Gaussian 09 GINC-KIMIK2073 CBGUSER 000129832 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 1 1 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18500.inp" -scrdir="/scratch/" chk=000129832.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 000129832 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 3 5 10 6 25 26 4 8 6 9 7 11 7 14 12 15 13 19 16 17 18 20 21 22 13 23 24 1.396 1.3815 1.4644 1.4159 1.0084 1.0121 1.4146 1.4014 1.4003 1.4036 1.3885 1.4921 1.3905 1.0872 1.394 1.0851 1.3968 1.0856 1.0942 1.0862 1.0941 1.0945 1.0962 1.0945 1.3939 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 6 6 25 1 1 4 3 3 6 1 1 7 2 2 4 5 5 6 3 3 12 4 4 13 1 1 1 16 16 17 5 5 5 20 20 21 8 8 13 9 9 12 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 10 10 25 26 26 4 8 8 6 9 9 7 11 11 4 7 7 6 14 14 12 15 15 13 19 19 16 17 18 17 18 18 20 21 22 21 22 22 13 23 23 12 24 24 119.6287 121.441 118.9303 122.177 119.1559 118.667 119.9691 119.7537 120.2772 119.0919 118.7847 122.1235 121.2762 118.685 120.0388 121.5734 117.9938 120.4329 119.6012 120.2204 120.1784 120.03 122.6002 117.3698 120.542 122.6112 116.8468 107.7722 115.0139 107.7564 107.5703 111.0735 107.6901 111.016 111.0428 111.0252 106.3969 110.7798 106.3889 120.1169 119.9831 119.9 120.2493 119.8896 119.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 3 3 10 10 3 3 3 5 5 5 25 25 26 26 1 1 8 8 1 1 4 4 3 3 9 9 3 3 6 6 1 1 11 11 1 1 1 7 7 7 2 2 4 4 3 3 15 15 4 4 19 19 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 3 3 3 3 5 5 5 5 10 10 10 10 10 10 6 6 6 6 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 4 8 4 8 7 11 7 11 16 17 18 16 17 18 4 7 4 7 6 9 6 9 12 15 12 15 2 7 2 7 13 19 13 19 6 14 6 14 20 21 22 20 21 22 5 14 5 14 13 23 13 23 12 24 12 24 9 24 9 24 0.0094 -179.9812 -179.959 0.0504 -0.0094 179.903 179.9598 -0.1278 59.6326 179.5912 -60.3088 -120.336 -0.3774 119.7226 0.0674 -179.9371 179.976 -0.0285 -0.0048 179.9998 179.9857 -0.0096 -179.9952 0.021 0.0143 -179.9696 179.9955 0.0001 -0.0093 179.9953 0.0002 -179.9993 -179.995 0.0055 0.0047 179.9878 -179.9065 0.0765 62.0953 -179.7523 -61.6041 -117.9911 0.1613 118.3095 -179.9956 0.0214 0.0 -179.9831 -0.0094 -179.9945 179.9753 -0.0099 0.0046 179.9972 -179.9959 -0.0033 0.0 -179.9926 179.9851 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5217 LenP2D= 18200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00840 0.00870 0.01464 0.01481 0.01481 0.01596 0.01854 0.01922 0.01935 0.02021 0.02050 0.02084 0.02097 0.02115 0.02149 0.02154 0.02168 0.02174 0.02227 0.06947 0.07409 0.07460 0.07548 0.14163 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16057 0.16128 0.16486 0.21855 0.22274 0.22904 0.24507 0.24573 0.25000 0.25020 0.25048 0.33231 0.34032 0.34243 0.34299 0.34337 0.34352 0.34750 0.35051 0.35240 0.35257 0.35309 0.35344 0.36037 0.37232 0.39048 0.40673 0.42426 0.43108 0.44047 0.45051 0.45620 0.45893 0.46138 0.46222 0.46387 0.47128 0.48296 0.59318 RFO step: Lambda=-1.30564388D-05 EMin= 8.39800777D-03 1 2 3 0.00140333 0.00000116 0.00000000 0.00000078 0.00000010 0.00000010 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 2.67844 2.61709 2.81182 2.57609 1.92335 1.92663 2.72208 2.69312 2.74784 2.69707 2.64843 2.85400 2.68196 2.06448 2.64741 2.06206 2.64137 2.07016 2.08416 2.06971 2.08424 2.08905 2.07938 2.08896 2.68701 2.06815 2.06664 2.10909 2.05809 2.11600 2.13713 2.10509 2.04097 2.09865 2.10274 2.08179 2.07078 2.07410 2.13830 2.09302 2.09900 2.09116 2.12653 2.09744 2.05921 2.13561 2.05512 2.09245 2.10128 2.11105 2.07085 2.11661 2.10286 2.06371 1.92339 1.92401 1.92372 1.89032 1.91099 1.89079 1.95705 1.91236 1.95720 1.87505 1.88340 1.87516 2.10696 2.08326 2.09296 2.08562 2.09964 2.09793 0.00126 -3.14019 -3.14048 0.00126 -0.00105 3.14091 3.14070 -0.00053 1.05291 3.13854 -1.05823 -2.08883 -0.00320 2.08321 -0.00022 3.14157 -3.14154 0.00026 -0.00054 3.14125 3.14092 -0.00048 -3.14134 0.00060 0.00039 -3.14086 3.14143 -0.00036 -0.00036 3.14103 0.00020 -3.14145 -3.14119 0.00035 0.00011 -3.14138 3.14134 -0.00015 1.06328 -3.13953 -1.05892 -2.07795 0.00242 2.08303 -3.14120 0.00029 0.00059 -3.14111 -0.00001 -3.14155 3.14125 -0.00029 0.00018 -3.14157 -3.14136 0.00008 -0.00028 3.14147 3.14126 -0.00018 -0.00019 -0.00058 0.00011 0.00079 -0.00012 -0.00006 -0.00083 0.00007 0.00018 0.00010 -0.00002 -0.00006 -0.00088 -0.00006 -0.00014 -0.00016 -0.00007 -0.00029 -0.00015 -0.00025 -0.00017 -0.00014 -0.00026 -0.00013 -0.00039 -0.00013 -0.00011 -0.00014 0.00068 -0.00054 0.00018 0.00006 -0.00024 -0.00003 0.00002 0.00001 0.00011 -0.00004 -0.00007 0.00028 -0.00034 0.00006 0.00027 -0.00027 0.00000 -0.00022 0.00020 0.00002 0.00009 -0.00001 -0.00008 0.00008 0.00009 -0.00017 -0.00009 0.00010 -0.00009 -0.00003 0.00016 -0.00005 -0.00009 0.00031 -0.00009 -0.00010 