Gaussian 09 GINC-KIMIK2102 CBGUSER 000010671 EM64L-G09RevD.01 17-Apr-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 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10283.inp" -scrdir="/scratch/" chk=000010671.chk nprocshared=8 mem=21GB #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 000010671 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 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 20 21 3 4 15 5 7 6 8 6 9 10 11 16 12 17 13 18 14 19 13 22 14 23 24 25 1.4579 1.0196 1.0195 1.5224 1.5225 1.0962 1.4134 1.386 1.4133 1.3858 1.4467 1.3854 1.3854 1.396 1.0845 1.3961 1.0844 1.3979 1.0848 1.3979 1.085 1.4048 1.0867 1.4048 1.0868 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 20 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 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 20 21 21 3 4 15 4 15 15 5 7 7 6 8 8 6 9 9 5 10 10 11 16 16 12 17 17 13 18 18 14 19 19 13 22 22 14 23 23 11 24 24 12 25 25 109.6048 109.6018 105.7703 112.2334 112.2292 111.4763 101.4154 109.518 109.5119 110.5223 128.2464 121.2243 110.5111 128.2467 121.2352 108.7671 120.6149 130.6172 108.7841 120.6026 130.6125 118.1351 121.3356 120.5287 118.1367 121.344 120.5186 118.33 121.6261 120.0437 118.3366 121.6259 120.0374 120.7805 119.7061 119.5133 120.7769 119.7106 119.5126 120.9125 119.6299 119.4574 120.9092 119.6298 119.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 20 20 20 21 21 21 1 1 4 4 15 15 1 1 3 3 15 15 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 22 22 8 8 23 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 15 3 4 15 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 16 11 16 5 10 5 10 12 17 12 17 4 10 4 10 13 18 13 18 14 19 14 19 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 25 -178.8978 -65.4417 57.8247 65.4379 178.894 -57.8396 119.9608 -59.0703 -0.0051 -179.0362 -115.669 65.2999 -119.9659 59.0731 0.0031 179.0421 115.6715 -65.2895 0.0054 -179.6999 179.1156 -0.5897 179.5271 -0.7617 0.5882 -179.7005 -0.0001 179.7032 -179.1174 0.5858 -179.5365 0.758 -0.5891 179.7053 -0.0033 -179.6668 179.6626 -0.0009 0.2127 -179.9398 -179.4198 0.4278 -0.2035 179.936 179.4264 -0.4341 -0.2354 179.7837 -179.9491 0.0701 0.2355 -179.7837 179.9436 -0.0756 0.1367 179.9763 -179.7133 0.1263 -0.1466 -179.9769 179.7162 -0.1141 -0.127 -179.9669 179.8538 0.014 0.1325 179.963 -179.8484 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5375 LenP2D= 18871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.10D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.00926 0.01161 0.01316 0.01562 0.01744 0.01853 0.01970 0.02064 0.02067 0.02093 0.02096 0.02098 0.02130 0.02202 0.02208 0.02210 0.02215 0.02218 0.02261 0.05322 0.06344 0.07083 0.12904 0.13960 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16128 0.21597 0.22000 0.22005 0.22603 0.22990 0.24446 0.24496 0.25000 0.28124 0.29565 0.33429 0.34533 0.35170 0.35179 0.35191 0.35307 0.35391 0.35404 0.35448 0.35461 0.36967 0.37646 0.40377 0.42699 0.42756 0.43413 0.43722 0.44413 0.45036 0.45821 0.46307 0.47277 0.47289 0.47733 0.49455 RFO step: Lambda=-1.42607581D-07. 1 2 0.00032532 0.00000008 0.00000805 0.00000805 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.79886 1.93540 1.93540 2.89512 2.89512 2.11794 2.69491 2.65278 2.69491 2.65278 2.79151 2.66717 2.66717 2.68165 2.07281 2.68165 2.07281 2.67453 2.07093 2.67453 2.07093 2.67689 2.07065 2.67689 2.07065 2.07093 2.07093 1.99354 1.99354 1.96674 1.95300 1.95301 1.96855 1.78051 1.89940 1.89940 1.92870 2.24902 2.10545 1.92870 2.24903 2.10545 1.89342 2.10286 2.28690 1.89342 2.10287 2.28690 2.07645 2.11547 2.09126 2.07645 2.11547 2.09126 2.07344 2.11143 2.09831 2.07344 2.11143 2.09831 2.10207 2.09208 2.08903 2.10207 2.09208 2.08903 2.10607 2.09033 2.08678 2.10607 2.09033 2.08678 -2.98477 -0.99873 1.14985 0.99864 2.98467 -1.14993 2.09721 -1.04877 0.00680 -3.13918 -1.99874 1.13846 -2.09721 1.04877 -0.00680 3.13918 1.99874 -1.13847 -0.00451 3.13832 3.14105 0.00070 3.14074 -0.00487 -0.00563 3.13195 0.00451 -3.13832 -3.14105 -0.00070 -3.14074 0.00487 0.00562 -3.13195 0.00000 -3.14017 3.14018 0.00000 0.00372 -3.13956 -3.13631 0.00360 -0.00372 3.13956 3.13631 -0.00360 0.00616 -3.13884 -3.13147 0.00672 -0.00616 3.13884 3.13147 -0.00672 -0.00318 3.13956 3.14009 -0.00036 0.00318 -3.13956 -3.14009 0.00036 -0.00178 3.13867 -3.13996 0.00048 0.00177 -3.13867 3.13996 -0.00048 -0.00014 0.00003 0.00003 0.00006 0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00007 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00033 0.00019 0.00019 0.00027 0.00028 -0.00007 0.00002 0.00006 0.00001 0.00005 -0.00013 0.00004 0.00004 0.00007 -0.00003 0.00008 -0.00003 0.00010 0.00001 0.00010 0.00001 0.00007 0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00047 0.00047 -0.00056 -0.00002 -0.00002 0.00019 -0.00011 -0.00003 -0.00003 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00007 -0.00007 0.00001 0.00007 -0.00007 0.00001 -0.00005 -0.00008 0.00013 -0.00005 -0.00007 0.00012 0.00005 0.00013 -0.00018 0.00005 0.00013 -0.00018 0.00001 0.00010 -0.00012 0.00001 0.00010 -0.00012 -0.00003 0.00009 -0.00006 -0.00003 0.00009 -0.00006 0.00025 0.00008 0.00016 -0.00008 -0.00025 -0.00017 0.00011 0.00015 0.00021 0.00025 0.00031 0.00036 -0.00011 -0.00015 -0.00021 -0.00025 -0.00031 -0.00035 -0.00014 0.00002 -0.00018 -0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00014 -0.00001 0.00018 0.00002 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00018 -0.00018 0.00000 0.00001 -0.00016 0.00021 0.00004 -0.00001 0.00016 -0.00021 -0.00004 0.00000 -0.00008 0.00002 -0.00006 0.00000 0.00008 -0.00002 0.00005 0.00000 -0.00003 0.00017 0.00014 0.00000 0.00003 -0.00017 -0.00014 -0.00001 0.00002 0.00007 0.00010 0.00001 -0.00002 -0.00007 -0.00010 -0.00027 -0.00011 -0.00011 0.00005 0.00005 0.00011 -0.00007 -0.00003 -0.00007 -0.00003 -0.00002 0.00002 0.00002 -0.00006 0.00001 -0.00006 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00014 0.00012 0.00012 0.00030 -0.00002 -0.00028 -0.00028 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 0.00002 -0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00006 0.00008 -0.00002 -0.00006 0.00008 -0.00002 0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 -0.00019 -0.00007 -0.00013 0.00007 0.00019 0.00013 0.00033 0.00029 0.00016 0.00011 0.00059 0.00055 -0.00033 -0.00029 -0.00016 -0.00011 -0.00059 -0.00054 -0.00010 -0.00011 -0.00006 -0.00007 0.00034 0.00007 0.00029 0.00002 0.00010 0.00011 0.00006 0.00007 -0.00034 -0.00007 -0.00029 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00023 -0.00004 0.00022 0.00003 -0.00023 0.00004 -0.00022 -0.00042 -0.00014 -0.00015 0.00013 0.00042 0.00014 0.00015 -0.00013 -0.00010 0.00016 -0.00036 -0.00010 0.00010 -0.00016 0.00036 0.00010 0.00033 0.00006 0.00005 -0.00021 -0.00033 -0.00006 -0.00005 0.00021 -0.00060 0.00008 0.00008 0.00032 0.00033 0.00005 -0.00006 0.00002 -0.00006 0.00002 -0.00015 0.00005 0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00048 0.00049 -0.00063 0.00010 0.00009 0.00048 -0.00013 -0.00031 -0.00032 -0.00002 -0.00018 0.00020 -0.00002 -0.00018 0.00020 0.00009 -0.00016 0.00007 0.00009 -0.00016 0.00008 -0.00008 -0.00011 0.00019 -0.00008 -0.00011 0.00019 0.00003 0.00019 -0.00022 0.00003 0.00019 -0.00022 -0.00004 0.00018 -0.00014 -0.00004 0.00018 -0.00013 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00004 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00044 0.00044 0.00036 0.00036 0.00091 0.00090 -0.00045 -0.00044 -0.00036 -0.00036 -0.00090 -0.00090 -0.00024 -0.00010 -0.00024 -0.00009 0.00031 0.00001 0.00031 0.00001 0.00024 0.00010 0.00024 0.00009 -0.00031 -0.00002 -0.00030 -0.00001 0.00000 0.00016 -0.00017 0.00000 -0.00001 0.00007 0.00017 0.00026 0.00001 -0.00008 -0.00017 -0.00026 -0.00042 -0.00022 -0.00012 0.00007 0.00042 0.00022 0.00012 -0.00008 -0.00010 0.00013 -0.00019 0.00005 0.00010 -0.00013 0.00019 -0.00004 0.00032 0.00008 0.00012 -0.00012 -0.00032 -0.00008 -0.00012 0.00011 2.79826 1.93548 1.93548 2.89544 2.89544 2.11799 2.69485 2.65280 2.69485 2.65280 2.79136 2.66722 2.66722 2.68167 2.07279 2.68167 2.07279 2.67458 2.07094 2.67458 2.07094 2.67691 2.07068 2.67691 2.07068 2.07094 2.07094 1.99402 1.99402 1.96611 1.95310 1.95311 1.96903 1.78038 1.89909 1.89909 1.92868 2.24884 2.10565 1.92868 2.24884 2.10565 1.89350 2.10270 2.28698 1.89350 2.10270 2.28698 2.07637 2.11536 2.09145 2.07637 2.11536 2.09145 2.07348 2.11162 2.09809 2.07348 2.11162 2.09809 2.10203 2.09226 2.08889 2.10203 2.09226 2.08889 2.10613 2.09038 2.08668 2.10612 2.09038 2.08668 -2.98473 -0.99874 1.14986 0.99864 2.98463 -1.14995 2.09766 -1.04833 0.00717 -3.13882 -1.99783 1.13936 -2.09765 1.04833 -0.00717 3.13882 1.99783 -1.13937 -0.00476 3.13822 3.14081 0.00061 3.14105 -0.00485 -0.00532 3.13196 0.00475 -3.13822 -3.14081 -0.00061 -3.14105 0.00485 0.00532 -3.13196 0.00000 -3.14001 3.14001 0.00000 0.00371 -3.13948 -3.13614 0.00385 -0.00371 3.13948 3.13614 -0.00385 0.00575 -3.13905 -3.13159 0.00679 -0.00575 3.13905 3.13159 -0.00679 -0.00328 3.13970 3.13990 -0.00031 0.00328 -3.13970 -3.13990 0.00031 -0.00146 3.13876 -3.13985 0.00037 0.00146 -3.13876 3.13985 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000021 0.001448 