Gaussian 09 GINC-KIMIK2073 CBGUSER 000142868 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31675.inp" -scrdir="/scratch/" chk=000142868.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142868 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 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 4 5 6 7 10 8 9 11 12 14 13 15 8 17 9 18 19 20 12 21 13 22 23 24 16 25 16 26 27 1.3515 1.3513 1.403 1.403 1.4764 1.403 1.4031 1.4763 1.4936 1.3826 1.4937 1.3825 1.3926 1.0879 1.3927 1.0879 1.088 1.0879 1.3559 1.0852 1.3561 1.0852 1.0888 1.0887 1.3998 1.0851 1.3999 1.085 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 8 8 9 1 1 12 1 1 13 2 2 8 2 2 9 3 3 6 3 3 7 2 2 12 3 3 13 4 4 10 5 5 11 4 4 16 5 5 16 14 14 15 1 2 2 2 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 5 7 10 10 9 11 11 12 14 14 13 15 15 8 17 17 9 18 18 6 19 19 7 20 20 12 21 21 13 22 22 10 23 23 11 24 24 16 25 25 16 26 26 15 27 27 122.7148 120.2895 117.6239 117.6171 120.2803 117.6232 117.6278 117.4476 120.0006 122.5519 117.4466 120.0077 122.5457 118.5723 120.8528 118.5691 118.5654 120.8569 118.5715 118.571 120.8484 118.5731 118.5713 120.8452 118.5724 122.7162 116.5999 120.6839 122.7137 116.6067 120.6795 128.6918 114.3268 116.9814 128.689 114.3249 116.986 118.0942 121.9332 119.9726 118.0923 121.9367 119.971 121.0905 119.4547 119.4548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 7 7 10 10 6 6 10 10 6 6 7 7 9 9 11 11 8 8 11 11 8 8 9 9 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 2 2 17 17 2 2 18 18 2 2 21 21 3 3 22 22 4 4 25 25 5 5 26 26 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 4 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 12 14 13 15 8 17 8 17 9 18 9 18 12 21 12 21 6 19 6 19 7 20 7 20 13 22 13 22 10 23 10 23 16 25 16 25 11 24 11 24 16 26 16 26 3 19 3 19 3 20 3 20 4 23 4 23 5 24 5 24 15 27 15 27 14 27 14 27 179.9591 -0.0197 -179.955 0.0151 18.4438 -177.8948 -137.2818 26.3796 -18.4378 177.902 137.2894 -26.3708 78.2135 -101.7703 -78.1688 101.8474 -18.454 177.8903 137.2766 -26.379 18.4588 -177.9001 -137.2707 26.3703 -78.2504 101.7715 78.1319 -101.8461 -0.1025 179.9208 179.8758 -0.1009 0.0025 -179.9955 -179.9752 0.0268 0.0592 -179.9339 -179.91 0.0968 0.0065 -179.9971 179.975 -0.0286 0.0043 164.0361 -164.0346 -0.0028 -0.0132 -164.0304 164.0247 0.0076 0.0293 -179.9945 -179.9875 -0.0114 0.0324 -179.9746 -179.9904 0.0026 0.0187 179.9999 -179.9832 -0.002 -0.0232 179.9956 179.9803 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 162 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 27 27 27 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= 36415 LenC2= 6677 LenP2D= 23447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00924 0.01296 0.01473 0.01666 0.01781 0.01791 0.01835 0.01974 0.02017 0.02091 0.02115 0.02135 0.02149 0.02164 0.02183 0.02191 0.02210 0.02222 0.02282 0.02297 0.02439 0.02549 0.02750 0.09625 0.12405 0.15359 0.15438 0.15642 0.15854 0.16000 0.16000 0.16000 0.16000 0.16036 0.16148 0.16692 0.17504 0.20709 0.21671 0.22000 0.22124 0.22257 0.23496 0.24366 0.24777 0.26341 0.32149 0.32961 0.34161 0.34868 0.34955 0.35011 0.35050 0.35057 0.35057 0.35090 0.35174 0.35372 0.35390 0.35410 0.35468 0.39545 0.40650 0.42900 0.43313 0.43617 0.44751 0.45763 0.46684 0.47131 0.47807 0.51513 0.52816 0.54126 0.56407 RFO step: Lambda=-4.07200372D-06. 1 2 3 0.00135922 0.00000109 0.00000000 0.00000104 0.00000077 0.00000077 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.58491 2.58490 2.68307 2.68306 2.83011 2.68307 2.68306 2.83011 2.81248 2.69715 2.81248 2.69715 2.66563 2.07154 2.66562 2.07154 2.07154 2.07154 2.60119 2.07822 2.60119 2.07821 2.07824 2.07824 2.67033 2.07050 2.67032 2.07051 2.06963 2.11891 2.06612 2.08049 2.08041 2.06612 2.08048 2.08042 2.08210 2.10351 2.09758 2.08210 2.10351 2.09758 2.07951 2.09432 2.08490 2.07950 2.09431 2.08492 2.07950 2.09432 2.08490 2.07951 2.09431 2.08492 2.08633 2.12763 2.06923 2.08633 2.12763 2.06923 2.22744 1.99754 2.05820 2.22744 1.99754 2.05820 2.07351 2.10362 2.10605 2.07351 2.10362 2.10605 2.09342 2.09488 2.09489 3.14137 -0.00023 -3.14138 0.00022 0.36221 -3.01644 -2.42309 0.48145 -0.36221 3.01636 2.42310 -0.48151 1.39195 -1.74957 -1.39041 1.75126 -0.36221 3.01644 2.42308 -0.48146 0.36220 -3.01636 -2.42310 0.48152 -1.39196 1.74953 1.39039 -1.75131 -0.00082 3.14078 3.14078 -0.00081 0.00008 -3.14153 -3.14151 0.00005 0.00083 -3.14077 -3.14077 0.00082 -0.00006 3.14155 3.14154 -0.00004 0.00000 2.90584 -2.90583 0.00000 0.00001 -2.90590 2.90591 0.00000 -0.00011 3.14148 3.14142 -0.00018 0.00010 -3.14149 -3.14138 0.00021 0.00007 -3.14156 -3.14150 0.00006 -0.00008 3.14155 3.14149 -0.00006 -0.00032 -0.00032 0.00007 0.00007 -0.00011 0.00007 0.00007 -0.00011 0.00030 -0.00009 0.00030 -0.00009 -0.00025 -0.00005 -0.00025 -0.00005 -0.00005 -0.00005 0.00036 -0.00007 0.00036 -0.00007 -0.00004 -0.00004 0.00001 -0.00008 0.00001 -0.00008 0.00000 0.00044 0.00006 -0.00004 -0.00004 0.00006 -0.00004 -0.00004 -0.00014 -0.00021 0.00035 -0.00014 -0.00021 0.00035 -0.00005 -0.00005 0.00007 -0.00005 -0.00005 0.00007 -0.00005 -0.00005 0.00007 -0.00005 -0.00005 0.00007 0.00030 -0.00014 -0.00016 0.00030 -0.00014 -0.00016 0.00022 -0.00006 -0.00017 0.00022 -0.00006 -0.00017 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00002 0.00017 0.00003 -0.00012 0.00002 -0.00017 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00002 -0.00017 -0.00003 0.00012 -0.00002 0.00017 0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00015 0.00000 0.00000 0.00016 -0.00016 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 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00000 0.00000 0.00082 0.00001 0.00000 0.00081 0.00039 -0.00011 0.00039 -0.00011 0.00020 0.00008 0.00020 0.00008 0.00008 0.00008 -0.00004 0.00015 -0.00003 0.00015 0.00005 0.00005 0.00029 0.00008 0.00030 0.00008 0.00004 0.00002 0.00025 -0.00017 -0.00017 0.00025 -0.00017 -0.00017 -0.00040 0.00005 0.00036 -0.00040 0.00005 0.00036 -0.00019 0.00019 -0.00033 -0.00019 0.00019 -0.00033 -0.00019 0.00019 -0.00033 -0.00019 0.00019 -0.00033 0.00088 -0.00129 0.00041 0.00088 -0.00129 0.00041 0.00019 -0.00031 0.00012 0.00019 -0.00031 0.00012 -0.00006 0.00060 -0.00054 -0.00007 0.00060 -0.00054 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00039 -0.00116 0.00069 -0.00087 -0.00040 0.00116 -0.00069 0.00087 -0.00011 -0.00011 0.00010 0.00010 -0.00040 0.00116 -0.00069 0.00087 0.00039 -0.00116 0.00068 -0.00087 0.00011 0.00009 -0.00010 -0.00012 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00147 0.00148 0.00000 0.00000 0.00148 -0.00147 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00074 -0.00073 0.00018 0.00019 -0.00113 0.00018 0.00019 -0.00113 0.00009 -0.00003 0.00009 -0.00003 -0.00047 -0.00024 -0.00047 -0.00024 -0.00024 -0.00024 0.00044 -0.00034 0.00044 -0.00034 -0.00013 -0.00013 -0.00033 -0.00030 -0.00033 -0.00030 -0.00005 0.00120 -0.00058 0.00035 0.00039 -0.00058 0.00035 0.00039 -0.00021 -0.00071 0.00092 -0.00021 -0.00071 0.00092 0.00008 -0.00086 0.00057 0.00008 -0.00087 0.00057 0.00008 -0.00086 0.00057 0.00008 -0.00086 0.00057 0.00078 0.00067 -0.00145 0.00078 0.00066 -0.00144 0.00052 0.00038 -0.00090 0.00052 0.00039 -0.00091 0.00004 -0.00075 0.00071 0.00004 -0.00075 0.00071 0.00015 -0.00007 -0.00007 -0.00004 0.00000 0.00005 0.00001 0.00124 0.00029 0.00067 -0.00028 -0.00123 -0.00028 -0.00066 0.00028 -0.00002 0.00008 -0.00039 -0.00029 -0.00123 -0.00029 -0.00066 0.00028 0.00124 0.00028 0.00068 -0.00029 0.00001 -0.00004 0.00039 0.00034 0.00014 0.00010 0.00010 0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00016 -0.00011 -0.00012 -0.00007 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00113 0.00113 0.00000 -0.00001 0.00114 -0.00115 0.00001 0.00002 0.00005 -0.00008 -0.00004 0.00000 -0.00004 0.00005 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00064 -0.00063 0.00018 0.00019 -0.00032 0.00018 0.00019 -0.00032 0.00048 -0.00014 0.00048 -0.00014 -0.00027 -0.00016 -0.00027 -0.00016 -0.00016 -0.00016 0.00041 -0.00019 0.00041 -0.00019 -0.00009 -0.00009 -0.00004 -0.00022 -0.00004 -0.00022 -0.00001 0.00122 -0.00032 0.00018 0.00022 -0.00032 0.00019 0.00022 -0.00061 -0.00067 0.00128 -0.00061 -0.00066 0.00128 -0.00011 -0.00067 0.00024 -0.00011 -0.00067 0.00024 -0.00010 -0.00067 0.00024 -0.00011 -0.00067 0.00024 0.00166 -0.00062 -0.00103 0.00166 -0.00063 -0.00103 0.00071 0.00007 -0.00079 0.00071 0.00007 -0.00079 -0.00002 -0.00015 0.00017 -0.00002 -0.00015 0.00018 0.00015 -0.00008 -0.00008 -0.00008 -0.00003 0.00007 0.00003 0.00163 -0.00087 0.00135 -0.00114 -0.00162 0.00088 -0.00135 0.00115 -0.00013 -0.00003 -0.00029 -0.00019 -0.00163 0.00087 -0.00135 0.00115 0.00163 -0.00088 0.00136 -0.00116 0.00012 0.00005 0.00029 0.00023 0.00011 0.00007 0.00006 0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00012 -0.00007 -0.00008 -0.00003 -0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00261 0.00261 0.00000 -0.00001 0.00262 -0.00263 0.00000 0.00002 0.00006 -0.00008 -0.00004 0.00000 -0.00005 0.00006 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00004 0.00000 2.58427 2.58427 2.68325 2.68326 2.82979 2.68325 2.68326 2.82979 2.81296 2.69701 2.81296 2.69701 2.66536 2.07138 2.66534 2.07137 2.07138 2.07137 2.60160 2.07802 2.60160 2.07802 2.07816 2.07816 2.67029 2.07028 2.67029 2.07028 2.06962 2.12014 2.06579 2.08067 2.08063 2.06579 2.08067 2.08063 2.08148 2.10284 2.09886 2.08149 2.10284 2.09886 2.07940 2.09365 2.08514 2.07940 2.09364 2.08516 2.07940 2.09365 2.08514 2.07940 2.09363 2.08516 2.08799 2.12700 2.06819 2.08799 2.12700 2.06819 2.22815 1.99762 2.05741 2.22815 1.99762 2.05742 2.07349 2.10347 2.10623 2.07349 2.10347 2.10623 2.09357 2.09481 2.09481 3.14129 -0.00026 -3.14130 0.00025 0.36383 -3.01731 -2.42174 0.48031 -0.36384 3.01724 2.42174 -0.48036 1.39183 -1.74959 -1.39070 1.75107 -0.36383 3.01731 2.42173 -0.48031 0.36383 -3.01725 -2.42174 0.48036 -1.39184 1.74958 1.39068 -1.75108 -0.00071 3.14085 3.14084 -0.00079 0.00008 -3.14155 -3.14147 0.00009 0.00071 -3.14084 -3.14085 0.00079 -0.00007 3.14156 3.14148 -0.00007 0.00000 2.90323 -2.90322 0.00000 0.00000 -2.90328 2.90328 0.00000 -0.00009 3.14154 3.14134 -0.00022 0.00010 -3.14154 -3.14133 0.00022 0.00009 -3.14158 -3.14146 0.00005 -0.00009 3.14157 3.14146 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000123 0.005222 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.350691e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 4 5 6 7 10 8 9 11 12 14 13 15 8 17 9 18 19 20 12 21 13 22 23 24 16 25 16 26 27 1.3679 1.3679 1.4198 1.4198 1.4976 1.4198 1.4198 1.4976 1.4883 1.4273 1.4883 1.4273 1.4106 1.0962 1.4106 1.0962 1.0962 1.0962 1.3765 1.0997 1.3765 1.0997 1.0998 1.0998 1.4131 1.0957 1.4131 1.0957 1.0952 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 6 6 7 8 8 9 1 1 12 1 1 13 2 2 8 2 2 9 3 3 6 3 3 7 2 2 12 3 3 13 4 4 10 5 5 11 4 4 16 5 5 16 14 14 15 1 2 2 2 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 5 7 10 10 9 11 11 12 14 14 13 15 15 8 17 17 9 18 18 6 19 19 7 20 20 12 21 21 13 22 22 10 23 23 11 24 24 16 25 25 16 26 26 15 27 27 121.4049 118.3797 119.2033 119.199 118.3798 119.2029 119.1991 119.2954 120.5222 120.1824 119.2955 120.5221 120.1824 119.147 119.9955 119.4557 119.1468 119.995 119.4572 119.1466 119.9957 119.4559 119.1472 119.9949 119.4571 119.5379 121.9042 118.558 119.538 121.9042 118.5579 127.6229 114.4509 117.9262 127.6229 114.4507 117.9264 118.8034 120.5287 120.6679 118.8035 120.5287 120.6678 119.9439 120.028 120.0281 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 7 7 10 10 6 6 10 10 6 6 7 7 9 9 11 11 8 8 11 11 8 8 9 9 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 2 2 17 17 2 2 18 18 2 2 21 21 3 3 22 22 4 4 25 25 5 5 26 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 4 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 12 14 13 15 8 17 8 17 9 18 9 18 12 21 12 21 6 19 6 19 7 20 7 20 13 22 13 22 10 23 10 23 16 25 16 25 11 24 11 24 16 26 16 26 3 19 3 19 3 20 3 20 4 23 4 23 5 24 5 24 15 27 15 27 14 27 14 179.9871 -0.0131 -179.9877 0.0125 20.7529 -172.8293 -138.8327 27.5851 -20.7533 172.8249 138.8332 -27.5886 79.753 -100.2429 -79.6643 100.3398 -20.7528 172.8293 138.8324 -27.5855 20.7526 -172.8249 -138.8335 27.589 -79.7533 100.2404 79.6636 -100.3426 -0.0467 179.9536 179.9535 -0.0462 0.0047 -179.9966 -179.9955 0.0031 0.0474 -179.9528 -179.9529 0.0469 -0.0035 179.9975 179.9968 -0.0022 0.0002 166.4923 -166.4919 0.0003 0.0006 -166.4959 166.4964 -0.0001 -0.0061 179.9935 179.9899 -0.0104 0.006 -179.9939 -179.9879 0.0122 0.0041 -179.9982 -179.9946 0.0032 -0.0046 179.9976 179.9943 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792982 0.000000 2.793048 2.734600 0.000000 1.351521 3.088532 4.003349 0.000000 1.351337 4.003155 3.088614 2.372100 0.000000 2.980000 1.403012 2.403454 3.530647 3.971016 0.000000 2.979822 1.402985 2.403641 3.529450 3.969891 2.433601 0.000000 2.980077 2.403474 1.403007 3.971109 3.530785 1.392600 2.803968 0.000000 2.979929 2.403451 1.403120 3.970114 3.529529 2.803844 1.392700 2.433601 0.000000 2.967548 1.476410 4.008046 2.569319 4.317970 2.463558 2.463447 3.624918 3.624895 0.000000 2.967602 4.007942 1.476307 4.318202 2.569554 3.624777 3.624970 2.463457 2.463612 5.077300 0.000000 2.432767 2.486421 4.410123 1.493596 3.706517 3.231989 3.231528 4.147553 4.147270 1.355926 5.144963 0.000000 2.432698 4.410024 2.486458 3.706652 1.493708 4.147634 4.147100 3.232256 3.231516 5.144893 1.356108 4.851300 0.000000 2.367865 4.467875 5.160364 1.382587 2.773823 4.845211 4.842865 5.183815 5.181702 3.803030 5.180948 2.522817 4.265140 0.000000 2.367711 5.160145 4.467855 2.773834 1.382495 5.183685 5.181398 4.845276 4.842865 5.180691 3.803138 4.265033 2.522762 2.437800 0.000000 2.718301 5.331972 5.332108 2.386133 2.386157 5.529838 5.527182 5.529953 5.527362 4.954729 4.954988 3.783570 3.783685 1.399763 1.399911 0.000000 3.534601 2.171968 3.372078 3.833833 4.524425 1.087890 3.423789 2.138185 3.887233 2.719006 4.443613 3.402630 4.835693 5.036161 5.594163 5.794726 0.000000 3.534266 2.171996 3.372271 3.831823 4.522574 3.423831 1.087900 3.887357 2.138309 2.718885 4.443815 3.401856 4.834781 5.032081 5.590292 5.790128 4.330603 0.000000 3.534731 3.372196 2.171982 4.524557 3.834081 2.138291 3.887428 1.087967 3.423873 4.443850 2.718885 4.835610 3.403057 5.594302 5.036333 5.794903 2.433200 4.967477 0.000000 3.534325 3.372107 2.171992 4.522839 3.831816 3.887225 2.138317 3.423771 1.087898 4.443742 2.718972 4.835060 3.401609 5.590643 5.032000 5.790310 4.967275 2.433300 4.330603 0.000000 4.049363 2.189112 4.900573 3.534242 5.400503 3.131427 3.131826 4.426677 4.427013 1.085192 6.071982 2.125542 6.214549 4.647471 6.223727 5.892154 3.197119 3.197908 5.227492 5.227955 0.000000 4.049450 4.900586 2.189133 5.400772 3.534486 4.426671 4.427229 3.131443 3.132082 6.072084 1.085236 6.214681 2.125697 6.223996 4.647572 5.892418 5.227377 5.228140 3.197068 3.198064 7.029700 0.000000 3.373774 3.450554 5.498764 2.180854 