0.00006 -0.00010 -0.00008 0.00016 -0.00008 -0.00007 0.00017 -0.00010 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00001 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 0.00008 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00008 0.00005 -0.00001 0.00003 0.00002 0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00017 -0.00022 -0.00002 -0.00006 0.00009 -0.00006 0.00010 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00013 0.00012 -0.00003 -0.00004 0.00006 -0.00004 0.00001 0.00003 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00003 0.00009 -0.00015 0.00009 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00008 0.00005 -0.00002 -0.00008 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 -0.00088 0.00045 0.00188 -0.00027 -0.00013 -0.00208 -0.00001 0.00048 0.00021 -0.00003 -0.00011 -0.00186 -0.00016 -0.00035 -0.00036 -0.00013 -0.00083 -0.00045 -0.00086 -0.00049 -0.00042 -0.00077 -0.00040 -0.00080 -0.00037 -0.00033 -0.00070 0.00165 -0.00094 0.00116 0.00044 -0.00160 0.00014 -0.00033 0.00019 0.00040 -0.00033 -0.00006 0.00099 -0.00064 -0.00034 0.00116 -0.00109 -0.00007 -0.00074 0.00094 -0.00020 0.00032 -0.00018 -0.00014 0.00039 0.00059 -0.00098 -0.00055 0.00096 -0.00062 -0.00036 0.00111 -0.00053 -0.00050 0.00195 -0.00048 -0.00058 0.00019 -0.00062 -0.00034 0.00090 -0.00056 -0.00022 0.00097 -0.00075 -0.00040 -0.00052 -0.00023 -0.00035 0.00042 0.00010 0.00025 -0.00007 0.00050 0.00032 -0.00013 0.00066 0.00048 0.00003 0.00015 0.00007 -0.00013 -0.00021 0.00014 0.00011 0.00026 0.00023 -0.00006 -0.00017 -0.00018 -0.00029 0.00000 0.00008 0.00003 0.00011 -0.00012 -0.00011 -0.00015 -0.00014 -0.00019 -0.00023 0.00013 0.00009 -0.00053 -0.00028 -0.00007 -0.00085 -0.00060 -0.00039 0.00002 0.00006 -0.00006 -0.00002 0.00001 0.00003 0.00012 0.00014 -0.00005 0.00002 -0.00005 0.00001 0.00011 0.00004 0.00008 0.00002 -0.00062 -0.00090 0.00043 0.00187 -0.00026 -0.00013 -0.00200 0.00004 0.00046 0.00024 -0.00001 -0.00010 -0.00182 -0.00016 -0.00030 -0.00037 -0.00011 -0.00083 -0.00043 -0.00082 -0.00047 -0.00041 -0.00075 -0.00039 -0.00078 -0.00036 -0.00031 -0.00065 0.00181 -0.00116 0.00113 0.00038 -0.00151 0.00008 -0.00023 0.00015 0.00038 -0.00032 -0.00006 0.00099 -0.00077 -0.00022 0.00114 -0.00113 -0.00001 -0.00079 0.00095 -0.00016 0.00033 -0.00013 -0.00020 0.00039 0.00062 -0.00100 -0.00046 0.00080 -0.00053 -0.00037 0.00112 -0.00055 -0.00051 0.00196 -0.00049 -0.00058 0.00019 -0.00062 -0.00033 0.00089 -0.00056 -0.00022 0.00094 -0.00072 -0.00040 -0.00051 -0.00023 -0.00035 0.00042 0.00010 0.00025 -0.00007 0.00055 0.00030 -0.00021 0.00071 0.00047 -0.00004 0.00015 0.00008 -0.00013 -0.00021 0.00014 0.00012 0.00026 0.00023 -0.00006 -0.00017 -0.00018 -0.00029 0.00000 0.00008 0.00003 0.00011 -0.00012 -0.00011 -0.00015 -0.00014 -0.00019 -0.00023 0.00013 0.00009 -0.00053 -0.00027 -0.00006 -0.00084 -0.00059 -0.00037 0.00001 0.00006 -0.00006 -0.00002 0.00001 0.00003 0.00011 0.00014 -0.00005 0.00002 -0.00005 0.00001 0.00011 0.00004 0.00008 0.00002 2.67782 2.61619 2.81224 2.57796 1.92308 1.92650 2.72009 2.69315 2.74830 2.69731 2.64842 2.85390 2.68014 2.06431 2.64711 2.06169 2.64126 2.06934 2.08373 2.06888 2.08377 2.08864 2.07862 2.08857 2.68623 2.06779 2.06633 2.10844 2.05991 2.11484 2.13826 2.10547 2.03946 2.09873 2.10251 2.08194 2.07116 2.07378 2.13824 2.09401 2.09824 2.09094 2.12767 2.09631 2.05920 2.13482 2.05607 2.09229 2.10162 2.11092 2.07065 2.11700 2.10347 2.06271 1.92293 1.92481 1.92318 1.88995 1.91211 1.89024 1.95654 1.91432 1.95671 1.87447 1.88360 1.87454 2.10663 2.08415 2.09241 2.08540 2.10059 2.09720 0.00086 -3.14070 -3.14071 0.00091 -0.00063 3.14101 3.14095 -0.00060 1.05346 3.13884 -1.05844 -2.08812 -0.00273 2.08317 -0.00007 -3.14154 3.14152 0.00005 -0.00039 3.14137 3.14118 -0.00025 -3.14140 0.00042 0.00021 -3.14114 3.14143 -0.00028 -0.00033 3.14114 0.00008 -3.14156 -3.14134 0.00020 -0.00008 3.14157 3.14147 -0.00006 1.06275 -3.13980 -1.05898 -2.07880 0.00183 2.08265 -3.14118 0.00035 0.00053 -3.14112 0.00000 -3.14151 3.14136 -0.00015 0.00013 -3.14156 -3.14141 0.00009 -0.00017 3.14151 3.14134 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000877 0.000189 0.005537 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.575179e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 3 5 10 6 25 26 4 8 6 9 7 11 7 14 12 15 13 19 16 17 18 20 21 22 13 23 24 1.4174 1.3849 1.4879 1.3632 1.0178 1.0195 1.4405 1.4251 1.4541 1.4272 1.4015 1.5103 1.4192 1.0925 1.401 1.0912 1.3978 1.0955 1.1029 1.0952 1.1029 1.1055 1.1004 1.1054 1.4219 1.0944 1.0936 -DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 6 6 25 1 1 4 3 3 6 1 1 7 2 2 4 5 5 6 3 3 12 4 4 13 1 1 1 16 16 17 5 5 5 20 20 21 8 8 13 9 9 12 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 10 10 25 26 26 4 