.661048 4.698912 4.891769 2.178851 3.443051 6.303685 1.097243 3.432686 6.970820 2.167926 3.913611 2.753515 7.299731 8.393042 8.648911 9.133085 5.388713 0.000000 8.597220 4.577843 5.717744 2.178180 3.445751 6.885079 3.435581 1.096415 8.162963 3.923912 2.171529 2.762896 7.067770 9.354742 8.405529 9.465279 7.881913 4.341390 0.000000 4.216363 2.794182 2.522726 3.463701 2.176134 3.878082 2.182555 3.921395 4.457949 1.093975 3.439182 4.738871 5.023805 5.880916 6.304257 6.664573 3.089981 2.513261 5.017780 0.000000 6.861952 2.566702 3.871580 3.460446 2.163562 4.748254 3.911234 2.189648 6.140640 3.435449 1.095120 4.745238 4.665286 7.170918 5.952162 7.098207 6.512768 5.008458 2.522656 4.328405 0.000000 4.689679 2.396617 2.705768 6.512943 3.752350 2.157982 6.179888 5.659251 3.439223 4.932936 4.250310 8.007226 1.094198 3.909788 2.181243 3.443550 5.196541 7.095387 6.267153 5.049136 3.784241 0.000000 9.696847 6.279008 7.149928 2.180095 4.897827 8.494432 3.450122 2.702064 9.582260 4.628666 4.097787 1.103794 8.981140 10.908290 10.368349 11.261322 8.673989 3.777986 2.478257 5.590292 4.812537 8.336281 0.000000 9.048835 6.313041 6.891808 2.180553 4.895010 8.304698 2.749420 3.409800 9.185766 4.126849 4.595198 1.104650 9.053841 10.580014 10.446877 11.145256 7.851504 2.560316 3.721997 4.848757 5.550009 8.600970 1.788121 0.000000 9.288870 6.271780 6.969301 2.175325 4.871247 8.352467 3.039310 3.132855 9.318842 4.314531 4.380721 1.107862 8.994442 10.683637 10.384460 11.161279 8.171440 3.106015 3.276142 5.139003 5.244874 8.465571 1.781368 1.779448 0.000000 2.474509 5.733116 4.618639 9.599396 6.926733 3.445592 8.583849 9.374953 2.158473 7.208355 8.133512 11.053693 3.909806 1.094017 3.452037 2.183861 3.942786 8.997260 10.299823 6.495136 8.188795 5.003196 11.735289 11.285168 11.439275 0.000000 5.325188 4.811796 4.674444 9.025047 6.221692 3.462665 8.600924 8.181987 3.945988 7.283038 6.773633 10.525954 2.168717 3.439591 1.094996 2.189138 6.374834 9.446914 8.751360 7.192335 6.238864 2.526171 10.859422 11.092366 10.968087 4.359648 0.000000 4.501098 6.062881 5.369684 10.314725 7.463831 3.945672 9.577512 9.747263 3.447842 8.176122 8.369353 11.828829 3.431846 2.163237 2.190766 1.095529 5.893979 10.223047 10.496575 7.746963 8.090343 4.356502 12.336250 12.238571 12.246716 2.516091 2.525745 0.000000 2.037363 5.155234 3.925383 7.271485 5.510683 4.149043 5.919789 7.684327 3.353128 4.891701 6.928519 8.448968 5.549609 4.359059 6.195574 5.689633 1.101756 5.858167 8.772814 3.821197 7.549707 6.270493 9.356102 8.368195 8.761822 4.293661 7.289257 6.516445 0.000000 2.132144 3.704958 2.584328 5.966371 4.038907 3.114555 4.714201 6.241637 2.859615 3.567223 5.430840 7.243660 4.501586 4.146663 5.397589 5.247473 1.102857 4.868482 7.308709 2.611734 6.028021 5.042213 8.040633 7.217220 7.720516 4.476494 6.443269 6.219242 1.818346 0.000000 2.131927 3.715533 2.593535 5.967070 4.044586 3.127500 4.710977 6.248397 2.868961 3.564665 5.439815 7.235838 4.517500 4.156941 5.414043 5.261491 1.102956 4.861581 7.318078 2.603431 6.041452 5.058504 8.123577 7.352438 7.468123 4.483470 6.460870 6.233128 1.817845 1.792148 0.000000 1.1893793 0.2061372 0.1760824 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 8515 NPrTT= 43764 LenC2= 7428 LenP2D= 24310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.275767396945 -725.139357714553 0.136409682392 -725.431973319617 -0.292615605063 -725.541905638495 -0.109932318878 -725.541482941678 0.000422696817 -725.546952610008 -0.005469668330 -725.547180372909 -0.000227762901 -725.547244093724 -0.000063720815 -725.547256741576 -0.000012647852 -725.547404548539 -0.000147806962 -725.547404634143 -0.000000085604 -725.547404941497 -0.000000307354 -725.547405009485 -0.000000067989 -725.547405027029 -0.000000017544 -725.547405027439 -0.000000000410 -725.547405027539 -0.000000000100 -725.547405027546 -0.000000000007 -725.547405028 17 7.232535050949e+02 -3.876889967571e+03 1.334348703788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02239785e-02 -1.08604696e-01 -6.48403659e-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 7 6 6 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 -0.019467811 -0.020371264 0.029114080 -0.011933414 0.006820905 0.034800082 0.017217015 -0.009152565 -0.035695762 -0.014725734 -0.002020761 -0.004905725 -0.029350784 -0.000673208 0.004457247 0.016040412 0.009137516 -0.007125601 0.004917675 -0.004789919 0.002644727 0.004032180 0.006422545 0.000228833 0.017369549 0.004314894 -0.003725857 0.003126000 -0.013433908 0.005482661 0.001025813 0.013987909 -0.000121162 -0.007376000 -0.001420920 -0.004476719 0.001200341 0.012137325 -0.002510089 0.010857085 -0.002171444 0.001043727 0.004318710 0.009957286 -0.001974920 0.011643294 0.000828634 0.002704745 -0.001909215 -0.009784924 -0.012777532 -0.003565250 -0.005061140 -0.000399746 -0.004241938 0.003920224 -0.002391732 0.005632697 -0.003101286 0.001694587 0.004700848 0.004445530 -0.000065010 -0.005572380 0.002932740 -0.001516929 -0.003868450 0.004743407 -0.002179178 -0.003105727 -0.005676737 0.000067768 -0.007491487 0.000496191 0.004833668 0.000094930 -0.006514602 0.002100293 0.002088229 0.005880784 -0.000559714 0.006231265 0.000513828 0.001343663 -0.002396696 -0.003663674 0.003818686 0.008103389 -0.001824816 -0.005497404 -0.003594547 0.003121449 -0.008411687 0.035695762 0.009662692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.596836468360 -725.596863041537 -0.000026573177 -725.596863030907 0.000000010630 -725.596863203019 -0.000000172112 -725.596863298933 -0.000000095913 -725.596863308714 -0.000000009782 -725.596863308983 -0.000000000269 -725.596863309064 -0.000000000081 -725.596863309062 0.000000000002 -725.596863309 9 7.219735855118e+02 -3.824808384768e+03 1.309248833068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798276 -14.033439 -14.030228 -9.976730 -9.943787 -9.938681 -9.934211 -9.924842 -9.913918 -9.910693 -9.909925 -9.909723 -9.909071 -9.906892 -9.906122 -9.905581 -9.898465 -0.971913 -0.934055 -0.792728 -0.776599 -0.733156 -0.691787 -0.688517 -0.680568 -0.647885 -0.627484 -0.592516 -0.558240 -0.550850 -0.530652 -0.511676 -0.477677 -0.458548 -0.432714 -0.428373 -0.420175 -0.409484 -0.408626 -0.387050 -0.380696 -0.379957 -0.378058 -0.376601 -0.371046 -0.350913 -0.341233 -0.338818 -0.325051 -0.317261 -0.307870 -0.307109 -0.296783 -0.280656 -0.276851 -0.244764 -0.232146 -0.210578 -0.190340 -0.174834 -0.110833 -0.042503 -0.034750 -0.025282 -0.001194 0.038779 0.076437 0.093760 0.096851 0.099041 0.110741 0.117534 0.135951 0.138340 0.142112 0.148075 0.151648 0.157924 0.163291 0.168298 0.170241 0.175326 0.179714 0.185803 0.194404 0.199367 0.201364 0.221536 0.232114 0.237047 0.243193 0.248478 0.259686 0.271038 0.277279 