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.935219e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 20 21 3 4 15 5 7 6 8 6 9 10 11 16 12 17 13 18 14 19 13 22 14 23 24 25 1.4811 1.0242 1.0242 1.532 1.532 1.1208 1.4261 1.4038 1.4261 1.4038 1.4772 1.4114 1.4114 1.4191 1.0969 1.4191 1.0969 1.4153 1.0959 1.4153 1.0959 1.4165 1.0957 1.4165 1.0957 1.0959 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 20 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 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 20 21 21 3 4 15 4 15 15 5 7 7 6 8 8 6 9 9 5 10 10 11 16 16 12 17 17 13 18 18 14 19 19 13 22 22 14 23 23 11 24 24 12 25 25 114.2214 114.2213 112.6858 111.8989 111.8993 112.7896 102.0159 108.8275 108.8278 110.5064 128.8596 120.6335 110.5065 128.8597 120.6333 108.4848 120.4852 131.03 108.4848 120.4853 131.0298 118.9717 121.2078 119.8202 118.9717 121.2074 119.8204 118.7995 120.9762 120.2242 118.7995 120.9762 120.2243 120.4397 119.8674 119.6926 120.4398 119.8675 119.6925 120.6692 119.7672 119.5636 120.6691 119.7673 119.5635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 20 20 20 21 21 21 1 1 4 4 15 15 1 1 3 3 15 15 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 22 22 8 8 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 15 3 4 15 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 16 11 16 5 10 5 10 12 17 12 17 4 10 4 10 13 18 13 18 14 19 14 19 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 -171.0148 -57.2233 65.8813 57.2177 171.0092 -65.8862 120.1614 -60.09 0.3897 -179.8618 -114.5194 65.2292 -120.1612 60.09 -0.3897 179.8615 114.5192 -65.2296 -0.2586 179.8124 179.969 0.04 179.9514 -0.2789 -0.3223 179.4473 0.2585 -179.8126 -179.9688 -0.04 -179.9512 0.279 0.3222 -179.4475 0.0001 -179.9187 179.9189 0.0002 0.2133 -179.8833 -179.6974 0.206 -0.2133 179.8834 179.6973 -0.206 0.3532 -179.8421 -179.4197 0.3849 -0.3531 179.8422 179.4199 -0.3848 -0.1821 179.8836 179.9137 -0.0205 0.1821 -179.8837 -179.9138 0.0204 -0.1017 179.8327 -179.9067 0.0277 0.1017 -179.8327 179.9067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457864 0.000000 2.474394 1.522391 0.000000 2.474405 1.522477 2.356500 0.000000 3.458268 2.413275 1.413359 2.325332 0.000000 3.458152 2.413150 2.325119 1.413317 1.446700 0.000000 3.176919 2.617496 1.386044 3.721870 2.439206 3.643336 0.000000 3.176810 2.617403 3.721670 1.385849 3.643375 2.439131 5.062900 0.000000 4.673681 3.726956 2.431274 3.683861 1.385359 2.573254 2.837419 4.950436 0.000000 4.673588 3.726867 3.683729 2.431145 2.573264 1.385424 4.950473 2.837280 3.250400 0.000000 4.459088 3.848289 2.386370 4.680465 2.777119 4.202957 1.396000 6.064570 2.438378 5.320415 0.000000 4.459088 3.848289 4.680369 2.386270 4.203070 2.777196 6.064671 1.396054 5.320445 2.438311 6.879600 0.000000 5.069434 4.276584 2.768570 4.664998 2.389889 3.790254 2.435091 6.018004 1.397950 4.625878 1.404847 6.567247 0.000000 5.069446 4.276574 4.664909 2.768483 3.790329 2.390010 6.018096 2.435083 4.625885 1.397931 6.567245 1.404834 5.982200 0.000000 2.120651 1.096185 2.152769 2.152766 3.112616 3.112458 2.976000 2.975782 4.356909 4.356748 4.248756 4.248594 4.801856 4.801702 0.000000 3.143552 2.905005 2.158856 4.271496 3.428524 4.482638 1.084489 5.510195 3.921901 5.841102 2.159401 6.657517 3.419198 6.795367 3.044107 0.000000 3.143539 2.904991 4.271363 2.158716 4.482711 3.428423 5.510269 1.084428 5.841094 3.921700 6.657482 2.159293 6.795317 3.419073 3.043953 5.764800 0.000000 5.538614 4.574019 3.424931 4.222598 2.161535 2.901281 3.922159 5.337467 1.084835 3.096943 3.418885 5.431143 2.156312 4.487230 5.216072 5.006617 6.323599 0.000000 5.538719 4.574102 4.222619 3.424999 2.901340 2.161739 5.337607 3.922197 3.096939 1.085011 5.431185 3.418953 4.487252 2.156373 5.216084 6.323748 5.006592 2.588600 0.000000 1.019558 2.040175 3.355613 2.725536 4.242894 3.955868 4.130928 2.971804 5.535784 5.035749 5.443825 4.295230 6.029666 5.160418 2.401095 4.020384 2.605760 6.341088 6.000133 0.000000 1.019499 2.040096 2.725457 3.355572 3.955866 4.242674 2.971813 4.130772 5.035749 5.535606 4.295153 5.443764 5.160318 6.029597 2.401114 2.605700 4.020360 5.999928 6.341093 1.626000 0.000000 5.226434 4.756460 3.374985 5.712421 3.863677 5.288475 2.152507 7.090044 3.415868 6.400488 1.086705 7.949356 2.158393 7.653821 5.064513 2.485426 7.624938 4.305983 6.471098 6.208942 4.888139 0.000000 5.226520 4.756555 5.712423 3.374982 5.288687 3.863853 7.090244 2.152685 6.400612 3.415900 7.949456 1.086803 7.653922 2.158455 5.064424 7.625062 2.485406 6.471150 4.306116 4.888278 6.208978 9.013900 0.000000 6.128923 5.362608 3.855276 