8 8 6 9 9 7 11 11 4 7 7 6 14 14 12 15 15 13 19 19 16 17 18 17 18 18 20 21 22 21 22 22 13 23 23 12 24 24 120.8422 117.92 121.2378 122.4483 120.6129 116.9388 120.2439 120.478 119.278 118.6471 118.8372 122.5157 119.9212 120.2641 119.8148 121.8415 120.1746 117.984 122.3616 117.7498 119.8886 120.3948 120.954 118.6512 121.2729 120.485 118.2421 110.2023 110.2374 110.2208 108.3074 109.4915 108.3343 112.1304 109.5704 112.1393 107.4324 107.9111 107.4385 120.72 119.362 119.918 119.4971 120.3006 120.2024 -DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 5 5 10 10 3 3 10 10 3 3 3 5 5 5 25 25 26 26 1 1 8 8 1 1 4 4 3 3 9 9 3 3 6 6 1 1 11 11 1 1 1 7 7 7 2 2 4 4 3 3 15 15 4 4 19 19 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 3 3 3 3 5 5 5 5 10 10 10 10 10 10 6 6 6 6 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 4 8 4 8 7 11 7 11 16 17 18 16 17 18 4 7 4 7 6 9 6 9 12 15 12 15 2 7 2 7 13 19 13 19 6 14 6 14 20 21 22 20 21 22 5 14 5 14 13 23 13 23 12 24 12 24 9 24 9 0.0724 -179.9196 -179.9361 0.0719 -0.06 179.9606 179.9488 -0.0306 60.3274 179.8252 -60.6321 -119.6811 -0.1834 119.3593 -0.0128 -180.0011 180.0032 0.0149 -0.0309 179.9804 179.9613 -0.0274 -179.9857 0.0341 0.0222 -179.958 179.9908 -0.0207 -0.0209 179.9676 0.0114 -179.9919 -179.9768 0.0199 0.0061 180.0119 179.9856 -0.0086 60.9214 -179.8819 -60.6719 -119.058 0.1387 119.3487 -179.9774 0.0166 0.0339 -179.9721 -0.0004 -179.9973 179.9802 -0.0167 0.0103 -179.9988 -179.9865 0.0044 -0.016 179.9931 179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208006 0.000000 1.395990 3.737785 0.000000 2.433643 2.458022 1.414556 0.000000 1.381505 3.681407 2.400880 2.785701 0.000000 2.792773 1.415918 2.426508 1.400289 2.401893 0.000000 2.414201 2.405556 2.792655 2.422183 1.388533 1.390535 0.000000 2.419580 4.899488 1.401377 2.442077 3.679920 3.711406 4.194006 0.000000 3.704460 2.888079 2.425549 1.403634 4.188930 2.453830 3.718783 2.797056 0.000000 1.464377 5.671347 2.495163 3.786976 2.451577 4.256694 3.740762 2.855491 4.920667 0.000000 2.472613 4.900478 3.759635 4.277780 1.492108 3.770846 2.495732 4.891602 5.680868 2.806227 0.000000 3.693928 5.115487 2.421265 2.812261 4.822124 4.212236 5.043275 1.394034 2.419846 4.249400 6.148007 0.000000 4.190765 4.284617 2.794801 2.431807 5.024523 3.724918 4.853606 2.415880 1.396756 5.104571 6.477217 1.393943 0.000000 3.396100 2.620114 3.879829 3.407887 2.151675 2.153031 1.087205 5.281156 4.602989 4.602949 2.705709 6.106959 5.826830 0.000000 2.695282 5.877481 2.186262 3.441931 4.070966 4.608863 4.861377 1.085070 3.881237 2.528452 5.040753 2.124031 3.380271 5.930651 0.000000 2.078387 6.110339 2.762748 4.090154 3.147140 4.716666 4.344257 2.796072 5.079005 1.094153 3.544970 4.116628 5.089392 5.236204 2.293590 0.000000 2.160835 6.179722 3.429876 4.594208 2.601682 4.799889 3.989270 3.935620 5.832224 1.086154 2.327873 5.329489 6.134547 4.656517 3.588209 1.759093 0.000000 2.078180 6.110526 2.767084 4.093276 3.143245 4.716836 4.341564 2.804383 5.084003 1.094146 3.536667 4.125336 5.096647 5.232103 2.303256 1.804229 1.760433 0.000000 4.614566 2.609352 3.430537 2.188858 4.876108 2.746739 4.129655 3.881247 1.085582 5.912772 6.351978 3.380063 2.121074 4.836864 4.964561 6.100863 6.771029 6.105245 0.000000 2.800822 5.557901 4.116199 4.779336 2.143734 4.401346 3.208786 5.108096 6.153850 2.793253 1.094474 6.405630 6.848302 3.445016 5.123838 3.246792 2.149133 3.706085 6.876527 0.000000 3.389988 4.855694 4.545205 4.786670 2.145386 3.974857 2.586996 5.787573 6.172189 3.894364 1.096209 6.965925 7.128460 2.329926 6.043029 4.607407 3.402522 4.597533 6.695737 1.754114 0.000000 2.797634 5.559643 4.113148 4.777990 2.143875 4.402041 3.210786 5.103664 6.152182 2.788436 1.094509 6.401551 6.845388 3.448874 5.118281 3.707659 2.150365 3.230999 6.875662 1.801613 1.754049 0.000000 4.570094 6.177817 3.405919 3.898477 5.787468 5.298452 6.102383 2.153293 3.402855 4.874723 7.042704 1.086224 2.152328 7.173629 2.435815 4.615346 5.958216 4.624970 4.266239 7.234241 7.917426 7.229527 0.000000 5.277099 4.928860 3.881142 3.414025 6.085981 4.604914 5.823092 3.399017 2.154845 6.162486 7.549072 2.152012 1.086342 6.747378 4.268201 6.100197 7.204138 6.107827 2.428517 7.922253 8.170754 7.919359 2.476302 0.000000 4.839876 1.008423 4.108778 2.707484 4.521582 2.131314 3.334876 5.071356 2.610277 6.294655 5.823190 5.008082 3.956610 3.627775 6.117924 6.658476 6.913533 6.659701 1.979582 6.453091 5.842086 6.454029 6.012624 4.405518 0.000000 4.763565 1.012090 4.528686 3.360719 3.968186 2.103680 2.584672 5.777021 3.899296 6.197631 4.958781 6.090984 5.295456 2.358075 6.706603 6.695894 6.559620 6.694638 3.580363 5.644169 4.687987 5.646970 7.161813 5.933267 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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 -14.22522 -14.16979 -10.12506 -10.12182 -10.11038 -10.07451 -10.07419 -10.05900 -10.05653 -10.05204 -10.05036 -10.04504 -10.03870 -1.07775 -1.00233 -0.93981 -0.90330 -0.86641 -0.83874 -0.80764 -0.79985 -0.74390 -0.71991 -0.69914 -0.67060 -0.63266 -0.62524 -0.60073 -0.59108 -0.58603 -0.56571 -0.54766 -0.54035 -0.52616 -0.52526 -0.51637 -0.51177 -0.50492 -0.47462 -0.46503 -0.45949 -0.45657 -0.44891 -0.38412 -0.37866 -0.34835 -0.23739 -0.19369 -0.16674 -0.10361 -0.08684 -0.07230 -0.05237 -0.04016 -0.02852 -0.02613 -0.01180 -0.01022 -0.00128 0.00358 0.01172 0.02012 0.03090 0.04096 0.05112 0.05549 0.06237 0.07401 0.08523 0.08572 0.09856 0.09949 0.11536 0.12439 0.12769 0.13522 0.15385 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.214504 0.000000 1.417369 3.750832 0.000000 2.478020 2.462572 1.440465 0.000000 1.384907 3.705293 2.437127 2.853452 0.000000 2.851949 1.363208 2.489510 1.454094 2.471375 0.000000 2.412143 2.411944 2.810632 2.462780 1.401487 1.419233 0.000000 2.467592 4.933362 1.425136 2.472619 3.737237 3.792213 4.235743 0.000000 3.769000 2.940812 2.468829 1.427230 4.279763 2.526356 3.791022 2.825820 0.000000 1.487948 5.702394 2.489564 3.822659 2.503846 4.339651 3.786726 2.838243 4.957168 0.000000 2.511403 4.930208 3.822273 4.363680 1.510271 3.843955 2.519890 4.978247 5.790018 2.917877 0.000000 3.747442 5.161502 2.452346 2.838817 4.889354 4.292536 5.094846 1.400951 2.435712 4.238798 6.241255 0.000000 4.265753 4.337909 2.848384 2.462086 5.116502 3.804118 4.924012 2.453506 1.397750 5.132973 6.591807 1.421904 0.000000 3.385483 2.658910 3.902565 3.461127 2.140900 2.180132 1.092474 5.327540 4.695603 4.643470 2.683142 6.169492 5.913725 0.000000 2.720341 5.903134 2.195781 3.470821 4.100763 4.681431 4.883566 1.091195 3.916617 2.473823 5.101664 2.149263 3.431834 5.951893 0.000000 2.136301 6.166556 2.787442 4.149533 3.221786 4.825441 4.413873 2.795991 5.133737 1.102891 3.665724 4.118529 5.133401 5.299772 2.250868 0.000000 2.130957 6.174665 3.406135 4.607293 2.589739 4.842678 3.988059 3.922789 5.856237 1.095241 2.382778 5.323594 6.159168 4.644003 3.549696 1.781792 0.000000 2.136567 6.167969 2.789898 4.151974 3.220165 4.826608 4.413281 2.799449 5.137091 1.102935 3.662041 4.122515 5.137404 5.298451 2.253560 1.801275 1.782129 0.000000 4.667671 2.648099 3.469334 2.196233 4.950564 2.778958 4.182853 3.921031 1.095483 5.950422 6.441464 3.420015 2.145443 4.915073 5.011574 6.159695 6.790694 6.162958 0.000000 2.859693 5.616684 4.200977 4.891309 2.181951 4.504337 3.258803 5.214060 6.288651 2.913857 1.105477 6.520156 6.988077 3.449437 5.200137 3.384121 2.213900 3.827071 6.994564 0.000000 3.409706 4.847605 4.582920 4.838812 2.145931 4.000841 2.581895 5.853359 6.249054 4.002643 1.100358 7.034906 7.211809 2.274141 6.090176 4.727319 3.472679 4.722860 6.748030 1.778117 0.000000 2.858177 5.619005 4.199623 4.891397 2.182024 4.505831 3.260554 5.211489 6.288594 2.911027 1.105430 6.517980 6.987027 3.452190 5.196409 3.827084 2.213407 3.376496 6.995199 1.787653 1.778149 0.000000 4.624784 6.235472 3.440086 3.933235 5.855042 5.386906 6.158548 2.159624 3.426676 4.853487 7.136171 1.094419 2.184460 7.240132 2.460777 4.599934 5.947822 4.603939 4.319267 7.346607 7.989895 7.343852 0.000000 5.359351 5.000524 3.941986 3.452765 6.186859 4.689869 5.904885 3.441557 2.166145 6.194792 7.671594 2.186856 1.093620 6.849157 4.327529 6.145688 7.234624 6.149922 2.467990 8.070112 8.261825 8.069145 2.517911 0.000000 4.856311 1.017791 4.125297 2.702765 4.556540 2.093583 3.350958 5.104680 2.646560 6.324772 5.865425 5.051863 3.999366 3.675874 6.148797 6.713013 6.912562 6.715190 2.004321 6.524781 5.845153 6.526927 6.070713 4.468566 0.000000 4.794570 1.019531 4.565143 3.388733 4.016480 2.076844 2.619169 5.832174 3.960329 6.264849 5.008886 6.151571 5.357307 2.425884 6.753155 6.785938 6.589493 6.786756 3.616225 5.722223 4.699804 5.725278 7.232605 6.007960 1.736534 0.000000 1.1651737 0.7729824 0.4674889 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5207 LenP2D= 18115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.362343316386 -535.367170777971 -0.004827461585 -535.488494734345 -0.121323956374 -535.513161462725 -0.024666728379 -535.557470409021 -0.044308946296 -535.561203516088 -0.003733107067 -535.561796310297 -0.000592794209 -535.561858582291 -0.000062271994 -535.561861386618 -0.000002804327 -535.561702279280 0.000159107338 -535.561702397003 -0.000000117723 -535.561702447807 -0.000000050804 -535.561702499365 -0.000000051557 -535.561702506506 -0.000000007142 -535.561702507097 -0.000000000591 -535.561702507169 -0.000000000072 -535.561702507182 -0.000000000013 -535.561702507 17 5.334611995443e+02 -2.774986546155e+03 9.331044656275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25431454e-01 