Gaussian 09 GINC-KIMIK2032 CBGUSER 000138430 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25697.inp" -scrdir="/scratch/" chk=000138430.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 2 3 18 4 6 12 5 7 13 5 14 15 16 17 7 8 9 10 19 11 20 11 21 22 1.4913 1.4912 1.0208 1.5383 1.5067 1.0914 1.5384 1.5067 1.0913 1.5537 1.0956 1.0964 1.0965 1.0955 1.406 1.3763 1.3764 1.3979 1.0833 1.3977 1.0833 1.4108 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 14 3 3 3 4 4 16 2 2 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 18 18 4 6 12 6 12 12 5 7 13 7 13 13 5 14 15 14 15 15 4 16 17 16 17 17 7 8 8 6 9 9 10 19 19 11 20 20 11 21 21 10 22 22 96.1159 109.9144 109.917 97.81 102.2873 114.715 108.002 116.1482 115.646 97.8061 102.2965 114.7074 108.0105 116.1417 115.6475 102.487 112.9795 111.4463 111.3839 109.848 108.6006 102.4699 111.4476 112.9786 109.8506 111.3871 108.6103 105.6435 132.574 121.7632 105.6411 132.5828 121.7568 117.1378 121.7663 121.0957 117.136 121.7528 121.1111 121.0945 119.5984 119.3066 121.1094 119.593 119.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 6 6 6 12 12 12 1 1 4 4 12 12 1 1 1 7 7 7 13 13 13 1 1 5 5 13 13 2 2 2 14 14 14 15 15 15 2 2 8 8 2 2 7 7 3 3 6 6 6 6 19 19 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 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179.4754 -0.2436 0.0027 179.7226 -179.7314 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3820 LenP2D= 14040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.01288 0.01525 0.01921 0.02013 0.02055 0.02070 0.02093 0.02264 0.02269 0.02302 0.02344 0.03484 0.04198 0.04285 0.04754 0.05176 0.05240 0.05812 0.06434 0.06448 0.06625 0.07178 0.07358 0.09292 0.11480 0.12009 0.14084 0.15627 0.15999 0.16000 0.16003 0.17941 0.21995 0.22701 0.24121 0.24508 0.26279 0.27427 0.27675 0.29389 0.30303 0.31796 0.34076 0.34134 0.34173 0.34230 0.34655 0.34789 0.35147 0.35157 0.35595 0.35650 0.39042 0.42954 0.43352 0.44293 0.46195 0.48488 0.50212 RFO step: Lambda=-1.40413504D-06. 1 2 3 0.00120600 0.00000105 0.00000000 0.00000090 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D71 D72 D73 D74 D75 2.86861 2.86861 1.95906 2.96393 2.90634 2.07768 2.96393 2.90633 2.07769 2.97271 2.08384 2.08341 2.08341 2.08384 2.69517 2.65123 2.65124 2.68839 2.07168 2.68839 2.07168 2.67294 2.07153 2.07153 1.65972 1.93227 1.93227 1.73054 1.79347 1.98555 1.86639 2.01018 2.04085 1.73053 1.79348 1.98556 1.86640 2.01017 2.04085 1.78506 1.95124 1.91550 1.97348 1.93474 1.90160 1.78506 1.91546 1.95126 1.93473 1.97348 1.90161 1.83857 2.33255 2.11126 1.83858 2.33256 2.11126 2.06375 2.11935 2.10003 2.06375 2.11935 2.10003 2.10779 2.08981 2.08558 2.10779 2.08981 2.08558 1.05273 -0.86394 -3.08717 3.04960 1.13294 -1.09029 -1.05274 0.86394 3.08718 -3.04961 -1.13293 1.09031 -0.64365 -2.76008 1.41099 1.21396 -0.90248 -3.01458 -2.76920 1.39755 -0.71456 0.56123 -2.62457 -1.25136 1.84603 2.74887 -0.43693 0.64368 -1.41094 2.76014 -1.21393 