0.280065 0.282467 0.290518 0.300615 0.311911 0.319567 0.326536 0.333106 0.336625 0.349133 0.350559 0.356284 0.358170 0.364672 0.374239 0.377802 0.385874 0.392849 0.397691 0.400455 0.405427 0.408260 0.408558 0.413714 0.419215 0.426898 0.427464 0.435401 0.440653 0.445016 0.475314 0.486026 0.492768 0.496715 0.505439 0.539731 0.583890 0.597856 0.609015 0.612373 0.616559 0.617716 0.632732 0.642929 0.648049 0.655389 0.676256 0.687585 0.724711 0.736008 0.769210 0.808509 0.814075 0.818873 0.884972 0.889622 0.914797 0.931869 0.944887 0.962328 0.970598 0.987763 0.996991 1.006240 1.019463 1.038414 1.066935 1.072098 1.079137 1.083416 1.089757 1.096104 1.133447 1.152593 1.185937 1.203438 1.250604 1.264808 1.280563 1.312775 1.358262 1.462517 1.469835 1.497842 1.572871 1.779903 22.263033 22.286876 22.518518 22.535689 22.549135 22.570037 22.579698 22.609291 22.648722 22.654322 22.664931 22.699465 22.766964 22.779549 31.492078 31.611094 41.549722 29.116337 22.045206 22.045456 15.956822 15.958089 15.954616 15.954887 15.956705 15.956072 15.954861 15.954408 15.954539 15.955094 15.954361 15.955407 15.954850 15.956068 2.546396 2.098877 1.581188 1.549998 1.685276 1.688370 1.616830 1.608633 1.660123 1.641839 1.699071 1.470213 1.487307 1.612598 1.454549 1.367373 1.620467 1.329611 1.329501 1.266869 1.207724 1.426799 1.365973 1.077888 1.200237 1.226255 1.293910 1.201816 1.366150 1.408107 1.063910 1.482880 1.499965 1.206645 1.553794 1.576357 1.430326 2.116695 1.228609 1.132430 1.376547 1.655243 1.989667 1.762887 1.361245 1.484929 1.614784 1.761707 1.950591 1.330294 1.393313 1.133022 1.462770 1.860557 1.260678 1.136874 1.149219 1.345537 1.342330 1.225102 1.343356 1.446208 1.541445 1.132399 1.839544 1.221600 1.448860 1.298435 1.310574 1.639938 1.366388 1.162489 1.538678 1.435223 1.632400 1.155977 1.707358 1.660737 1.280578 1.696066 1.347809 1.636367 1.629913 1.763911 1.334383 1.371413 1.399768 1.468665 1.650028 1.789342 1.885136 2.043412 1.985889 1.578792 1.763337 1.836827 1.879573 1.579746 1.744909 1.642737 1.792115 1.648706 2.024472 2.355433 1.510105 2.244028 2.193203 2.304673 2.059763 1.630979 2.215034 2.145924 1.524954 2.204014 2.439207 2.105754 2.149478 2.410532 2.526079 3.117534 2.791803 2.036371 1.955810 2.314602 2.262528 2.861320 2.378118 2.181537 2.137781 2.725412 2.565929 2.445641 3.068018 3.030579 2.933015 2.883326 2.868035 2.917414 2.871298 2.859547 2.889337 2.978454 2.810906 2.958777 2.705601 2.629443 2.540436 2.693999 2.723809 2.632553 2.703531 2.824461 2.563662 2.718063 2.685334 2.630373 2.723540 2.697867 2.888240 3.055177 2.890094 3.995176 4.190266 5.324892 57.412528 57.412379 57.397098 57.408222 57.408500 57.407080 57.402952 57.400469 57.386220 57.395212 57.395370 57.397096 57.381435 57.382291 80.093407 80.041507 105.842020 7.219735855118D+02 PT7009.600S 2017-05-10T02:30:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C 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 -0.274520 -0.063490 -0.075182 0.480192 0.336848 0.175887 -0.388121 -0.390921 0.188369 -0.393955 -0.402437 -0.809374 -0.357445 -0.346868 -0.228047 -0.215319 -0.533652 0.240811 0.240516 0.247203 0.236802 0.241536 0.224144 0.224180 0.237767 0.253390 0.235049 0.234145 0.233443 0.216754 0.232293 0.00000 -9.93868 -9.93421 -9.92484 -9.91392 -9.91069 -9.90993 -9.90972 -9.90907 -9.90689 -9.90612 -9.90558 -9.89847 -0.97191 -0.93406 -0.79273 -0.77660 -0.73316 -0.69179 -0.68852 -0.68057 -0.64788 -0.62748 -0.59252 -0.55824 -0.55085 -0.53065 -0.51168 -0.47768 -0.45855 -0.43271 -0.42837 -0.42018 -0.40948 -0.40863 -0.38705 -0.38070 -0.37996 -0.37806 -0.37660 -0.37105 -0.35091 -0.34123 -0.33882 -0.32505 -0.31726 -0.30787 -0.30711 -0.29678 -0.28066 -0.27685 -0.24476 -0.23215 -0.21058 -0.19034 -0.17483 -0.11083 -0.04250 -0.03475 -0.02528 -0.00119 0.03878 0.07644 0.09376 0.09685 0.09904 0.11074 0.11753 0.13595 0.13834 0.14211 0.14808 0.15165 0.15792 0.16329 0.16830 0.17024 0.17533 0.17971 0.18580 0.19440 0.19937 0.20136 0.22154 0.23211 0.23705 0.24319 0.24848 0.25969 0.27104 0.27728 0.28006 0.28247 0.29052 0.30062 0.31191 0.31957 0.32654 0.33311 0.33662 0.34913 0.35056 0.35628 0.35817 0.36467 0.37424 0.37780 0.38587 0.39285 0.39769 0.40046 0.40543 0.40826 0.40856 0.41371 0.41921 0.42690 0.42746 0.43540 0.44065 0.44502 0.47531 0.48603 0.49277 0.49672 0.50544 0.53973 0.58389 0.59786 0.60901 0.61237 0.61656 0.61772 0.63273 0.64293 0.64805 0.65539 0.67626 0.68759 0.72471 0.73601 0.76921 0.80851 0.81408 0.81887 0.88497 0.88962 0.91480 0.93187 0.94489 0.96233 0.97060 0.98776 0.99699 1.00624 1.01946 1.03841 1.06693 1.07210 1.07914 1.08342 1.08976 1.09610 1.13345 1.15259 1.18594 1.20344 1.25060 1.26481 1.28056 1.31277 1.35826 1.46252 1.46983 1.49784 1.57287 1.77990 22.26303 22.28688 22.51852 22.53569 22.54913 22.57004 22.57970 22.60929 22.64872 22.65432 22.66493 22.69947 22.76696 22.77955 31.49208 31.61109 41.54972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85941 0.94300 0.89516 1.11588 1.03131 1.28902 0.29615 0.23447 0.46987 1.15993 0.82999 0.89890 0.85952 0.92083 1.11002 0.81409 0.05012 0.20444 0.28034 1.15989 0.83002 0.89447 0.84886 0.92678 1.12178 0.80992 0.05097 0.17893 0.29105 1.17445 0.81405 0.76160 0.39237 0.90324 0.91626 0.74059 -0.12661 -0.22323 0.20429 1.17441 0.81404 0.77029 0.35248 0.85110 0.92926 0.79786 0.00297 -0.08007 0.22170 1.17435 0.81403 0.76310 0.34939 0.84163 0.91589 0.83586 0.00273 0.00722 0.24722 1.17440 0.81404 0.75143 0.55616 0.91727 0.92980 0.76374 0.04509 0.14836 0.25192 1.17439 0.81408 0.75211 0.54644 0.92485 0.92208 0.76636 0.12602 0.09852 0.25231 1.17449 0.81391 0.77825 0.33182 0.95600 0.76864 0.79111 -0.04475 0.00180 0.19773 1.17438 0.81404 0.75461 0.53222 0.93483 0.92854 0.74845 0.04891 0.12142 0.23321 1.17441 0.81403 0.75720 0.54791 0.92348 0.94070 0.73889 0.05726 0.15961 0.23332 1.17419 0.81433 0.72354 0.73140 0.87294 0.93468 0.92490 0.14750 0.25035 0.23153 1.17438 0.81406 0.75620 0.54004 0.94737 0.92094 0.74266 0.03720 0.11413 0.22383 1.17435 0.81411 0.75237 0.53940 0.90366 0.93895 0.78340 0.10136 0.07904 0.24789 1.17439 0.81416 0.75208 0.53402 0.91129 0.93401 0.76887 -0.02435 0.11792 0.25200 1.17444 0.81415 0.75881 0.52698 0.94239 0.91359 0.74045 0.12916 -0.03148 0.24090 1.17438 0.81423 0.75351 0.67804 0.74815 0.90069 0.97443 0.07925 0.17299 0.20560 0.51572 0.25471 0.51592 0.25078 0.51299 0.23140 0.51221 0.23886 0.50884 0.21400 0.51012 0.26292 0.50920 0.26299 0.50598 0.25550 0.51110 0.23417 0.51520 0.25559 0.51547 0.25341 0.51399 0.26638 0.51075 0.25464 0.51083 0.25491 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 N C C 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 -0.266569 -0.128168 -0.112677 0.442998 0.165964 0.048593 -0.352216 -0.377160 0.231003 -0.290622 -0.346802 -0.805360 -0.270817 -0.334533 -0.234398 -0.209397 -0.501282 0.229567 0.233301 0.255615 0.248926 0.277167 0.226960 0.227812 0.238521 0.254728 0.229214 0.231123 0.219638 0.234607 0.234263 0.00000 -7.47224012e-01 -2.41915523e-01 -1.46314123e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8993 -0.6149 -0.0372 1.9967 -80.0874 -88.9123 -105.0737 4.3739 0.7056 1.0220 11.2704 2.4455 -13.7158 4.3739 0.7056 1.0220 -46.5085 8.1149 36.9434 -12.1167 27.7932 11.8628 -8.4444 -1.5196 9.7073 0.4313 -5839.4015 -1099.7976 -142.2202 120.9679 -52.9830 51.3440 -17.7546 -92.9427 -30.0561 -1243.9235 -1230.0404 -243.1709 -3.3147 -18.1112 6.7495 0 -725.5968633 7.134E-9 3.104E-5 8.3792428,1.8181457,-10.1973885,3.2518954,0.5246078,0.7598455 C01 [X(C14H14N2O1)] -0.747224 -0.2419155 -0.0146314 @ -0.000096630 -0.000052119 -0.000006871 0.000096463 -0.000017876 -0.000000277 -0.000054240 -0.000040484 0.000019468 0.000004380 0.000002210 -0.000001719 -0.000089201 0.000018601 -0.000000894 -0.000061721 0.000107154 -0.000004330 0.000006134 0.000003411 0.000020844 -0.000016643 -0.000020855 -0.000025667 0.000067705 0.000012763 -0.000018130 0.000020703 -0.000010179 0.000002223 0.000064110 -0.000013720 0.000003045 -0.000010949 0.000009032 0.000013508 0.000034669 -0.000003172 -0.000004216 -0.000038058 -0.000014489 0.000007751 -0.000000250 -0.000014158 0.000006187 -0.000009920 0.000014333 -0.000003692 0.000126531 0.000033095 0.000059841 0.000002921 -0.000004379 0.000002294 -0.000001793 0.000000734 0.000002277 0.000002216 0.000006583 -0.000006513 -0.000022388 -0.000000188 0.000000502 -0.000003931 0.000005763 -0.000001329 0.000005967 -0.000000468 0.000010868 0.000000861 -0.000002276 -0.000013559 0.000004741 -0.000019748 -0.000004125 0.000003312 0.000004776 -0.000000329 -0.000007805 0.000006680 -0.000006314 -0.000001665 -0.000004536 -0.000001301 -0.000003682 -0.000005638 -0.000016713 -0.000011685 -0.000004614 -0.000008931 -0.000010153 0.000003764 -0.000023895 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000034559 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15760.inp" -scrdir="/scratch/" chk=000034559-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 000034559 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 14 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 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 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| 0.000173 0.000039 0.174337 0.031128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.359148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.9891435740 198 464 198 60 60 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 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297640 0.000000 2.991128 1.313269 0.000000 7.541774 4.283750 5.038386 0.000000 5.153016 1.429257 2.308825 2.858613 0.000000 2.547156 2.307295 1.424490 6.416204 3.605760 0.000000 6.381631 3.796587 4.208139 1.424371 2.449814 5.631844 0.000000 7.575165 3.716914 4.761481 1.419292 2.455492 6.006703 2.439372 0.000000 1.390800 3.622748 2.462287 7.450234 4.771108 1.437540 6.478093 7.222591 0.000000 5.079136 2.539138 2.806594 2.468127 1.425193 4.231045 1.405130 2.827505 5.086880 0.000000 6.517254 2.406506 3.578911 2.461088 1.420008 4.713637 2.816375 1.409007 6.004696 2.452901 0.000000 8.919606 5.800497 6.530844 1.517309 4.375737 7.920921 2.557523 2.557573 8.915718 