3.48384950e-01 -9.40014315e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022677819 0.019971126 0.000177084 -0.010919642 -0.042319306 -0.000026630 -0.006021596 -0.014720717 -0.000000369 0.015674463 -0.007560881 -0.000005892 -0.007393284 -0.004144172 -0.000158598 0.001043165 0.076693437 0.000045650 -0.007776109 -0.002115294 0.000009998 0.010504651 -0.012382300 -0.000002527 0.019271244 -0.004206753 -0.000005443 0.014347110 -0.010837059 0.000019000 -0.005999362 0.007038648 -0.000023069 -0.002621818 -0.013565260 -0.000019194 0.007780859 0.018811243 0.000003836 -0.003753657 -0.000388400 -0.000004313 -0.004227958 -0.003416606 -0.000004808 0.002239360 -0.007870852 0.002499552 -0.004669219 0.005720361 -0.000039092 0.002121641 -0.007943896 -0.002565229 -0.000745836 0.006069997 0.000003115 -0.003865722 -0.006188964 0.003038759 0.000199001 0.003740813 0.000011643 -0.003810660 -0.006178424 -0.002971033 0.003009272 -0.004418565 0.000002123 0.004872594 0.001740750 0.000003157 0.006385325 0.003462558 0.000004916 -0.002966002 0.005008515 0.000007366 0.076693437 0.012210190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.573025402490 -535.573209480649 -0.000184078158 -535.573178509001 0.000030971647 -535.573222133255 -0.000043624254 -535.573223649518 -0.000001516263 -535.573113541788 0.000110107731 -535.573113583466 -0.000000041678 -535.573113626818 -0.000000043353 -535.573113704810 -0.000000077992 -535.573113718624 -0.000000013814 -535.573113719084 -0.000000000460 -535.573113719128 -0.000000000044 -535.573113719132 -0.000000000004 -535.573113719 13 5.328309601810e+02 -2.756416878568e+03 9.242834835265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.223490 -14.179262 -10.130501 -10.124092 -10.111962 -10.079109 -10.075982 -10.059974 -10.058625 -10.054280 -10.052836 -10.048211 -10.041827 -1.064071 -1.015973 -0.928628 -0.893680 -0.855920 -0.830395 -0.800621 -0.793664 -0.738481 -0.717931 -0.694593 -0.668434 -0.634270 -0.624076 -0.601893 -0.585014 -0.574225 -0.559777 -0.542174 -0.538096 -0.518782 -0.515678 -0.509498 -0.509369 -0.504551 -0.477556 -0.466293 -0.458977 -0.453107 -0.444752 -0.380926 -0.376614 -0.346993 -0.234741 -0.195654 -0.167397 -0.107720 -0.092178 -0.075179 -0.052899 -0.046720 -0.033403 -0.023269 -0.021121 -0.009309 -0.005287 0.005934 0.007514 0.015439 0.029390 0.038964 0.044637 0.050466 0.057720 0.076636 0.082895 0.088301 0.097064 0.100761 0.111656 0.119602 0.128248 0.129457 0.148986 0.161653 0.164018 0.168328 0.186231 0.192138 0.193527 0.201629 0.216612 0.224454 0.232667 0.236187 0.238377 0.242955 0.257620 0.258236 0.277418 0.285993 0.286843 0.295003 0.306188 0.318670 0.327186 0.342286 0.365486 0.371237 0.397375 0.407393 0.414132 0.444971 0.466829 0.486817 0.506131 0.524582 0.563238 0.564574 0.572420 0.625600 0.642297 0.695300 0.733221 0.759016 0.776687 0.789876 0.821590 0.830984 0.842387 0.854274 0.877196 0.904028 0.905613 0.937779 0.958855 0.974103 0.995504 0.996048 1.009796 1.035332 1.061154 1.067642 1.144728 1.174018 1.182247 1.215883 1.283597 1.338730 1.383246 22.129319 22.327416 22.380483 22.415997 22.432544 22.463994 22.496566 22.529836 22.544396 22.588637 22.634878 31.325526 31.356715 22.045849 22.045691 15.955919 15.956792 15.954667 15.952794 15.956191 15.952607 15.954174 15.953696 15.955220 15.955046 15.954913 1.855414 1.905493 1.556569 1.636046 1.574494 1.630313 1.634112 1.518183 1.567265 1.630136 1.507796 1.281074 1.587443 1.312881 1.556105 1.414877 1.057966 1.192238 1.430080 1.327373 1.009286 1.320512 1.403580 1.032510 1.250688 1.234429 1.226671 1.487105 1.426327 1.211234 1.287570 1.244753 1.511400 1.633189 1.495359 1.618486 1.683012 1.371266 1.628863 1.142808 1.304371 1.361763 1.248424 1.938123 1.344115 1.361102 0.887963 1.176588 1.534426 1.234618 1.492853 1.445921 1.218710 1.556232 1.561091 1.588263 1.145550 1.483357 1.212967 1.444201 1.317741 1.523540 1.314569 1.439807 1.739997 1.405095 1.284758 1.651965 1.784089 1.476303 1.383172 2.141933 1.850060 1.999299 1.475595 2.080090 1.404045 2.153622 1.765311 1.953760 1.518614 2.000697 1.954743 2.479117 1.425538 2.356007 1.566872 2.182080 1.657004 2.371024 2.866458 1.758156 2.156017 2.584374 3.531198 1.833830 2.321169 2.516385 2.184550 2.492899 2.024775 2.280630 2.705920 2.929260 2.994637 3.071986 2.977809 2.895822 2.838060 2.928953 2.879825 2.752704 2.511022 2.805768 2.787137 2.694536 2.637994 2.599178 2.668724 2.817123 3.011841 2.858400 2.630654 2.662834 2.959376 2.839279 2.830358 3.428940 3.052583 3.749968 57.409300 57.407972 57.409895 57.394408 57.401484 57.408876 57.390827 57.398547 57.400956 57.389295 57.381202 80.071366 80.070475 5.328309601810D+02 PT600.300S Wed Jul 5 02:51:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C H H H H H H H H H 