4.544832 4.199322 4.199005 5.193192 5.193024 2.088932 6.196495 1.088797 5.805407 2.691618 4.856377 4.082074 4.203733 4.203182 5.829389 5.829013 2.403974 7.273171 0.000000 3.373617 5.498610 3.450563 4.544872 2.180890 5.193292 5.192754 4.199625 4.198911 6.196343 2.089101 5.805318 1.088744 4.856365 2.691502 4.082112 5.829530 5.828573 4.204261 4.202802 7.272964 2.404159 6.702700 0.000000 3.361942 5.078515 6.129308 2.162413 3.858864 5.547637 5.545056 6.064182 6.061914 4.136630 6.243235 2.780804 5.350168 1.085096 3.416931 2.157404 5.618407 5.613822 6.484313 6.480376 4.790305 7.295288 2.500137 5.925709 0.000000 3.361687 6.128998 5.078410 3.858773 2.162279 6.064016 6.061495 5.547675 5.544942 6.242885 4.136683 5.349960 2.780676 3.416802 1.084995 2.157435 6.484167 6.479862 5.618590 5.613584 7.294921 4.790355 5.925618 2.499993 4.306200 0.000000 3.805402 6.388814 6.388936 3.372999 3.373011 6.587391 6.584310 6.587500 6.584489 5.914594 5.914836 4.670191 4.670273 2.153521 2.153655 1.087101 6.793249 6.787841 6.793413 6.788024 6.795685 6.795922 4.786705 4.786711 2.476436 2.476509 0.000000 0.8620294 0.6361258 0.4208719 -9.91258 -9.90828 -9.90826 -9.90677 -9.90676 -9.89625 -9.89623 -9.88851 -9.88848 -9.88812 -9.88811 -0.87598 -0.78194 -0.75200 -0.73418 -0.70599 -0.69807 -0.66895 -0.63717 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0.97218 0.97901 0.99054 1.01484 1.03301 1.03986 1.05081 1.09030 1.10618 1.11884 1.17899 1.18905 1.20186 1.20283 1.25154 1.30734 1.34652 1.36918 1.39700 1.43647 1.49551 1.51032 22.29914 22.44021 22.48588 22.50002 22.53724 22.58177 22.58421 22.60075 22.67046 22.68453 22.70246 22.72303 22.74907 22.77805 22.81635 31.58602 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 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3.266225 4.197884 4.197281 1.376490 5.256584 0.000000 2.465442 4.464584 2.483994 3.737422 1.488300 4.197874 4.197286 3.266982 3.266223 5.256583 1.376490 4.926308 0.000000 2.427188 4.449363 5.160660 1.427268 2.806205 4.856287 4.854341 5.199524 5.197695 3.831466 5.240547 2.527455 4.294400 0.000000 2.427187 5.160655 4.449367 2.806203 1.427271 5.199522 5.197696 4.856296 4.854332 5.240544 3.831469 4.294397 2.527459 2.446826 0.000000 2.803443 5.339077 5.339081 2.444857 2.444859 5.560661 5.558554 5.560666 5.558549 5.012512 5.012514 3.812244 3.812246 1.413077 1.413075 0.000000 3.555650 2.184896 3.424372 3.863713 4.567921 1.096210 3.434973 2.170769 3.912744 2.773527 4.549113 3.472084 4.931076 5.107243 5.672165 5.888145 0.000000 3.554609 2.184889 3.424386 3.861590 4.566132 3.434967 1.096210 3.912754 2.170778 2.773444 4.549093 3.470848 4.930231 5.104005 5.669245 5.884665 4.345177 0.000000 3.555662 3.424378 2.184897 4.567933 3.863725 2.170771 3.912751 1.096209 3.434975 4.549125 2.773525 4.931090 3.472087 5.672172 5.107262 5.888158 2.488720 5.007436 0.000000 3.554601 3.424381 2.184887 4.566129 3.861578 3.912746 2.170776 3.434966 1.096209 4.549085 2.773445 4.930223 3.470844 5.669245 5.103990 5.884657 5.007427 2.488754 4.345176 0.000000 4.093235 2.278862 5.046935 3.535584 5.460626 3.240496 3.241031 4.554117 4.554488 1.099744 6.255561 2.133421 6.349046 4.658381 6.281835 5.935131 3.286929 3.287862 5.372985 5.373573 0.000000 4.093235 5.046934 2.278863 5.460628 3.535584 4.554099 4.554505 3.240475 3.241050 6.255561 1.099744 6.349047 2.133420 6.281837 4.658384 5.935132 5.372959 5.373597 3.286898 3.287892 7.258764 0.000000 3.411855 3.477122 5.562221 2.186198 4.569019 4.257974 4.257319 5.258067 5.257524 2.126529 6.306321 1.099758 5.869067 2.671218 4.862457 4.078575 4.297525 4.296402 5.937975 5.937168 2.417281 7.403796 0.000000 3.411852 5.562217 3.477124 4.569018 2.186197 5.258056 5.257532 4.257970 4.257320 6.306319 2.126531 5.869065 1.099758 4.862456 2.671218 4.078573 5.937957 5.937179 4.297524 4.296404 7.403794 2.417283 6.746731 0.000000 3.417297 5.043254 6.132568 2.196885 3.901679 5.548497 5.546452 6.077243 6.075363 4.129975 6.310566 2.753496 5.389744 1.095664 3.444287 2.185561 5.674778 5.671271 6.561132 6.558093 4.752020 7.362983 2.434702 5.943759 0.000000 3.417296 6.132564 5.043259 3.901677 2.196889 6.077244 6.075362 5.548509 5.546441 6.310565 4.129979 5.389741 2.753501 3.444287 1.095664 2.185559 6.561131 6.558089 5.674804 5.671252 7.362982 4.752023 5.943760 2.434703 4.357740 0.000000 3.898645 6.402547 6.402552 3.442569 3.442573 6.626035 6.623731 6.626040 6.623726 5.974562 5.974565 4.701700 4.701703 2.178340 2.178340 1.095202 6.895297 6.891418 6.895311 6.891411 6.834588 6.834590 4.780748 4.780748 2.520003 2.520002 0.000000 0.8341516 0.6359447 0.4143338 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 36415 LenC2= 6675 LenP2D= 23319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.23D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.782317781196 -631.860976046833 -0.078658265638 -631.973166816083 -0.112190769250 -631.852488960542 0.120677855541 -631.977757199834 -0.125268239292 -631.991349113888 -0.013591914054 -631.991396121719 -0.000047007830 -631.991400741194 -0.000004619476 -631.991206058343 0.000194682852 -631.991206139212 -0.000000080870 -631.991206371363 -0.000000232150 -631.991206735575 -0.000000364212 -631.991206751201 -0.000000015626 -631.991206751356 -0.000000000155 -631.991206751414 -0.000000000058 -631.991206751414 0.000000000000 -631.991206751 16 6.295681566401e+02 -3.491159814242e+03 1.218412082622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22489584e+00 9.44968624e-05 4.23937811e-04 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 7 6 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 0.019526314 0.000147605 -0.000014835 -0.006900788 0.005754222 0.000002507 -0.006825318 -0.005633889 0.000059278 0.036752426 0.008955473 -0.000021767 0.036795127 -0.009125753 0.000021453 0.003914501 0.003294993 -0.005226341 0.003897924 0.003183532 0.005222775 0.003902501 -0.003316729 -0.005267298 0.003837579 -0.003278540 0.005167875 0.015946841 0.006828827 -0.000022983 0.015725740 -0.006877723 0.000046682 -0.017917956 -0.002542471 0.000009885 -0.017735500 0.002595173 -0.000032961 -0.026800492 0.006154746 0.000000736 -0.026918851 -0.006002696 0.000000105 -0.013810731 -0.000101005 0.000031039 0.000597362 0.004694258 -0.003702668 0.000595765 0.004688520 0.003698076 0.000605095 -0.004660076 -0.003663564 0.000599775 -0.004686308 0.003706150 -0.002350166 0.013196403 -0.000008664 -0.002359604 -0.013169170 -0.000013829 -0.004960141 0.006264785 0.000000124 -0.004967599 -0.006301043 -0.000005921 -0.002721039 0.006454470 0.000005555 -0.002756656 -0.006512672 0.000004840 -0.005672107 -0.000004933 0.000003752 0.036795127 0.009515702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.002918546772 -632.002960842339 -0.000042295567 -632.002956087569 0.000004754770 -632.002961937683 -0.000005850114 -632.002962084489 -0.000000146806 -632.002962093472 -0.000000008984 -632.002962094313 -0.000000000840 -632.002962094462 -0.000000000150 -632.002962094462 0.000000000000 -632.002962094 9 6.287029552430e+02 -3.472133714204e+03 1.209441411913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 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 -13.987027 -9.949308 -9.949307 -9.925153 -9.917853 -9.917844 -9.915323 -9.915314 -9.911681 -9.911671 -9.903494 -9.903475 -9.892246 -9.892218 -9.891919 -9.891909 -0.865155 -0.772879 -0.747480 -0.729332 -0.696615 -0.696094 -0.661526 -0.632201 -0.598472 -0.573113 -0.538692 -0.532442 -0.503839 -0.500693 -0.460002 -0.441326 -0.440726 -0.413986 -0.406389 -0.394567 -0.381488 -0.378515 -0.374794 -0.363583 -0.360248 -0.345724 -0.343036 -0.319531 -0.312997 -0.302405 -0.280784 -0.274437 -0.268110 -0.224379 -0.207620 -0.205314 -0.189587 -0.181627 -0.079499 -0.077943 -0.036694 -0.023595 -0.010468 0.021985 0.065982 0.095493 0.102905 0.107837 0.115135 0.120174 0.122658 0.129226 0.147239 0.157217 0.158348 0.164578 0.169911 0.174725 0.181157 0.197419 0.213719 0.216458 0.222310 0.233022 0.236067 0.246849 0.251757 0.260570 0.275251 0.292460 0.298961 0.310806 0.313834 0.318633 0.329316 0.330909 0.331795 0.334559 0.335093 0.350165 0.352589 0.356288 0.364310 0.369259 0.370211 0.380755 0.383198 0.405349 0.406906 0.409574 0.420325 0.424181 0.437737 0.440482 0.447960 0.449596 0.459517 0.460283 0.490939 0.502571 0.517900 0.537614 0.543107 0.561437 0.571803 0.575665 0.576356 0.580693 0.618421 0.629142 0.633579 0.639819 0.659927 0.660898 0.675181 0.700033 0.716217 0.740522 0.760473 0.770136 0.770460 0.790009 0.811974 0.886810 0.892969 0.913812 0.941852 0.962141 0.963807 0.974390 0.988098 1.005569 1.025997 1.032325 1.043320 1.075697 1.100464 1.112403 1.178290 1.186221 1.190590 1.196484 1.236024 1.318012 1.342752 1.354311 1.392291 1.428935 1.499957 1.505880 22.296346 22.440372 22.478288 22.494248 22.534010 22.577022 22.579994 22.595683 22.656900 22.658843 22.690487 22.707934 22.732894 22.750636 22.795774 31.581143 22.044268 15.955384 15.955442 15.955734 15.954257 15.954597 15.955753 15.956724 15.954987 15.956134 15.953746 15.955931 15.953481 15.955808 15.955309 15.955548 1.796174 1.483994 1.548936 1.703278 1.637866 1.593742 1.599718 1.676768 1.528919 1.604030 1.556211 1.434744 1.526896 1.292476 1.051152 1.333259 1.188607 1.370461 1.189584 1.296492 1.345115 1.296199 1.337050 1.079335 1.184457 1.419164 1.415239 1.201201 1.434759 1.186536 1.202690 1.352492 1.161561 1.325961 1.163047 1.246496 1.275876 1.937888 1.421815 1.554717 1.460417 1.407309 1.533731 1.534913 1.629825 1.204710 1.869216 1.192858 1.152304 1.188124 1.249718 1.318854 1.062780 1.407766 1.258345 1.315448 1.324891 1.356940 1.310950 1.291079 1.349054 0.841512 1.098736 1.111542 1.206625 1.134193 1.336513 1.265576 1.216248 1.617918 1.579021 1.313296 1.313254 1.728672 1.489658 1.314030 1.282193 2.308288 1.395132 1.821044 2.191708 1.408871 1.573116 1.592646 1.299057 1.349593 1.894904 2.580286 1.777698 1.937365 1.758580 2.319810 1.876074 1.499680 1.957784 2.279196 1.645633 2.430302 2.519185 1.655473 1.881678 2.186801 2.360650 2.549194 