3.855726 3.854698 0.000000 3.797526 2.752453 2.508630 7.032932 4.181710 1.431969 6.490554 6.349495 2.465239 5.144363 4.956568 8.548461 0.000000 2.337913 4.776995 3.762268 8.797358 6.044102 2.469700 7.876787 8.468285 1.424757 6.478084 7.183271 10.280490 2.816093 0.000000 4.231402 4.150514 3.785835 8.431189 5.579737 2.471209 7.869803 7.725134 2.850998 6.507877 6.324331 9.946528 1.398355 2.448834 0.000000 3.652374 4.989649 4.274265 9.227584 6.381032 2.850159 8.482002 8.689088 2.459911 7.080779 7.322581 10.740390 2.437598 1.401388 1.423853 0.000000 1.470874 4.073828 2.827212 6.542050 4.533265 3.105995 5.265088 6.808471 2.525363 4.093332 5.952369 7.822247 4.527770 3.743599 5.291887 4.967827 0.000000 6.661048 4.698911 4.891769 2.178851 3.443051 6.303685 1.097243 3.432685 6.970820 2.167926 3.913611 2.753514 7.299730 8.393043 8.648911 9.133085 5.388713 0.000000 8.597220 4.577843 5.717744 2.178179 3.445751 6.885079 3.435580 1.096416 8.162963 3.923912 2.171530 2.762895 7.067770 9.354742 8.405529 9.465279 7.881913 4.341389 0.000000 4.216363 2.794181 2.522726 3.463701 2.176134 3.878081 2.182555 3.921395 4.457949 1.093975 3.439182 4.738871 5.023804 5.880916 6.304257 6.664572 3.089981 2.513261 5.017780 0.000000 6.861951 2.566702 3.871579 3.460446 2.163561 4.748253 3.911233 2.189648 6.140640 3.435449 1.095120 4.745238 4.665286 7.170918 5.952162 7.098207 6.512767 5.008458 2.522657 4.328404 0.000000 4.689678 2.396617 2.705767 6.512942 3.752350 2.157982 6.179887 5.659251 3.439224 4.932935 4.250310 8.007225 1.094198 3.909788 2.181244 3.443551 5.196541 7.095387 6.267154 5.049135 3.784240 0.000000 9.696847 6.279009 7.149928 2.180096 4.897828 8.494432 3.450123 2.702064 9.582261 4.628667 4.097788 1.103795 8.981140 10.908291 10.368350 11.261322 8.673989 3.777986 2.478257 5.590293 4.812537 8.336281 0.000000 9.048836 6.313042 6.891808 2.180553 4.895010 8.304698 2.749421 3.409800 9.185767 4.126849 4.595199 1.104650 9.053841 10.580015 10.446878 11.145256 7.851504 2.560317 3.721997 4.848758 5.550009 8.600969 1.788120 0.000000 9.288869 6.271779 6.969300 2.175325 4.871247 8.352467 3.039310 3.132855 9.318842 4.314531 4.380720 1.107861 8.994442 10.683637 10.384459 11.161279 8.171439 3.106014 3.276141 5.139003 5.244873 8.465571 1.781368 1.779448 0.000000 2.474509 5.733116 4.618639 9.599396 6.926733 3.445592 8.583849 9.374952 2.158473 7.208355 8.133511 11.053692 3.909806 1.094017 3.452037 2.183861 3.942785 8.997260 10.299823 6.495135 8.188794 5.003196 11.735290 11.285168 11.439275 0.000000 5.325188 4.811796 4.674444 9.025046 6.221692 3.462666 8.600924 8.181987 3.945988 7.283038 6.773633 10.525954 2.168717 3.439591 1.094996 2.189139 6.374834 9.446914 8.751360 7.192334 6.238864 2.526171 10.859422 11.092366 10.968087 4.359649 0.000000 4.501098 6.062880 5.369683 10.314724 7.463830 3.945672 9.577512 9.747262 3.447842 8.176122 8.369352 11.828828 3.431846 2.163237 2.190765 1.095529 5.893978 10.223046 10.496575 7.746962 8.090342 4.356501 12.336250 12.238571 12.246715 2.516091 2.525745 0.000000 2.037364 5.155234 3.925384 7.271485 5.510683 4.149043 5.919788 7.684327 3.353129 4.891701 6.928519 8.448967 5.549609 4.359060 6.195574 5.689633 1.101756 5.858167 8.772814 3.821197 7.549706 6.270493 9.356103 8.368196 8.761822 4.293661 7.289258 6.516445 0.000000 2.132144 3.704958 2.584328 5.966371 4.038907 3.114554 4.714201 6.241637 2.859614 