3.01464 0.90252 2.76923 0.71461 -1.39750 -0.56123 2.62455 1.25135 -1.84605 -2.74889 0.43689 -0.00002 2.04080 -2.10109 2.10103 -2.14133 -0.00005 -2.04089 -0.00006 2.14123 0.00000 3.10430 -3.10429 0.00001 -3.12158 0.03170 -0.02971 3.12358 3.12158 -0.03170 0.02969 -3.12359 0.02964 -3.10798 -3.12351 0.02206 -0.02964 3.10797 3.12351 -0.02206 0.00000 -3.13762 3.13763 0.00000 0.00013 0.00013 0.00005 0.00023 -0.00026 -0.00005 0.00023 -0.00025 -0.00005 -0.00014 -0.00006 -0.00010 -0.00010 -0.00006 0.00006 0.00001 0.00001 0.00019 -0.00011 0.00019 -0.00011 -0.00005 -0.00002 -0.00002 -0.00009 0.00000 0.00000 -0.00002 0.00008 -0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00008 -0.00001 -0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00007 -0.00004 0.00001 -0.00004 -0.00001 0.00007 0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00005 0.00010 0.00002 0.00000 0.00005 -0.00003 -0.00005 -0.00010 -0.00002 0.00000 -0.00005 0.00003 -0.00006 -0.00008 0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00004 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00006 -0.00001 0.00008 0.00000 -0.00007 0.00001 0.00003 -0.00004 0.00004 0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00021 -0.00003 -0.00002 0.00020 -0.00003 -0.00002 -0.00041 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00008 -0.00009 -0.00006 0.00001 -0.00006 0.00001 -0.00009 -0.00001 -0.00001 -0.00007 -0.00021 -0.00022 0.00009 -0.00003 -0.00010 -0.00002 -0.00013 0.00018 0.00009 -0.00003 -0.00010 -0.00002 -0.00013 0.00018 0.00003 -0.00016 -0.00016 0.00012 -0.00003 0.00018 0.00003 -0.00015 -0.00016 -0.00003 0.00012 0.00018 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00015 0.00015 0.00000 -0.00015 0.00015 -0.00014 -0.00015 -0.00029 -0.00047 -0.00047 -0.00062 0.00015 0.00015 0.00029 0.00047 0.00047 0.00061 0.00003 -0.00005 -0.00006 0.00003 -0.00005 -0.00006 0.00015 0.00007 0.00006 0.00010 -0.00022 0.00001 -0.00031 0.00006 -0.00026 -0.00003 0.00005 0.00004 -0.00003 0.00006 0.00004 -0.00015 -0.00006 -0.00008 -0.00010 0.00022 -0.00001 0.00031 -0.00006 0.00026 0.00000 -0.00017 0.00012 -0.00011 -0.00029 0.00000 0.00018 0.00001 0.00030 0.00000 -0.00027 0.00027 0.00000 0.00027 0.00017 -0.00009 -0.00020 -0.00027 -0.00017 0.00009 0.00019 0.00009 0.00015 0.00019 0.00025 -0.00009 -0.00015 -0.00019 -0.00025 0.00000 0.00006 -0.00006 0.00000 0.00045 0.00045 0.00017 0.00100 -0.00089 -0.00017 0.00100 -0.00088 -0.00017 -0.00067 -0.00020 -0.00028 -0.00028 -0.00020 0.00007 -0.00002 -0.00003 0.00041 -0.00029 0.00041 -0.00029 -0.00017 -0.00006 -0.00006 -0.00043 -0.00017 -0.00017 -0.00075 0.00117 0.00033 -0.00060 -0.00048 0.00031 -0.00074 0.00117 0.00032 -0.00061 -0.00047 0.00031 0.00001 -0.00027 -0.00070 0.00070 0.00083 -0.00056 0.00001 -0.00067 -0.00028 0.00083 0.00069 -0.00057 0.00004 0.00012 -0.00021 0.00004 0.00012 -0.00020 0.00046 -0.00019 -0.00027 0.00045 -0.00018 -0.00027 -0.00025 -0.00005 0.00030 -0.00024 -0.00005 