2.532407 2.339925 1.714551 2.159751 2.671843 2.743120 3.187551 1.811801 2.602162 2.705864 2.336881 2.306181 2.406755 2.004826 2.401529 2.211326 1.792501 2.568432 2.347969 2.695115 2.943492 2.792516 2.969074 2.888850 3.086242 2.758064 2.927464 2.956659 3.026263 3.005311 3.139595 2.761600 2.805149 2.688167 2.489526 2.694793 2.524563 2.763024 2.727828 2.878443 2.680347 2.766921 2.918021 2.843399 4.256858 3.027405 57.408700 57.405760 57.414119 57.403448 57.400895 57.407924 57.396924 57.408952 57.396282 57.395720 57.395241 57.390301 57.389720 57.384124 57.382813 80.071155 6.287029552430D+02 PT831.100S 2017-07-17T16:54:56.000+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 N C 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 -0.064420 0.338555 0.338508 0.161879 0.161784 -0.353295 -0.353478 -0.353168 -0.353457 -0.309851 -0.309886 -0.292758 -0.292793 -0.344091 -0.344180 -0.217489 0.239303 0.239349 0.239260 0.239297 0.231911 0.231888 0.217872 0.217876 0.246733 0.246783 0.237867 0.00000 -9.91784 -9.91532 -9.91531 -9.91168 -9.91167 -9.90349 -9.90347 -9.89225 -9.89222 -9.89192 -9.89191 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15971 0.83024 0.88497 0.75063 1.18534 0.92323 0.82836 0.34587 -0.12862 0.29372 1.17437 0.81393 0.75547 0.46113 0.78925 0.87985 0.91870 0.16677 -0.10679 -0.17338 1.17437 0.81393 0.75547 0.46113 0.78924 0.87986 0.91870 0.16681 -0.10682 -0.17338 1.17442 0.81394 0.76873 0.40025 0.91482 0.88519 0.76516 0.03163 -0.11278 0.20101 1.17442 0.81394 0.76873 0.40025 0.91483 0.88519 0.76516 0.03163 -0.11278 0.20101 1.17442 0.81403 0.75447 0.54125 0.76728 0.90873 0.92430 0.24292 0.08467 0.13267 1.17442 0.81403 0.75446 0.54125 0.76723 0.90874 0.92435 0.24299 0.08472 0.13265 1.17442 0.81403 0.75447 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H H H H H H H H H -0.073459 0.320698 0.320697 0.157627 0.157625 -0.344734 -0.344842 -0.344737 -0.344841 -0.307563 -0.307561 -0.279985 -0.279985 -0.322522 -0.322521 -0.213951 0.234412 0.234445 0.234413 0.234446 0.225521 0.225521 0.217061 0.217061 0.236009 0.236009 0.235155 0.00000 -1.19518475e+00 -1.00008114e-04 -1.78505058e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0379 -0.0003 -0.0005 3.0379 -88.9505 -79.1219 -91.7362 -0.0009 -0.0133 0.0002 -2.3477 7.4809 -5.1333 -0.0009 -0.0133 0.0002 -65.3751 -0.0028 -0.0201 -6.1687 -0.0049 -0.0353 17.8975 0.0009 -0.0299 0.0003 -1970.1496 -1358.6158 -331.6942 -0.0287 -0.1315 -0.0218 0.0004 0.0089 -0.0028 -541.9893 -415.2008 -333.6668 -0.0007 -0.0137 -0.0066 0 -632.0029621 9.318E-9 1.393E-4 -1.7454279,5.5619005,-3.8164726,-0.0006409,-0.0098988,0.0001367 C01 [X(C15H11N1)] -1.1951847 -0.0001 -0.0001785 @ -0.000655589 0.000001223 -0.000002455 -0.000058079 0.000316398 -0.000001943 -0.000059178 -0.000317098 -0.000001331 -0.000145968 -0.000097404 -0.000001992 -0.000148731 0.000096262 -0.000001159 0.000212896 -0.000289527 -0.000118191 0.000218935 -0.000294486 0.000121362 0.000213401 0.000290869 -0.000117007 0.000220021 0.000294238 0.000121590 0.000181970 -0.000203282 0.000001072 0.000182179 0.000202943 -0.000000558 -0.000034349 0.000106639 0.000001110 -0.000035181 -0.000106054 0.000001871 0.000011074 -0.000116505 -0.000000301 0.000012894 0.000115137 -0.000000932 0.000039784 0.000000920 -0.000000656 -0.000081757 0.000024795 0.000073581 -0.000082049 0.000024612 -0.000074448 -0.000081902 -0.000024690 0.000073535 -0.000082148 -0.000024943 -0.000074032 -0.000034243 -0.000063905 -0.000000363 -0.000034117 0.000063852 0.000000655 0.000067135 -0.000003802 -0.000000113 0.000067565 0.000003745 -0.000000314 0.000050717 -0.000057957 0.000000194 0.000051010 0.000058175 0.000000072 0.000003710 -0.000000154 0.000000752 194.16719999999992 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000142868 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32077.inp" -scrdir="/scratch/" chk=000142868-Freq.chk nprocshared=4 mem=3GB #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 000142868 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 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 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| 0.000656 0.000139 0.006129 0.002035 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.602582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.9863938872 182 428 182 54 54 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 27 27 27 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733511 0.000000 2.733514 2.793634 0.000000 1.367876 3.025919 3.977603 0.000000 1.367872 3.977595 3.025921 2.385818 0.000000 2.935285 1.419819 2.440604 3.500526 3.952097 0.000000 2.934542 1.419817 2.440604 3.499178 3.950901 2.438875 0.000000 2.935291 2.440610 1.419817 3.952105 3.500528 1.410592 2.817426 0.000000 2.934536 2.440599 1.419816 3.950899 3.499169 2.817419 1.410584 2.438875 0.000000 2.999672 1.497628 4.103404 2.571183 4.367540 2.516688 2.516631 3.701786 3.701736 0.000000 2.999672 4.103403 1.497629 4.367544 2.571183 3.701778 3.701743 2.516684 