3.567223 5.430840 7.243660 4.501586 4.146663 5.397589 5.247472 1.102856 4.868482 7.308709 2.611734 6.028021 5.042213 8.040634 7.217220 7.720516 4.476493 6.443269 6.219241 1.818346 0.000000 2.131927 3.715532 2.593535 5.967070 4.044586 3.127499 4.710977 6.248396 2.868961 3.564665 5.439814 7.235838 4.517500 4.156941 5.414043 5.261491 1.102956 4.861581 7.318078 2.603430 6.041451 5.058504 8.123577 7.352438 7.468122 4.483469 6.460870 6.233127 1.817845 1.792148 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:12,17,15,16,13,14,7,8,10,11,4,5,6,9,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:31ON2N2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s4;s4;s1s6;s5s7;s5s8;s4;s6;s9;s13;s14s15;s1;s7;s8;s10;s11;s13;s12;s12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1893794 0.2061372 0.1760824 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= 8515 NPrTT= 43764 LenC2= 7428 LenP2D= 24310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.354880557961 -725.359189067856 -0.004308509895 -725.503318769363 -0.144129701507 -725.116312382748 0.387006386614 -725.568097356990 -0.451784974241 -725.590544538899 -0.022447181910 -725.595923063730 -0.005378524831 -725.596785071154 -0.000862007424 -725.596864218852 -0.000079147698 -725.596880887304 -0.000016668452 -725.596882407898 -0.000001520594 -725.596881735392 0.000000672505 -725.596882665205 -0.000000929812 -725.596882655602 0.000000009602 -725.596882701216 -0.000000045614 -725.596882705610 -0.000000004393 -725.596882705812 -0.000000000203 -725.596882705840 -0.000000000028 -725.596882705847 -0.000000000007 -725.596882706 19 7.219734306734e+02 -3.824808113388e+03 1.309248656435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 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= 8.63D-15 1.04D-09 XBig12= 1.76D+03 3.65D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 3.95D+02 3.83D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 1.89D+00 1.43D-01. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 8.77D-04 2.30D-03. 68 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.46D-07 3.73D-05. 11 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 1.17D-11 2.46D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.28D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.532 4.867 181.644 0.672 0.193 74.118 787.469 -37.026 394.009 1.250 0.612 113.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1731.700S 2017-05-10T02:38:19.000+02:00 -18.79828 -14.03344 -14.03023 -9.97673 -9.94379 -9.93868 -9.93421 -9.92484 -9.91393 -9.91070 -9.90993 -9.90973 -9.90907 -9.90690 -9.90613 -9.90559 -9.89847 -0.97191 -0.93406 -0.79273 -0.77660 -0.73316 -0.69179 -0.68852 -0.68057 -0.64789 -0.62749 -0.59252 -0.55824 -0.55085 -0.53065 -0.51168 -0.47768 -0.45855 -0.43272 -0.42837 -0.42018 -0.40949 -0.40863 -0.38705 -0.38070 -0.37996 -0.37806 -0.37660 -0.37105 -0.35091 -0.34123 -0.33882 -0.32505 -0.31726 -0.30787 -0.30711 -0.29678 -0.28066 -0.27685 -0.24476 -0.23215 -0.21058 -0.19034 -0.17483 -0.11083 -0.04250 -0.03475 -0.02529 -0.00120 0.03878 0.07643 0.09376 0.09685 0.09904 0.11074 0.11752 0.13595 0.13834 0.14211 0.14807 0.15165 0.15792 0.16329 0.16829 0.17024 0.17532 0.17972 0.18580 0.19440 0.19936 0.20136 0.22153 0.23211 0.23704 0.24319 0.24847 0.25968 0.27102 0.27728 0.27998 0.28247 0.29046 0.30061 0.31192 0.31956 0.32654 0.33309 0.33662 