5.690518 3.377215 4.707526 3.412651 7.020271 2.153545 5.366748 2.157893 7.469995 1.086827 6.756781 5.871267 4.307862 7.836670 2.478414 5.038531 7.099022 6.189266 2.474663 8.551958 0.000000 6.129010 5.362669 5.690483 3.855264 4.707615 3.377388 7.020405 3.412754 5.366746 2.153588 7.470020 2.157978 6.756789 1.086901 5.871187 7.836777 4.307836 5.038513 2.478414 6.189448 7.099027 8.551886 2.474776 7.434200 0.000000 1.3957123 0.5833697 0.4212204 -9.90222 -9.90062 -9.90059 -9.90041 -9.90040 -9.90010 -9.90010 -9.89873 -9.89872 -0.83691 -0.79539 -0.77387 -0.72169 -0.69386 -0.67744 -0.64798 -0.61089 -0.57389 -0.52905 -0.52520 -0.52114 -0.46837 -0.45359 -0.43038 -0.42605 -0.42199 -0.40407 -0.39327 -0.37933 -0.37821 -0.35834 -0.35348 -0.33965 -0.31777 -0.31243 -0.30739 -0.29290 -0.28793 -0.25606 -0.22608 -0.22432 -0.19338 -0.18430 -0.05851 -0.04303 -0.02192 0.00713 0.06112 0.08793 0.08949 0.10446 0.11392 0.12515 0.13423 0.13494 0.14379 0.14970 0.16178 0.16383 0.17618 0.19433 0.19502 0.22112 0.22184 0.22361 0.23243 0.24851 0.26135 0.26856 0.27147 0.28525 0.28993 0.29587 0.31084 0.31797 0.32037 0.33355 0.33360 0.34176 0.35587 0.37186 0.37330 0.37513 0.37907 0.38732 0.38876 0.40157 0.40927 0.41629 0.41896 0.43272 0.43875 0.44873 0.45752 0.45851 0.47980 0.48166 0.49376 0.50751 0.52347 0.52429 0.54086 0.55631 0.56415 0.59966 0.60606 0.62297 0.63853 0.65209 0.67528 0.68467 0.69330 0.71561 0.73467 0.78742 0.81075 0.82951 0.83757 0.89732 0.91422 0.92203 0.95079 0.95578 0.97390 0.99011 0.99843 1.00482 1.01517 1.02593 1.03158 1.13290 1.16177 1.16233 1.18803 1.20597 1.21598 1.26435 1.26557 1.34582 1.35860 1.45355 1.48466 1.49826 22.28038 22.45653 22.53224 22.58127 22.60192 22.62651 22.66452 22.68149 22.72514 22.72693 22.75558 22.81185 22.84420 31.48535 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 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 -13.97841 -9.93263 -9.90322 -9.90302 -9.90223 -9.90222 -9.90062 -9.90059 -9.90041 -9.90040 -9.90010 -9.90010 -9.89873 -9.89872 -0.83691 -0.79539 -0.77387 -0.72169 -0.69386 -0.67744 -0.64798 -0.61089 -0.57389 -0.52905 -0.52520 -0.52114 -0.46837 -0.45359 -0.43038 -0.42605 -0.42199 -0.40407 -0.39327 -0.37933 -0.37821 -0.35834 -0.35348 -0.33965 -0.31777 -0.31243 -0.30739 -0.29290 -0.28793 -0.25606 -0.22608 -0.22432 -0.19338 -0.18430 -0.05851 -0.04303 -0.02192 0.00713 0.06112 0.08793 0.08949 0.10446 0.11392 0.12515 0.13423 0.13494 0.14379 0.14970 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0.05103 0.20940 -0.75526 -0.09548 -0.31050 -0.13874 0.92882 -0.07561 0.60013 -0.89983 2.14061 0.40935 1.84111 0.28502 -1.15952 -1.60337 1.20213 -1.73813 -0.95582 -0.67977 -1.70703 2.06925 0.36191 -0.07577 0.00422 -0.05496 0.06179 0.02232 -0.11518 0.00587 0.03771 -0.07270 -0.06295 0.01541 -0.00164 0.04326 0.01482 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15944 0.83090 0.84801 0.80964 0.94855 0.96609 1.13614 0.17296 0.23816 0.44448 1.17425 0.81397 0.72548 0.67220 0.88922 0.86831 0.88220 0.25223 0.12656 0.15970 1.17435 0.81369 0.75841 0.37831 0.92887 0.90727 0.76979 -0.11308 -0.21434 0.18773 1.17435 0.81369 0.75842 0.37811 0.92892 0.90728 0.76983 -0.11310 -0.21435 0.18772 1.17430 0.81366 0.75777 0.42264 0.92602 0.93347 0.78208 -0.05110 -0.11628 0.21165 1.17430 0.81366 0.75777 0.42270 0.92602 0.93346 0.78208 -0.05107 -0.11625 0.21167 1.17431 0.81400 0.75023 0.54077 0.93497 0.94051 0.77450 0.04468 0.22442 0.24420 1.17431 0.81400 0.75023 0.54073 0.93503 0.94053 0.77454 0.04461 0.22451 0.24418 1.17431 0.81399 0.75077 0.52828 0.92891 0.94551 0.77229 0.07100 0.18027 0.24001 1.17431 0.81399 0.75076 0.52836 0.92890 0.94544 0.77226 0.07099 0.18023 0.24001 1.17438 0.81412 0.75578 0.50963 0.94292 0.91476 0.76425 0.15476 -0.02274 0.24018 1.17438 0.81412 0.75578 0.50970 0.94288 0.91476 0.76424 0.15477 -0.02274 0.24018 1.17439 0.81411 0.75553 0.51401 0.93030 0.92772 0.76163 0.04967 0.07208 0.24144 1.17439 0.81411 0.75553 0.51401 0.93029 0.92771 0.76164 0.04966 0.07207 0.24145 0.51858 0.24392 0.52249 0.23409 0.52251 0.23401 0.52130 0.23281 0.52123 0.23300 0.51067 0.21612 0.51069 0.21610 0.52040 0.24975 0.52036 0.24984 0.52039 0.24936 0.52036 0.24941 0.0003 1.0879 -1.2837 1.6827 -70.7887 -65.1259 -89.8395 -0.0007 0.0004 -4.6206 4.4627 10.1255 -14.5881 -0.0007 0.0004 -4.6206 0.0032 13.6106 -5.6928 0.0002 -0.2108 1.7510 0.0002 -4.6888 -0.7691 -0.0005 -2138.9761 -838.6045 -145.5263 -0.0042 0.0023 -0.0027 -4.0678 0.0018 -6.2377 -502.0274 -477.6725 -217.6457 -10.7820 0.0017 -0.0017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481090 0.000000 2.496669 1.532033 0.000000 2.496671 