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-0.38097 -0.52701 -0.00781 0.95682 -0.36518 0.21678 0.16849 0.12721 -0.00358 0.00527 -0.25165 -0.44278 0.00121 -0.22456 0.11107 0.21691 -0.00138 0.02446 0.42207 0.00451 0.00051 0.04667 0.00076 0.09661 0.09458 0.07032 0.00245 0.23067 -0.48681 -0.38626 -0.00070 0.18103 -0.00004 0.06494 0.00098 -0.31417 -0.19799 0.00087 -0.13559 -0.36360 -0.16983 0.08649 -0.05144 0.18719 0.00407 1.20078 -0.83279 -0.16385 -2.04964 -0.29012 0.30219 0.63503 0.40081 0.67082 -1.17864 -0.15897 0.63410 -0.07166 -0.00024 -0.02907 0.23039 0.06222 0.42788 -0.14151 -0.24502 -0.05501 0.04482 -0.14260 -0.29515 0.38378 -0.33587 0.16647 -0.14360 -0.49771 0.14144 0.33432 0.00443 -0.02594 0.06932 -0.01122 -0.02822 -0.00253 0.01278 -0.00190 -0.01045 0.00861 -0.00098 -0.02411 0.01663 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15920 0.83102 0.82707 0.73173 0.97946 0.98260 1.11334 0.07373 0.09471 0.39666 1.15904 0.83135 0.81860 0.76522 1.01038 0.96864 1.17481 0.25232 0.17049 0.49434 1.17435 0.81384 0.76108 0.36224 0.82369 0.94476 0.80956 0.01372 -0.11420 0.19469 1.17425 0.81385 0.74803 0.47409 0.92170 0.89122 0.82468 -0.14237 -0.20809 0.22594 1.17449 0.81398 0.77664 0.30236 0.89526 0.89264 0.74083 -0.12440 -0.00889 0.17289 1.17445 0.81391 0.77560 0.29791 0.95925 0.85839 0.73390 -0.14382 -0.05810 0.16962 1.17423 0.81409 0.74094 0.56372 0.91300 0.91784 0.83770 0.10047 0.15262 0.25662 1.17432 0.81405 0.75111 0.54863 0.91878 0.94055 0.77506 0.00098 0.14574 0.24707 1.17436 0.81402 0.75268 0.55502 0.91114 0.94997 0.75647 0.01583 0.15709 0.23387 1.17421 0.81432 0.73420 0.74790 0.97670 0.74926 0.97604 0.22012 0.06410 0.20973 1.17414 0.81431 0.72197 0.74753 0.84971 0.95833 0.94323 0.12608 0.25567 0.20655 1.17444 0.81406 0.76085 0.56811 0.93595 0.94026 0.71715 0.05177 0.04849 0.21015 1.17441 0.81409 0.75729 0.56229 0.95967 0.90984 0.73666 0.13891 -0.00873 0.21401 0.51021 0.23733 0.51462 0.21111 0.50701 0.22049 0.51204 0.20545 0.50698 0.22049 0.51623 0.26857 0.50242 0.22941 0.50736 0.22763 0.50246 0.22941 0.51085 0.22458 0.51102 0.22285 0.48836 0.15716 0.48606 0.15947 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 N N C C C C C C C C C C C H H H H H H H H H H H H H -0.189526 -0.645200 0.216276 0.276693 0.364194 0.418891 -0.471224 -0.316303 -0.320454 -0.666591 -0.797524 -0.221227 -0.258446 0.252460 0.274272 0.272501 0.282513 0.272529 0.215207 0.268175 0.265003 0.268131 0.264570 0.266133 0.354479 0.354470 1.00000 -7.99629725e-01 5.17839429e-01 1.90953221e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0325 1.3162 0.0005 2.4214 -41.5750 -37.4192 -79.6018 2.7565 -0.0009 0.0023 11.2904 15.4461 -26.7364 2.7565 -0.0009 0.0023 8.4276 55.3287 0.0586 0.5722 -3.7534 0.0031 -1.8386 -3.9381 0.0224 0.0304 -1418.7801 -768.8707 -95.7942 -16.4485 -0.0470 -17.6672 0.0943 -0.0306 0.0322 -392.7933 -339.6028 -227.3605 -0.0098 0.0036 5.2005 0 -535.5731137 5.657E-9 2.858E-4 8.3941075,11.4837831,-19.8778907,2.0493589,-0.0006573,0.0017151 C01 [X(C11H13N2)] -0.6293642 0.5380985 0.000583 @ 0.000277668 0.000114275 -0.000024471 0.000054790 0.000571344 0.000008623 -0.000021524 0.001029472 -0.000006254 -0.000388417 -0.001051233 -0.000001426 0.000641216 -0.000430795 0.000037576 -0.000832824 -0.000989098 -0.000002083 0.000442915 0.000448637 -0.000009426 0.000115239 0.000017539 0.000001697 -0.000019378 0.000172273 0.000001627 -0.000480824 -0.000269417 0.000007451 -0.000030780 0.000134666 0.000003443 0.000029178 0.000017926 0.000001853 0.000036866 -0.000032387 -0.000000205 0.000102603 0.000019362 -0.000001949 0.000077187 0.000150669 0.000008343 -0.000121455 0.000157008 -0.000045848 0.000257000 -0.000048329 -0.000015891 -0.000131795 0.000163709 0.000053885 0.000022782 -0.000311797 -0.000002596 0.000062514 0.000097278 -0.000084509 -0.000025946 -0.000334439 0.000002061 0.000055631 0.000103636 0.000074813 0.000002258 0.000178799 -0.000000968 -0.000081515 -0.000143916 -0.000000679 -0.000187065 0.000168319 -0.000002187 0.000143676 0.000066498 -0.000002880 160.1311 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000129832 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.1311 1 1 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18897.inp" -scrdir="/scratch/" chk=000129832-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 000129832 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001043 0.000270 0.008122 0.002219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.019906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.7293299856 156 364 156 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.214503 0.000000 1.417369 3.750831 0.000000 2.478019 2.462572 1.440464 0.000000 1.384907 3.705293 2.437128 2.853451 0.000000 2.851949 1.363208 2.489510 1.454093 2.471375 0.000000 