0.00030 0.00116 0.00172 0.00027 0.00073 0.00129 -0.00016 -0.00116 -0.00172 -0.00028 -0.00073 -0.00129 0.00015 -0.00068 -0.00138 -0.00002 0.00015 -0.00055 0.00081 -0.00036 -0.00106 0.00030 -0.00077 -0.00204 -0.00020 -0.00147 0.00077 -0.00050 0.00067 0.00000 0.00136 -0.00016 -0.00083 0.00053 0.00034 -0.00033 0.00103 0.00077 0.00205 0.00021 0.00149 -0.00076 0.00052 0.00001 -0.00040 -0.00002 0.00005 -0.00036 0.00002 0.00044 0.00004 0.00042 0.00000 -0.00107 0.00106 -0.00001 0.00160 0.00125 0.00018 -0.00017 -0.00160 -0.00125 -0.00017 0.00018 -0.00017 -0.00067 0.00017 -0.00033 0.00018 0.00067 -0.00017 0.00032 0.00000 -0.00050 0.00049 0.00000 0.00042 0.00043 0.00023 0.00121 -0.00093 -0.00019 0.00120 -0.00092 -0.00019 -0.00107 -0.00022 -0.00027 -0.00027 -0.00021 0.00011 -0.00011 -0.00011 0.00035 -0.00028 0.00035 -0.00028 -0.00027 -0.00007 -0.00007 -0.00050 -0.00039 -0.00039 -0.00065 0.00114 0.00023 -0.00062 -0.00061 0.00049 -0.00065 0.00114 0.00022 -0.00062 -0.00060 0.00049 0.00004 -0.00043 -0.00086 0.00081 0.00080 -0.00038 0.00004 -0.00083 -0.00044 0.00080 0.00081 -0.00039 0.00001 0.00016 -0.00023 0.00001 0.00015 -0.00022 0.00047 -0.00017 -0.00029 0.00047 -0.00017 -0.00030 -0.00024 -0.00020 0.00045 -0.00024 -0.00020 0.00045 0.00101 0.00157 -0.00002 0.00026 0.00082 -0.00077 -0.00101 -0.00157 0.00001 -0.00026 -0.00082 0.00076 -0.00065 -0.00143 -0.00009 0.00018 -0.00060 0.00075 -0.00021 -0.00098 0.00036 -0.00067 -0.00226 -0.00019 -0.00178 0.00083 -0.00076 0.00063 0.00005 0.00140 -0.00019 -0.00078 0.00057 0.00019 -0.00039 0.00095 0.00067 0.00227 0.00020 0.00179 -0.00082 0.00078 0.00001 -0.00057 0.00011 -0.00007 -0.00065 0.00003 0.00063 0.00004 0.00072 0.00000 -0.00134 0.00133 -0.00001 0.00187 0.00142 0.00009 -0.00036 -0.00187 -0.00142 -0.00008 0.00037 -0.00009 -0.00053 0.00036 -0.00008 0.00009 0.00053 -0.00036 0.00007 0.00000 -0.00044 0.00044 0.00000 2.86904 2.86904 1.95929 2.96514 2.90541 2.07749 2.96513 2.90541 2.07749 2.97163 2.08362 2.08314 2.08314 2.08362 2.69527 2.65113 2.65113 2.68873 2.07140 2.68873 2.07140 2.67268 2.07146 2.07146 1.65923 1.93189 1.93189 1.72989 1.79462 1.98578 1.86577 2.00957 2.04134 1.72988 1.79462 1.98579 1.86578 2.00957 2.04134 1.78510 1.95081 1.91464 1.97429 1.93554 1.90122 1.78510 1.91464 1.95082 1.93553 1.97429 1.90122 1.83858 2.33271 2.11103 1.83859 2.33271 2.11104 2.06422 2.11918 2.09974 2.06422 2.11918 2.09973 2.10755 2.08961 2.08602 2.10755 2.08961 2.08602 1.05374 -0.86237 -3.08718 3.04986 1.13375 -1.09107 -1.05375 0.86237 3.08719 -3.04987 -1.13375 1.09107 -0.64430 -2.76151 1.41091 1.21414 -0.90307 -3.01384 -2.76940 1.39657 -0.71420 0.56056 -2.62683 -1.25155 1.84425 2.74970 -0.43768 0.64432 -1.41089 2.76153 -1.21412 3.01386 0.90309 2.76942 0.71422 -1.39655 -0.56055 2.62683 1.25155 -1.84426 -2.74971 0.43767 -0.00001 2.04023 -2.10099 2.10096 -2.14198 -0.00002 -2.04026 -0.00002 2.14195 0.00000 3.10297 -3.10296 0.00000 -3.11971 0.03312 -0.02961 3.12322 3.11971 -0.03312 