0.34915 0.35056 0.35629 0.35817 0.36467 0.37424 0.37778 0.38586 0.39282 0.39769 0.40047 0.40543 0.40822 0.40850 0.41369 0.41918 0.42690 0.42745 0.43541 0.44066 0.44502 0.47531 0.48602 0.49277 0.49671 0.50544 0.53973 0.58390 0.59787 0.60900 0.61239 0.61658 0.61772 0.63274 0.64293 0.64806 0.65539 0.67626 0.68758 0.72470 0.73602 0.76923 0.80849 0.81409 0.81889 0.88497 0.88962 0.91480 0.93186 0.94488 0.96231 0.97059 0.98776 0.99698 1.00625 1.01945 1.03840 1.06692 1.07210 1.07914 1.08342 1.08975 1.09609 1.13340 1.15257 1.18593 1.20343 1.25059 1.26480 1.28056 1.31277 1.35827 1.46251 1.46984 1.49784 1.57288 1.77992 22.26303 22.28687 22.51851 22.53568 22.54913 22.57003 22.57969 22.60929 22.64872 22.65432 22.66493 22.69946 22.76696 22.77955 31.49208 31.61109 41.54972 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 N C C 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 -0.266558 -0.128148 -0.112682 0.443039 0.165941 0.048634 -0.352230 -0.377170 0.230921 -0.290610 -0.346842 -0.805374 -0.270797 -0.334542 -0.234403 -0.209393 -0.501254 0.229577 0.233301 0.255615 0.248936 0.277170 0.226955 0.227814 0.238526 0.254733 0.229228 0.231127 0.219626 0.234604 0.234257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.266558 -0.128148 -0.112682 0.443039 0.165941 0.048634 -0.122653 -0.143869 0.230921 -0.034996 -0.097906 -0.112079 0.006373 -0.079810 -0.005174 0.021734 0.187233 0.00000 7.42768386e-01 2.55301426e-01 1.68402740e-02 3.85531954e+02 4.86703126e+00 1.81643751e+02 6.71973779e-01 1.92625852e-01 7.41182247e+01 -1.8638 0.0003 0.0004 0.0004 4.0265 7.1887 26.4832 35.4891 44.4729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0264 35.4632 44.4655 62.1519 65.0068 119.2613 180.1936 187.1438 189.4338 208.9367 253.3968 287.0864 292.8121 337.4794 357.4486 414.1185 422.3190 476.3236 478.7906 516.7704 518.6527 548.2670 580.7680 615.3161 634.2497 717.3081 720.3774 737.0351 772.3197 780.1487 832.0101 840.4223 846.1560 869.3903 895.0484 966.6166 970.1112 975.4668 983.3671 985.4357 989.8171 1001.6884 1033.2083 1044.5722 1090.2632 1112.8939 1113.0779 1147.3988 1150.7928 1161.2522 1182.8575 1215.3510 1220.7967 1238.0313 1264.4563 1297.3330 1343.6554 1372.7152 1395.8699 1396.2099 1416.1451 1423.7494 1439.6331 1446.7004 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1.3990 1.6453 1.2101 1.2368 1.1132 0.4530 1.8021 2.5594 0.6292 0.5268 0.6489 3.5038 0.7394 0.7465 4.7720 0.7831 0.8010 0.7585 1.5753 1.2531 1.0103 1.5992 0.9224 0.9096 1.2428 1.0694 0.8988 1.3285 2.5722 2.2629 3.2823 1.7731 1.3379 7.6331 5.5496 8.3557 1.4172 4.1075 2.3291 2.0076 1.3022 1.3357 2.2964 1.4648 1.3650 3.3529 10.1678 9.1371 9.4048 9.7695 5.4144 5.4211 6.0160 6.1731 6.2437 6.3341 6.2526 6.2773 6.2859 6.3747 6.4429 6.4651 6.4679 6.5326 0.1886 0.5266 0.1777 0.7909 8.7764 2.0164 0.7873 0.9002 0.1201 1.2847 0.0025 4.9152 0.0518 1.4926 5.1629 0.4649 0.0137 0.0153 4.7772 19.9159 18.2315 12.0733 13.6407 4.5170 2.2313 3.9552 3.9424 12.7788 81.4656 1.6070 2.7654 55.8882 0.8767 0.0654 1.1110 1.6266 5.7881 22.4203 0.4714 1.3296 0.3397 5.4384 13.2455 26.6238 11.4333 20.6436 0.9789 0.8448 16.2335 56.5502 24.8837 140.2195 0.7493 29.4571 42.1591 0.6083 8.9167 2.5225 19.2022 8.1117 8.7059 24.4228 11.8221 13.3948 41.4750 67.7671 2.8461 12.1503 26.6537 54.7972 10.4736 21.0746 57.7486 39.7356 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