2.412143 2.411943 2.810632 2.462780 1.401487 1.419233 0.000000 2.467592 4.933362 1.425136 2.472619 3.737238 3.792212 4.235744 0.000000 3.769000 2.940812 2.468828 1.427230 4.279763 2.526356 3.791022 2.825819 0.000000 1.487949 5.702394 2.489564 3.822659 2.503847 4.339651 3.786727 2.838244 4.957168 0.000000 2.511403 4.930207 3.822273 4.363679 1.510271 3.843955 2.519890 4.978247 5.790017 2.917877 0.000000 3.747442 5.161502 2.452345 2.838817 4.889355 4.292535 5.094846 1.400950 2.435711 4.238799 6.241254 0.000000 4.265752 4.337910 2.848383 2.462086 5.116503 3.804119 4.924013 2.453505 1.397751 5.132973 6.591807 1.421903 0.000000 3.385483 2.658909 3.902565 3.461127 2.140899 2.180132 1.092474 5.327540 4.695603 4.643470 2.683143 6.169492 5.913725 0.000000 2.720341 5.903134 2.195781 3.470821 4.100763 4.681431 4.883566 1.091196 3.916617 2.473823 5.101664 2.149263 3.431834 5.951893 0.000000 2.136301 6.166555 2.787442 4.149532 3.221786 4.825440 4.413873 2.795992 5.133737 1.102892 3.665724 4.118529 5.133401 5.299772 2.250868 0.000000 2.130958 6.174665 3.406136 4.607293 2.589740 4.842678 3.988059 3.922789 5.856237 1.095241 2.382778 5.323594 6.159168 4.644003 3.549695 1.781792 0.000000 2.136567 6.167968 2.789898 4.151973 3.220166 4.826608 4.413281 2.799449 5.137090 1.102935 3.662041 4.122515 5.137403 5.298451 2.253560 1.801276 1.782129 0.000000 4.667671 2.648099 3.469333 2.196234 4.950565 2.778958 4.182853 3.921031 1.095483 5.950422 6.441464 3.420015 2.145443 4.915073 5.011574 6.159695 6.790694 6.162957 0.000000 2.859693 5.616683 4.200977 4.891308 2.181950 4.504337 3.258803 5.214060 6.288651 2.913856 1.105478 6.520156 6.988076 3.449438 5.200136 3.384120 2.213900 3.827072 6.994564 0.000000 3.409707 4.847604 4.582920 4.838812 2.145931 4.000841 2.581894 5.853359 6.249054 4.002643 1.100359 7.034906 7.211809 2.274141 6.090176 4.727318 3.472680 4.722861 6.748030 1.778118 0.000000 2.858177 5.619004 4.199623 4.891396 2.182023 4.505831 3.260554 5.211489 6.288594 2.911027 1.105429 6.517980 6.987027 3.452190 5.196408 3.827084 2.213407 3.376497 6.995198 1.787653 1.778149 0.000000 4.624784 6.235473 3.440087 3.933236 5.855043 5.386906 6.158549 2.159624 3.426677 4.853488 7.136171 1.094419 2.184460 7.240132 2.460777 4.599935 5.947822 4.603939 4.319267 7.346607 7.989896 7.343852 0.000000 5.359351 5.000524 3.941985 3.452765 6.186859 4.689869 5.904885 3.441555 2.166145 6.194792 7.671594 2.186856 1.093619 6.849157 4.327528 6.145688 7.234623 6.149921 2.467990 8.070111 8.261825 8.069144 2.517911 0.000000 4.856310 1.017791 4.125297 2.702764 4.556540 2.093583 3.350957 5.104679 2.646560 6.324772 5.865425 5.051862 3.999366 3.675873 6.148797 6.713012 6.912562 6.715190 2.004321 6.524781 5.845152 6.526926 6.070713 4.468566 0.000000 4.794570 1.019531 4.565143 3.388733 4.016479 2.076844 2.619169 5.832174 3.960330 6.264850 5.008886 6.151571 5.357307 2.425883 6.753155 6.785938 6.589493 6.786756 3.616225 5.722223 4.699803 5.725277 7.232605 6.007960 1.736534 0.000000 C11H13N2(1+) 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 0 160.1311 AuxInfo=1/0/N:11,10,13,12,9,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26NNC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s5s6;s3;s4;s1;s5;s8;s9s12;s7;s8;s10;s10;s10;s9;s11;s11;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1651739 0.7729824 0.4674889 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5207 LenP2D= 18115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.382598882982 -535.386184014601 -0.003585131619 -535.506057649005 -0.119873634404 -535.528004961128 -0.021947312123 -535.568818193775 -0.040813232647 -535.572399431289 -0.003581237514 -535.572973745762 -0.000574314472 -535.573026466417 -0.000052720655 -535.573028976046 -0.000002509629 -535.573048076637 -0.000019100590 -535.573048152457 -0.000000075820 -535.573048217251 -0.000000064794 -535.573048250926 -0.000000033674 -535.573048255832 -0.000000004907 -535.573048256290 -0.000000000458 -535.573048256313 -0.000000000023 -535.573048256305 0.000000000008 -535.573048256 17 5.328314824697e+02 -2.756417916004e+03 9.242840552926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 5.07D+02 1.71D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 9.33D+01 1.28D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 6.97D-01 1.23D-01. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 1.59D-04 1.52D-03. 48 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 1.48D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.63D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 7.80D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.592 -2.649 162.209 0.006 0.012 59.555 347.477 5.414 369.697 0.015 0.037 91.