1.532030 2.381492 0.000000 3.492026 2.431371 1.426084 2.356196 0.000000 3.492027 2.431370 2.356196 1.426084 1.477203 0.000000 3.221439 2.648860 1.403790 3.765451 2.458553 3.690110 0.000000 3.221445 2.648858 3.765453 1.403792 3.690110 2.458552 5.126198 0.000000 4.729763 3.768959 2.463332 3.741517 1.411404 2.628974 2.857418 5.023576 0.000000 4.729765 3.768958 3.741517 2.463334 2.628973 1.411404 5.023576 2.857418 3.330242 0.000000 4.525566 3.904302 2.431915 4.750492 2.817854 4.274328 1.419068 6.153009 2.460679 5.416844 0.000000 4.525569 3.904299 4.750492 2.431916 4.274326 2.817852 6.153007 1.419066 5.416843 2.460679 6.992660 0.000000 5.138758 4.334398 2.816719 4.738443 2.433057 3.863371 2.461139 6.108145 1.415299 4.722936 1.416548 6.681156 0.000000 5.138761 4.334397 4.738443 2.816721 3.863370 2.433056 6.108144 2.461139 4.722936 1.415299 6.681157 1.416549 6.096570 0.000000 2.176169 1.120767 2.170599 2.170600 3.132631 3.132632 3.007700 3.007707 4.395459 4.395462 4.301548 4.301553 4.855206 4.855211 0.000000 3.196137 2.944404 2.183907 4.322442 3.459991 4.538966 1.096884 5.581523 3.954210 5.923934 2.182886 6.754272 3.451916 6.894595 3.082757 0.000000 3.196139 2.944399 4.322441 2.183905 4.538964 3.459988 5.581519 1.096884 5.923932 3.954210 6.754270 2.182888 6.894593 3.451917 3.082761 5.842581 0.000000 5.598556 4.618107 3.462177 4.278458 2.187508 2.950335 3.953292 5.406406 1.095888 3.168074 3.452837 5.520403 2.183015 4.576116 5.255763 5.050054 6.403471 0.000000 5.598555 4.618105 4.278456 3.462178 2.950332 2.187508 5.406404 3.953292 3.168072 1.095888 5.520402 3.452838 4.576114 2.183016 5.255765 6.403471 5.050054 2.653176 0.000000 1.024169 2.118301 3.410262 2.751292 4.281019 3.976002 4.217180 3.007460 5.591903 5.058809 5.537907 4.329714 6.109689 5.189806 2.570094 4.132746 2.668030 6.389624 6.025263 0.000000 1.024169 2.118299 2.751247 3.410255 3.975953 4.280987 3.007403 4.217196 5.058747 5.591872 4.329649 5.537912 5.189737 6.109675 2.570121 2.667991 4.132779 6.025203 6.389582 1.704974 0.000000 5.297796 4.818301 3.426305 5.788883 3.913554 5.368472 2.182454 7.185180 3.448837 6.506885 1.095743 8.070165 2.178299 7.776878 5.122394 2.510208 7.727484 4.351438 6.571936 6.312492 4.925490 0.000000 5.297801 4.818300 5.788883 3.426306 5.368470 3.913552 7.185179 2.182453 6.506884 3.448836 8.070165 1.095743 7.776878 2.178299 5.122401 7.727487 2.510212 6.571937 4.351438 4.925555 6.312507 9.142001 0.000000 6.207485 5.429322 3.912544 5.772296 3.428391 4.788117 3.449631 7.118269 2.178103 5.470923 2.177026 7.591142 1.095891 6.878210 5.932579 4.349932 7.944165 2.511042 5.135317 7.184107 6.222218 2.500022 8.682841 0.000000 6.207487 5.429321 5.772297 3.912547 4.788116 3.428391 7.118270 3.449630 5.470924 2.178104 7.591144 2.177026 6.878212 1.095891 5.932584 7.944168 4.349933 5.135321 2.511045 6.222289 7.184091 8.682842 2.500019 7.563074 0.000000 1.3693349 0.5639204 0.4093346 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5365 LenP2D= 18770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.757764498518 -555.835247992967 -0.077483494450 -555.964859568695 -0.129611575727 -555.968221355311 -0.003361786617 -555.970687592457 -0.002466237146 -555.970888506326 -0.000200913868 -555.970904976563 -0.000016470237 -555.970775382004 0.000129594559 -555.970775274688 0.000000107316 -555.970775601477 -0.000000326788 -555.970775681803 -0.000000080326 -555.970775689365 -0.000000007563 -555.970775689606 -0.000000000241 -555.970775689660 -0.000000000054 -555.970775689668 -0.000000000008 -555.970775690 15 5.538973526252e+02 -2.909365669043e+03 9.907583226358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22121624e-04 4.28001401e-01 -5.05053413e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000029812 0.012592295 0.007867851 -0.000040841 -0.018904822 -0.001620645 -0.007988709 0.007588670 -0.000498875 0.008226151 0.007610963 -0.000515415 0.000351549 0.006719207 -0.001556520 -0.000451494 0.006580070 -0.001524918 -0.001698217 0.007267748 -0.001721365 0.001503141 0.007230137 -0.001717597 0.004292179 -0.011812652 0.001504975 -0.004196971 -0.011918955 0.001499579 0.013836772 -0.005027097 0.001024726 -0.013880684 -0.004998616 0.001020310 0.009197163 -0.004168961 0.000648339 -0.009237817 -0.004191533 0.000669078 0.000004337 0.003228853 -0.014834839 0.003142114 0.007505799 -0.001067356 -0.003143052 0.007550024 -0.001069833 -0.002775471 -0.006868458 0.000890349 0.002745577 -0.006753795 0.000879017 -0.012088998 0.004068677 0.004423038 0.012129825 0.004103540 0.004422975 0.006390162 0.000562714 0.000074239 -0.006320704 0.000557435 0.000072598 