2.516633 5.224389 0.000000 2.465443 2.483992 4.464587 1.488299 3.737419 3.266984 3.266225 4.197883 4.197281 1.376490 5.256584 0.000000 2.465442 4.464583 2.483994 3.737421 1.488300 4.197874 4.197287 3.266982 3.266223 5.256583 1.376490 4.926307 0.000000 2.427188 4.449363 5.160660 1.427268 2.806205 4.856287 4.854341 5.199524 5.197695 3.831466 5.240547 2.527455 4.294399 0.000000 2.427187 5.160655 4.449368 2.806203 1.427272 5.199522 5.197696 4.856296 4.854332 5.240544 3.831470 4.294397 2.527459 2.446826 0.000000 2.803443 5.339077 5.339081 2.444857 2.444860 5.560661 5.558555 5.560666 5.558550 5.012511 5.012514 3.812244 3.812246 1.413076 1.413075 0.000000 3.555650 2.184895 3.424371 3.863713 4.567920 1.096210 3.434973 2.170769 3.912743 2.773527 4.549114 3.472084 4.931076 5.107243 5.672165 5.888145 0.000000 3.554610 2.184890 3.424386 3.861591 4.566132 3.434967 1.096210 3.912754 2.170778 2.773444 4.549093 3.470848 4.930231 5.104005 5.669246 5.884666 4.345177 0.000000 3.555662 3.424378 2.184896 4.567933 3.863724 2.170771 3.912751 1.096210 3.434974 4.549125 2.773525 4.931089 3.472087 5.672172 5.107263 5.888158 2.488720 5.007436 0.000000 3.554601 3.424381 2.184887 4.566130 3.861578 3.912746 2.170776 3.434965 1.096209 4.549085 2.773445 4.930223 3.470844 5.669245 5.103990 5.884658 5.007427 2.488754 4.345176 0.000000 4.093235 2.278862 5.046934 3.535584 5.460625 3.240496 3.241031 4.554117 4.554488 1.099744 6.255561 2.133421 6.349045 4.658381 6.281835 5.935131 3.286929 3.287862 5.372985 5.373573 0.000000 4.093235 5.046934 2.278863 5.460629 3.535584 4.554099 4.554506 3.240475 3.241050 6.255561 1.099744 6.349047 2.133421 6.281837 4.658384 5.935133 5.372959 5.373597 3.286898 3.287892 7.258764 0.000000 3.411855 3.477122 5.562221 2.186198 4.569019 4.257974 4.257319 5.258067 5.257524 2.126529 6.306322 1.099759 5.869067 2.671218 4.862457 4.078575 4.297525 4.296403 5.937975 5.937169 2.417281 7.403796 0.000000 3.411852 5.562217 3.477125 4.569019 2.186197 5.258056 5.257532 4.257970 4.257320 6.306319 2.126531 5.869065 1.099758 4.862456 2.671218 4.078574 5.937957 5.937179 4.297524 4.296404 7.403793 2.417283 6.746731 0.000000 3.417297 5.043254 6.132568 2.196885 3.901678 5.548498 5.546452 6.077243 6.075363 4.129974 6.310567 2.753496 5.389743 1.095664 3.444287 2.185561 5.674778 5.671272 6.561132 6.558093 4.752019 7.362984 2.434702 5.943759 0.000000 3.417296 6.132564 5.043260 3.901677 2.196889 6.077244 6.075362 5.548510 5.546441 6.310564 4.129979 5.389741 2.753501 3.444287 1.095664 2.185559 6.561131 6.558089 5.674804 5.671252 7.362982 4.752023 5.943760 2.434703 4.357740 0.000000 3.898644 6.402547 6.402552 3.442569 3.442572 6.626035 6.623731 6.626040 6.623726 5.974561 5.974565 4.701699 4.701702 2.178339 2.178339 1.095201 6.895297 6.891418 6.895310 6.891410 6.834588 6.834590 4.780748 4.780747 2.520003 2.520002 0.000000 C15H11N 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,6,7,8,9,10,11,12,13,2,3,4,5,1/E:(2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3s6;s3s7;s2;s3;s4s10;s5s11;s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8341517 0.6359446 0.4143338 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= 36415 LenC2= 6675 LenP2D= 23319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.23D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.811540652950 -631.882462175510 -0.070921522560 -631.987305417201 -0.104843241691 -631.991186748481 -0.003881331279 -632.002115504979 -0.010928756498 -632.002992537308 -0.000877032329 -632.003043360779 -0.000050823471 -632.003047583485 -0.000004222706 -632.002961549327 0.000086034158 -632.002961612049 -0.000000062721 -632.002961766655 -0.000000154606 -632.002962084203 -0.000000317548 -632.002962094364 -0.000000010161 -632.002962094718 -0.000000000354 -632.002962094786 -0.000000000068 -632.002962094793 -0.000000000007 -632.002962095 16 6.287029579373e+02 -3.472133728365e+03 1.209441414446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741752. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.23D-15 1.19D-09 XBig12= 5.59D+02 1.85D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.23D-15 1.19D-09 XBig12= 1.80D+02 2.79D+00. 81 vectors produced by pass 2 Test12= 8.23D-15 1.19D-09 XBig12= 8.98D-01 1.24D-01. 81 vectors produced by pass 3 Test12= 8.23D-15 1.19D-09 XBig12= 5.35D-04 2.96D-03. 68 vectors produced by pass 4 Test12= 8.23D-15 1.19D-09 XBig12= 1.67D-07 4.71D-05. 15 vectors produced by pass 5 Test12= 8.23D-15 1.19D-09 XBig12= 1.87D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.19D-09 XBig12= 2.82D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.060 0.000 193.800 -0.033 0.000 103.253 411.967 0.000 449.361 -0.104 0.001 208.