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069S Wed Jul 5 02:56:10 2017 -14.22348 -14.17925 -10.13049 -10.12408 -10.11195 -10.07909 -10.07598 -10.05997 -10.05861 -10.05426 -10.05282 -10.04820 -10.04182 -1.06406 -1.01596 -0.92862 -0.89368 -0.85592 -0.83039 -0.80062 -0.79366 -0.73848 -0.71793 -0.69459 -0.66842 -0.63426 -0.62407 -0.60189 -0.58501 -0.57422 -0.55977 -0.54217 -0.53809 -0.51878 -0.51568 -0.50950 -0.50936 -0.50455 -0.47755 -0.46628 -0.45897 -0.45310 -0.44474 -0.38092 -0.37661 -0.34699 -0.23474 -0.19565 -0.16739 -0.10771 -0.09217 -0.07515 -0.05289 -0.04671 -0.03337 -0.02327 -0.02111 -0.00930 -0.00527 0.00593 0.00753 0.01544 0.02940 0.03896 0.04465 0.05047 0.05776 0.07664 0.08291 0.08834 0.09712 0.10080 0.11173 0.11962 0.12828 0.12957 0.14899 0.16168 0.16406 0.16842 0.18625 0.19216 0.19364 0.20169 0.21662 0.22448 0.23276 0.23623 0.23838 0.24296 0.25763 0.25824 0.27745 0.28601 0.28683 0.29508 0.30621 0.31866 0.32723 0.34230 0.36549 0.37124 0.39740 0.40739 0.41416 0.44499 0.46684 0.48682 0.50614 0.52451 0.56325 0.56457 0.57243 0.62559 0.64230 0.69530 0.73322 0.75904 0.77669 0.78988 0.82160 0.83099 0.84248 0.85430 0.87720 0.90403 0.90561 0.93786 0.95887 0.97410 0.99552 0.99608 1.00981 1.03535 1.06121 1.06765 1.14475 1.17403 1.18228 1.21589 1.28360 1.33873 1.38326 22.12933 22.32743 22.38049 22.41600 22.43256 22.46401 22.49658 22.52985 22.54441 22.58865 22.63490 31.32554 31.35672 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 N N C C C C C C C C C C C H H H H H H H H H H H H H -0.189570 -0.645134 0.216477 0.276660 0.364364 0.418852 -0.471332 -0.316255 -0.320476 -0.666696 -0.797615 -0.221232 -0.258509 0.252493 0.274239 0.272522 0.282556 0.272551 0.215177 0.268182 0.265016 0.268139 0.264556 0.266139 0.354447 0.354451 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.189570 0.063763 0.216477 0.276660 0.364364 0.418852 -0.218839 -0.042016 -0.105299 0.160933 0.003722 0.043323 0.007629 1.00000 -5.88535405e-01 5.82445018e-01 5.84725777e-04 1.78591697e+02 -2.64923586e+00 1.62208592e+02 5.69177401e-03 1.17873320e-02 5.95553816e+01 -8.5886 -0.0009 -0.0008 0.0002 6.2223 15.2410 73.6167 108.3032 159.3386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.4522 108.3017 159.3382 200.5220 219.6267 260.2712 290.5568 321.3955 345.4082 395.1269 411.1670 423.6488 474.4756 496.1136 520.2754 520.6229 568.7206 601.2987 628.0510 636.2494 660.7598 698.8213 761.1887 780.4797 789.0951 861.7668 868.2706 888.6979 964.4874 1008.2388 1009.0045 1047.1494 1049.0189 1057.3877 1088.4961 1117.6304 1130.0550 1147.7638 1186.1055 1200.5885 1236.2633 1287.0790 1306.7344 1383.8119 1404.5638 1409.9308 1427.5903 1444.9075 1462.7526 1468.0632 1469.2536 1491.0438 1501.4638 1512.4420 1545.6274 1563.8410 1623.0819 1626.9802 1668.3382 2993.2560 3015.1400 3073.0230 3101.0316 3118.4567 3140.2710 3161.0091 3173.6732 3175.8475 3180.6503 3196.3478 3539.4960 3670.8068 2.9720 2.6043 3.4564 1.1598 3.3729 1.1238 3.7190 2.9372 3.0248 2.7571 2.1486 5.7693 5.6538 1.4210 2.3786 5.8429 2.9860 1.9883 1.9010 5.2138 2.7778 4.9275 2.1307 1.7815 4.3733 1.4151 1.6058 3.4699 1.3671 1.6398 1.3594 2.1733 1.5551 1.9633 2.3866 1.3277 1.7367 3.5535 1.7312 1.0905 2.1508 1.7330 1.8839 2.7176 4.9302 1.4252 1.8225 1.2528 1.6215 1.0423 2.0157 1.4707 1.0405 1.7230 4.1600 5.2235 5.8850 4.8912 1.3101 1.0399 1.0385 1.0982 1.1033 1.0974 1.0890 1.0903 1.0962 1.0930 1.0969 1.0961 1.0472 1.1030 0.0094 0.0180 0.0517 0.0275 0.0959 0.0449 0.1850 0.1788 0.2126 0.2536 0.2140 0.6101 0.7499 0.2061 0.3793 0.9331 0.5690 0.4236 0.4418 1.2435 0.7146 1.4178 0.7274 0.6394 1.6044 0.6192 0.7133 1.6146 0.7493 0.9821 0.8154 1.4041 1.0082 1.2933 1.6660 0.9771 1.3067 2.7581 1.4350 0.9262 1.9367 1.6915 1.8954 3.0661 5.7306 1.6692 2.1884 1.5410 2.0441 1.3235 2.5637 1.9264 1.3820 2.3222 5.8554 7.5266 9.1343 7.6284 2.1484 5.4897 5.5628 6.1103 6.2514 6.2880 6.3272 6.4186 6.5052 6.4954 6.5382 6.5981 7.7300 8.7567 1.0890 0.0000 14.2012 0.0759 0.7362 0.2065 0.1751 2.5503 0.2289 0.6023 3.4040 1.3201 2.3773 8.3037 3.3019 0.6799 0.2734 38.1479 143.8136 0.1498 55.9931 2.4406 53.8716 60.5276 1.4931 33.4789 3.5659 9.4439 0.8134 0.9866 0.0655 5.6266 8.8220 6.3716 2.7124 0.1925 7.9073 13.3063 22.3415 0.8939 0.2878 3.6064 2.1895 33.6961 26.0736 14.9823 16.1219 43.4592 24.4871 40.8531 10.0818 19.6353 1.3863 44.8003 22.5947 74.2618 48.4317 205.6251 372.7423 1.0842 13.1404 2.7823 4.8953 6.5018 4.6459 1.9075 4.0923 1.3157 3.5766 1.1106 167.5699 44.3570 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.22 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.03 0.12 0.08 0.22 0.00 0.00 0.38 -0.12 -0.08 0.23 0.00 0.00 -0.13 -0.12 0.16 -0.16 0.00 0.00 -0.45 0.12 -0.15 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 0.30 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.06 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