0.004552365 -0.004280178 0.000569926 -0.004518563 -0.004241066 0.000560365 0.018904822 0.006327536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.978872553676 -555.978893993250 -0.000021439574 -555.978892797703 0.000001195546 -555.978895547230 -0.000002749526 -555.978895551114 -0.000000003885 -555.978895575669 -0.000000024555 -555.978895575744 -0.000000000075 -555.978895575780 -0.000000000035 -555.978895575781 -0.000000000001 -555.978895576 9 5.530612846962e+02 -2.887496091888e+03 9.803574738500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 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 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 -13.975241 -9.939989 -9.910507 -9.910350 -9.907936 -9.907922 -9.906153 -9.906140 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-0.66501 0.80487 -1.63373 2.05119 0.78124 -0.07371 -0.00337 -0.05578 0.05701 0.01851 0.10862 0.01034 0.03184 0.08671 -0.06632 -0.00567 -0.00359 0.04361 0.01577 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15931 0.83118 0.82953 0.78350 0.94704 0.99178 1.13414 0.18770 0.29815 0.45275 1.17432 0.81401 0.72380 0.68340 0.87971 0.85238 0.87485 0.21347 0.10984 0.15258 1.17438 0.81373 0.75740 0.40506 0.92077 0.90069 0.76573 -0.11724 -0.19027 0.18925 1.17438 0.81373 0.75740 0.40506 0.92077 0.90069 0.76573 -0.11724 -0.19028 0.18925 1.17436 0.81372 0.75440 0.46823 0.91015 0.92266 0.77583 -0.05568 -0.12227 0.21641 1.17436 0.81372 0.75440 0.46823 0.91014 0.92266 0.77583 -0.05567 -0.12227 0.21641 1.17436 0.81404 0.74898 0.56061 0.92243 0.92982 0.77077 0.04207 0.21646 0.24940 1.17436 0.81404 0.74898 0.56061 0.92243 0.92982 0.77077 0.04208 0.21646 0.24940 1.17436 0.81403 0.74998 0.54827 0.91651 0.93453 0.76739 0.06673 0.17557 0.24556 1.17436 0.81403 0.74998 0.54827 0.91651 0.93453 0.76739 0.06673 0.17557 0.24556 1.17442 0.81415 0.75541 0.52367 0.93482 0.90534 0.76031 0.14776 -0.01657 0.24351 1.17442 0.81415 0.75541 0.52367 0.93482 0.90534 0.76031 0.14776 -0.01657 0.24351 1.17442 0.81414 0.75541 0.52483 0.92157 0.92093 0.75874 0.04932 0.06881 0.24435 1.17442 0.81414 0.75541 0.52483 0.92157 0.92093 0.75874 0.04932 0.06882 0.24435 0.50868 0.26717 0.51691 0.24681 0.51691 0.24682 0.51620 0.24509 0.51620 0.24509 0.50166 0.21487 0.50166 0.21486 0.51606 0.25895 0.51606 0.25896 0.51605 0.25824 0.51605 0.25824 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.615078 -0.478349 0.380503 0.380516 0.142183 0.142189 -0.428925 -0.428925 -0.392936 -0.392936 -0.242814 -0.242813 -0.232528 -0.232528 0.224148 0.236273 0.236272 0.238708 0.238708 0.283473 0.283475 0.224985 0.224985 0.225708 0.225708 0.00000 2.27655426e-05 4.04961821e-01 -3.57245891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.0293 -0.9080 1.3726 -70.0998 -65.7166 -89.7104 0.0001 0.0002 -3.4472 5.0758 9.4590 -14.5348 0.0001 0.0002 -3.4472 0.0012 10.2914 -3.3807 0.0004 -0.1527 1.9950 0.0007 -2.3136 4.5944 0.0004 -2196.4748 -865.8272 -149.3748 -0.0023 -0.0002 -0.0039 13.3101 0.0000 0.1945 -512.5538 -495.6022 -214.6264 -10.8324 0.0009 -0.0006 0 -555.9788956 6.09E-9 5.465E-5 3.7737069,7.0325341,-10.806241,0.0000567,0.0001128,-2.5629037 C01 [X(C13H11N1)] 0.0000228 0.4049618 -0.3572459 @ -0.000000227 -0.000240616 -0.000106444 0.000001626 0.000250285 0.000132571 0.000062351 -0.000112859 -0.000004498 -0.000065102 -0.000114051 -0.000004263 -0.000085904 0.000040238 -0.000009149 0.000086629 0.000040326 -0.000009057 0.000016557 0.000034270 0.000023315 -0.000014505 0.000035275 0.000023061 -0.000009781 0.000004656 -0.000000510 0.000009767 0.000004627 -0.000000419 0.000002046 0.000010645 -0.000025908 -0.000002854 0.000009737 -0.000025709 -0.000000550 -0.000008034 0.000020617 0.000000335 -0.000007655 0.000020401 -0.000000240 -0.000038081 -0.000038408 -0.000016911 0.000003615 0.000000584 0.000016482 0.000003431 0.000000611 0.000020110 -0.000011837 -0.000005420 -0.000020239 -0.000011804 -0.000005476 0.000008284 0.000069238 0.000009677 -0.000008134 0.000069399 0.000009739 0.000011346 -0.000016750 0.000000707 -0.000011211 -0.000016645 0.000000717 0.000009052 0.000001340 -0.000003391 -0.000008926 0.000001250 -0.000003350 170.14579999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000010671 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29637.inp" -scrdir="/scratch/" chk=000010671-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 000010671 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 14 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 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 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 (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| 0.000267 0.000057 0.004660 0.001560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.217810e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.0984206884 162 380 162 48 48 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 25 25 25 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481090 0.000000 2.496669 1.532033 0.000000 2.496671 1.532030 2.381492 0.000000 3.492026 2.431371 1.426083 2.356197 0.000000 3.492028 2.431371 2.356197 1.426085 1.477203 0.000000 3.221440 2.648860 1.403790 3.765451 2.458552 3.690110 0.000000 3.221444 2.648859 3.765453 1.403792 3.690110 2.458552 5.126198 0.000000 4.729764 3.768959 2.463332 3.741518 1.411404 2.628974 2.857417 5.023576 0.000000 4.729765 3.768958 3.741518 2.463334 2.628974 1.411404 5.023576 2.857418 3.330242 0.000000 4.525566 3.904301 2.431915 4.750492 2.817853 4.274328 1.419068 6.153009 2.460679 5.416844 0.000000 4.525569 3.904299 4.750492 2.431916 4.274326 2.817852 6.153007 1.419066 5.416843 2.460679 6.992660 0.000000 5.138758 4.334398 2.816719 4.738444 2.433057 3.863371 2.461139 6.108145 1.415300 4.722936 1.416548 6.681156 0.000000 5.138760 4.334397 4.738443 2.816721 3.863370 2.433056 6.108144 2.461139 4.722936 1.415299 6.681157 1.416549 6.096570 0.000000 2.176170 1.120768 2.170599 2.170600 3.132631 3.132633 3.007701 3.007708 4.395459 4.395463 4.301547 4.301552 4.855206 4.855211 0.000000 3.196138 2.944405 2.183907 4.322443 3.459990 4.538967 1.096884 5.581524 3.954210 5.923934 2.182886 6.754272 3.451915 6.894596 3.082757 0.000000 3.196139 2.944400 4.322442 2.183905 4.538964 3.459989 5.581520 1.096884 5.923932 3.954210 6.754271 2.182887 6.894593 3.451917 3.082762 5.842582 0.000000 5.598556 4.618107 3.462177 4.278458 2.187508 2.950335 3.953291 5.406407 1.095888 3.168074 3.452837 5.520403 2.183015 4.576116 5.255763 5.050053 6.403471 0.000000 5.598555 4.618106 4.278456 3.462179 2.950333 2.187507 5.406405 3.953292 3.168073 1.095888 5.520402 3.452838 4.576114 2.183016 5.255766 6.403471 5.050054 2.653176 0.000000 1.024169 2.118301 3.410262 2.751292 4.281019 3.976003 4.217181 3.007460 5.591903 5.058809 5.537907 4.329713 6.109689 5.189805 2.570095 4.132746 2.668030 6.389623 6.025263 0.000000 1.024169 2.118299 2.751246 3.410255 3.975952 4.280988 3.007403 4.217196 5.058747 5.591873 4.329648 5.537912 5.189737 6.109675 2.570122 2.667991 4.132780 6.025202 6.389582 1.704974 0.000000 5.297795 4.818301 3.426304 5.788883 3.913553 5.368471 2.182453 7.185180 3.448837 6.506885 1.095743 8.070164 2.178299 7.776878 5.122394 2.510207 7.727484 4.351437 6.571936 6.312491 4.925489 0.000000 5.297801 4.818300 5.788884 3.426306 5.368471 3.913552 7.185180 2.182453 6.506885 3.448836 8.070165 1.095744 7.776878 2.178299 5.122402 7.727488 2.510212 6.571937 4.351438 4.925556 6.312507 9.142001 0.000000 6.207485 5.429322 3.912544 5.772297 3.428391 4.788116 3.449630 7.118270 2.178102 5.470922 2.177026 7.591142 1.095890 6.878210 5.932579 4.349932 7.944165 2.511041 5.135317 7.184107 6.222218 2.500022 8.682840 0.000000 6.207487 5.429321 5.772297 3.912547 4.788117 3.428391 7.118270 3.449630 5.470924 2.178104 7.591144 2.177026 6.878212 1.095891 5.932584 7.944168 4.349932 5.135321 2.511045 6.222289 7.184091 8.682842 2.500019 7.563074 0.000000 C13H11N 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/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/rA:25NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s7;s8;s9;s10;s1;s1;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3693348 0.5639204 0.4093346 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= 5671 NPrTT= 29247 LenC2= 5365 LenP2D= 18770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.783856858788 -555.853333064325 -0.069476205537 -555.972078283745 -0.118745219420 -555.975086786619 -0.003008502874 -555.978212853873 -0.003126067254 -555.978958141256 -0.000745287383 -555.978966111290 -0.000007970034 -555.978896238235 0.000069873056 -555.978896150919 0.000000087316 -555.978896437769 -0.000000286850 -555.978896509159 -0.000000071391 -555.978896521363 -0.000000012203 -555.978896521633 -0.000000000270 -555.978896521658 -0.000000000025 -555.978896521664 -0.000000000006 -555.978896522 15 5.530612799189e+02 -2.887496048986e+03 9.803574518569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338966. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.02D-15 1.28D-09 XBig12= 5.45D+02 1.85D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.02D-15 1.28D-09 XBig12= 6.66D+01 2.38D+00. 75 vectors produced by pass 2 Test12= 7.02D-15 1.28D-09 XBig12= 3.99D-01 9.79D-02. 