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601.100S 2017-07-17T17:01:43.000+02:00 -13.98703 -9.94931 -9.94931 -9.92515 -9.91785 -9.91784 -9.91532 -9.91531 -9.91168 -9.91167 -9.90349 -9.90347 -9.89225 -9.89222 -9.89192 -9.89191 -0.86516 -0.77288 -0.74748 -0.72933 -0.69661 -0.69609 -0.66153 -0.63220 -0.59847 -0.57311 -0.53869 -0.53244 -0.50384 -0.50069 -0.46000 -0.44133 -0.44073 -0.41399 -0.40639 -0.39457 -0.38149 -0.37851 -0.37479 -0.36358 -0.36025 -0.34572 -0.34304 -0.31953 -0.31300 -0.30241 -0.28078 -0.27444 -0.26811 -0.22438 -0.20762 -0.20531 -0.18959 -0.18163 -0.07950 -0.07794 -0.03669 -0.02360 -0.01047 0.02198 0.06598 0.09549 0.10291 0.10784 0.11513 0.12017 0.12266 0.12923 0.14724 0.15722 0.15835 0.16458 0.16991 0.17472 0.18116 0.19742 0.21372 0.21646 0.22231 0.23302 0.23607 0.24685 0.25176 0.26057 0.27525 0.29246 0.29896 0.31081 0.31383 0.31863 0.32932 0.33091 0.33179 0.33456 0.33509 0.35017 0.35259 0.35629 0.36431 0.36926 0.37021 0.38075 0.38320 0.40535 0.40691 0.40957 0.42032 0.42418 0.43774 0.44048 0.44796 0.44960 0.45952 0.46028 0.49094 0.50257 0.51790 0.53761 0.54311 0.56144 0.57180 0.57566 0.57636 0.58069 0.61842 0.62914 0.63358 0.63982 0.65993 0.66090 0.67518 0.70003 0.71622 0.74052 0.76047 0.77014 0.77046 0.79001 0.81197 0.88681 0.89297 0.91381 0.94185 0.96214 0.96381 0.97439 0.98810 1.00557 1.02600 1.03233 1.04332 1.07570 1.10046 1.11240 1.17829 1.18622 1.19059 1.19648 1.23602 1.31801 1.34275 1.35431 1.39229 1.42893 1.49996 1.50588 22.29635 22.44037 22.47829 22.49425 22.53401 22.57702 22.57999 22.59568 22.65690 22.65884 22.69049 22.70793 22.73289 22.75064 22.79577 31.58114 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 N C 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 -0.073458 0.320698 0.320697 0.157628 0.157624 -0.344735 -0.344842 -0.344737 -0.344841 -0.307563 -0.307561 -0.279984 -0.279984 -0.322522 -0.322522 -0.213952 0.234412 0.234445 0.234413 0.234445 0.225521 0.225521 0.217061 0.217061 0.236009 0.236009 0.235155 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 N C C C C C C C C C C C C C C C -0.073458 0.320698 0.320697 0.157628 0.157624 -0.110323 -0.110398 -0.110324 -0.110396 -0.082041 -0.082040 -0.062924 -0.062924 -0.086513 -0.086513 0.021203 0.00000 -1.19518489e+00 -1.66275492e-06 -1.79583384e-04 1.91060381e+02 -1.59644465e-05 1.93799535e+02 -3.33563862e-02 3.60617587e-04 1.03253405e+02 -7.5156 -4.6730 -1.4373 -0.0011 -0.0006 -0.0005 30.8775 132.2564 189.3860 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 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 30.8413 132.2540 189.3858 230.0069 234.3928 248.6222 255.8373 346.0188 362.9863 420.4757 421.9332 444.8106 487.2029 497.0262 521.4566 536.2815 604.6594 644.6848 674.4554 675.7442 712.1032 721.5252 733.4852 738.6147 766.8534 766.9827 774.9536 801.2834 841.6106 870.9057 905.4785 927.6235 938.4351 958.0881 969.4544 971.0574 976.4772 992.4970 1001.1898 1075.5593 1103.0869 1149.9041 1161.7996 1173.4437 1176.7513 1185.4284 1208.2821 1220.0833 1225.7572 1282.0148 1312.4371 1348.3395 1375.9621 1381.7731 1384.1471 1396.8244 1429.9277 1483.2342 1541.3717 1543.0491 1543.2796 1583.3531 1599.8147 1600.6008 3081.2190 3081.6255 3109.6292 3110.6421 3118.8334 3120.2880 3127.3603 3137.9668 3141.9237 3148.2444 3160.7268 4.2201 3.9113 4.4216 7.1240 6.3294 3.1065 3.0577 2.8147 4.9295 3.4009 4.4261 2.4477 7.2566 6.0265 3.1230 3.7967 5.2818 4.2977 3.4326 4.8319 1.5615 4.5631 2.9916 1.4968 1.7664 4.3303 1.3585 2.5838 2.5588 3.3870 1.4616 1.4495 1.3837 6.8755 1.3123 1.3321 3.5495 1.3573 2.7801 1.8007 1.4004 1.9003 1.4918 1.5359 1.1092 1.4811 2.1584 1.3125 1.9221 1.2593 7.0892 3.7082 4.3444 1.4971 4.5154 1.6734 2.1785 2.7946 7.1886 7.2725 4.7155 5.9972 7.4068 7.1065 1.0839 1.0840 1.0961 1.0959 1.0865 1.0867 1.0869 1.0925 1.0966 1.0979 1.0998 0.0024 0.0403 0.0934 0.2221 0.2049 0.1131 0.1179 0.1986 0.3827 0.3543 0.4643 0.2853 1.0149 0.8772 0.5003 0.6433 1.1378 1.0524 0.9200 1.3000 0.4665 1.3996 0.9483 0.4811 0.6120 1.5009 0.4807 0.9774 1.0678 1.5136 0.7060 0.7349 0.7179 3.7185 0.7267 0.7401 1.9941 0.7878 1.6419 1.2274 1.0040 1.4804 1.1864 1.2460 0.9049 1.2263 1.8566 1.1512 1.7015 1.2195 7.1946 3.9720 4.8461 1.6842 5.0969 1.9236 2.6244 3.6223 10.0626 10.2022 6.6171 8.8584 11.1691 10.7269 6.0631 6.0652 6.2447 6.2477 6.2271 6.2337 6.2634 6.3381 6.3783 6.4114 6.4733 0.0429 0.0000 8.3488 0.0283 0.2199 7.8217 0.0000 0.0000 1.2963 1.2317 0.1238 0.0000 0.0052 1.0573 0.0209 16.8938 0.0000 9.9013 0.0000 5.0350 61.5752 21.1569 23.1293 26.0587 0.0536 2.9647 0.2046 37.4266 85.1697 69.4937 0.0000 13.9129 0.0002 1.8695 3.5099 0.0000 1.0708 1.5122 0.0249 9.8897 11.3441 2.3306 0.4710 3.1352 6.4987 0.9721 0.3814 8.0409 1.7902 0.0000 0.2622 0.0074 1.7638 7.7380 3.3726 0.6618 46.6074 0.8523 0.0002 25.6801 14.3427 34.5595 0.0122 0.2454 6.0035 0.2616 96.0719 4.2551 0.0000 13.4474 0.2779 24.9523 30.9544 5.4311 28.4821 7 6 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 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.17 0.00 0.05 -0.17 0.00 0.05 0.17 0.00 0.05 -0.17 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.22 0.30 0.00 0.04 -0.30 0.00 0.04 0.30 0.00 0.04 -0.30 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 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