75 vectors produced by pass 3 Test12= 7.02D-15 1.28D-09 XBig12= 1.60D-04 1.40D-03. 56 vectors produced by pass 4 Test12= 7.02D-15 1.28D-09 XBig12= 1.95D-08 1.48D-05. 10 vectors produced by pass 5 Test12= 7.02D-15 1.28D-09 XBig12= 2.14D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 7.02D-15 1.28D-09 XBig12= 1.14D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.809 0.000 151.243 0.000 -7.479 64.606 417.990 0.000 319.196 0.000 -25.893 102.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088S 2017-04-17T00:25:24.000+02:00 -13.97524 -9.93999 -9.91051 -9.91035 -9.90794 -9.90792 -9.90615 -9.90614 -9.90575 -9.90574 -9.90547 -9.90547 -9.90495 -9.90494 -0.82262 -0.78123 -0.76577 -0.71571 -0.68643 -0.67220 -0.64563 -0.60770 -0.57038 -0.52668 -0.52071 -0.51844 -0.46329 -0.45252 -0.42525 -0.42334 -0.41923 -0.40303 -0.39127 -0.37623 -0.37495 -0.35762 -0.35516 -0.33275 -0.31362 -0.31206 -0.30936 -0.29250 -0.28915 -0.25275 -0.22412 -0.22220 -0.19380 -0.17541 -0.06197 -0.04565 -0.02644 0.00093 0.06265 0.08101 0.08819 0.10082 0.11334 0.12262 0.12856 0.13201 0.13675 0.13984 0.15650 0.15715 0.16961 0.18681 0.19111 0.21134 0.21594 0.21731 0.22818 0.24181 0.25787 0.26814 0.26894 0.27885 0.28859 0.29068 0.30838 0.31133 0.32211 0.33100 0.33221 0.34209 0.35080 0.36336 0.36735 0.37223 0.37464 0.38120 0.38407 0.39659 0.39877 0.41465 0.41628 0.42033 0.43026 0.43808 0.44944 0.44952 0.47416 0.47872 0.49402 0.49958 0.50909 0.51629 0.53672 0.55128 0.55924 0.59329 0.59468 0.60570 0.61438 0.64311 0.64913 0.66976 0.68387 0.70744 0.72015 0.75761 0.79231 0.82450 0.83316 0.89358 0.90502 0.92124 0.93810 0.94980 0.97411 0.98975 0.99099 0.99951 1.00093 1.01837 1.03534 1.12592 1.15552 1.16197 1.18615 1.20589 1.21253 1.25405 1.25886 1.32013 1.35012 1.43463 1.47110 1.47731 22.27601 22.45197 22.52586 22.57548 22.59470 22.61653 22.65825 22.66843 22.71210 22.71375 22.73762 22.79076 22.81645 31.47761 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.615081 -0.478359 0.380503 0.380515 0.142194 0.142201 -0.428932 -0.428934 -0.392939 -0.392939 -0.242813 -0.242811 -0.232526 -0.232527 0.224147 0.236275 0.236275 0.238710 0.238709 0.283474 0.283476 0.224985 0.224984 0.225708 0.225708 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 N C C C C C C C C C C C C C -0.048132 -0.254213 0.380503 0.380515 0.142194 0.142201 -0.192657 -0.192659 -0.154229 -0.154230 -0.017828 -0.017827 -0.006818 -0.006819 0.00000 2.53026796e-05 4.08276800e-01 -3.53467372e-01 2.17809069e+02 -1.10228453e-04 1.51242934e+02 4.64010143e-05 -7.47935357e+00 6.46056430e+01 -14.2798 -9.2757 -0.0003 0.0003 0.0003 2.2293 35.7074 72.7087 122.2243 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 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 35.2413 72.7079 122.2237 129.9572 205.2429 213.8254 311.5668 361.6751 407.8107 421.7073 446.1261 504.5760 507.7594 550.6385 562.4556 579.4033 618.2617 656.5801 721.9513 746.2236 747.4382 764.3081 786.7997 804.9185 838.7780 876.7188 882.4668 945.2178 945.6376 983.3040 985.1943 996.4353 1020.9631 1027.5520 1050.7115 1097.9012 1107.6947 1121.1141 1169.0556 1170.8803 1185.8448 1196.8218 1243.2964 1243.8528 1285.2824 1304.0596 1316.6698 1381.0106 1403.5940 1440.2161 1445.1909 1469.1527 1485.6623 1594.1067 1595.1025 1620.5598 1620.8408 1631.1849 2837.7668 3115.5173 3116.1076 3125.0656 3126.8354 3139.9714 3141.3289 3160.1670 3160.9621 3462.7000 3595.8289 1.0457 3.7998 4.5360 3.7068 4.3601 3.7332 3.7592 3.8889 6.0150 3.1076 3.0233 1.7081 4.9868 2.7429 3.5813 3.8132 6.8650 4.0998 4.9127 1.7374 1.6721 2.7281 2.1309 3.2509 2.8188 1.4870 1.6083 1.4319 1.4466 1.3326 1.3209 6.5646 2.3401 2.1187 4.1202 1.6815 1.9364 1.3118 1.1134 1.0777 1.4806 2.0794 1.6039 1.8013 1.5734 1.9363 1.7099 7.4249 3.8041 2.2245 2.7193 2.7038 4.2313 6.4378 7.1327 4.3359 7.3879 1.2156 1.0797 1.0873 1.0874 1.0881 1.0881 1.0939 1.0940 1.1002 1.1001 1.0443 1.0986 0.0008 0.0118 0.0399 0.0369 0.1082 0.1006 0.2150 0.2997 0.5894 0.3256 0.3545 0.2562 0.7575 0.4900 0.6675 0.7542 1.5461 1.0413 1.5086 0.5700 0.5504 0.9390 0.7772 1.2409 1.1685 0.6734 0.7379 0.7537 0.7622 0.7592 0.7554 3.8402 1.4371 1.3180 2.6800 1.1942 1.3999 0.9714 0.8966 0.8705 1.2267 1.7549 1.4608 1.6420 1.5314 1.9400 1.7465 8.3432 4.4156 2.7186 3.3463 3.4385 5.5026 9.6387 10.6925 6.7090 11.4354 1.9057 5.1229 6.2183 6.2211 6.2609 6.2682 6.3544 6.3605 6.4734 6.4764 7.3776 8.3691 37.7366 0.3851 7.7603 0.4355 0.4588 3.0120 1.7324 6.1365 1.7655 0.5676 0.2337 113.5939 0.7195 65.6368 0.0028 0.0534 7.9731 40.0186 0.6680 0.0271 145.8173 43.2826 0.1375 0.8171 1.0733 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