0.02961 -3.12322 0.02955 -3.10850 -3.12315 0.02198 -0.02955 3.10850 3.12315 -0.02199 0.00000 -3.13805 3.13806 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000065 0.006292 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044148e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 2 3 18 4 6 12 5 7 13 5 14 15 16 17 7 8 9 10 19 11 20 11 21 22 1.518 1.518 1.0367 1.5684 1.538 1.0995 1.5684 1.538 1.0995 1.5731 1.1027 1.1025 1.1025 1.1027 1.4262 1.403 1.403 1.4226 1.0963 1.4226 1.0963 1.4145 1.0962 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 14 3 3 3 4 4 16 2 2 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 18 18 4 6 12 6 12 12 5 7 13 7 13 13 5 14 15 14 15 15 4 16 17 16 17 17 7 8 8 6 9 9 10 19 19 11 20 20 11 21 21 10 22 22 95.0952 110.711 110.7112 99.1527 102.7585 113.7638 106.9363 115.1751 116.9322 99.1521 102.7588 113.7644 106.9371 115.1741 116.9321 102.2764 111.7978 109.7498 113.072 110.8523 108.9534 102.2766 109.748 111.7987 110.8519 113.0722 108.9542 105.3426 133.6455 120.9663 105.3426 133.6457 120.9661 118.2439 121.4297 120.323 118.2441 121.4295 120.323 120.7676 119.7373 119.4947 120.7674 119.7374 119.4947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 3 18 18 18 2 2 2 18 18 18 1 1 1 6 6 6 12 12 12 1 1 4 4 12 12 1 1 1 7 7 7 13 13 13 1 1 5 5 13 13 2 2 2 14 14 14 15 15 15 2 2 8 8 2 2 7 7 3 3 6 6 6 6 19 19 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 12 4 6 12 5 7 13 5 7 13 5 14 15 5 14 15 5 14 15 7 8 7 8 7 8 4 16 17 4 16 17 4 16 17 6 9 6 9 6 9 3 16 17 3 16 17 3 16 17 3 9 3 9 10 19 10 19 11 20 11 20 11 21 11 21 10 22 10 22 9 22 9 60.317 -49.5001 -176.8817 174.7295 64.9124 -62.4692 -60.3176 49.5001 176.8823 -174.7299 -64.9122 62.47 -36.8782 -158.1412 80.844 69.5549 -51.7081 -172.7229 -158.6632 80.0738 -40.941 32.156 -150.3767 -71.6975 105.7698 157.4987 -25.034 36.8803 -80.8407 158.1442 -69.553 172.7259 51.7108 158.6653 40.9443 -80.0708 -32.1559 150.3759 71.6973 -105.7709 -157.4997 25.0322 -0.0013 116.9295 -120.3838 120.3799 -122.6893 -0.0026 -116.9342 -0.0035 122.6833 -0.0002 177.8634 -177.8629 0.0007 -178.8532 1.8165 -1.702 178.9678 178.8535 -1.8164 1.7012 -178.9687 1.698 -178.0739 -178.9641 1.264 -1.6981 178.0738 178.9641 -1.2641 0.0003 -179.7722 179.7727 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491332 0.000000 1.491238 2.218500 0.000000 2.283399 1.538297 2.411029 0.000000 2.283378 2.411200 1.538448 1.553700 0.000000 2.334654 1.506703 2.321458 2.463558 2.873218 0.000000 2.334706 2.321522 1.506670 2.872801 2.463787 1.406000 0.000000 3.646869 2.640113 3.647434 3.541838 4.121065 1.376296 2.430700 0.000000 3.647089 3.647531 2.640241 4.120539 3.542046 2.430693 1.376373 2.854900 0.000000 4.585995 3.839119 4.227158 4.602059 4.834767 2.367135 2.754482 1.397872 2.445743 0.000000 4.585929 4.227043 3.839036 4.834144 4.602288 2.754316 2.367051 2.445691 1.397723 1.410800 0.000000 2.185473 1.091404 3.247789 2.244391 3.404526 2.210149 3.288634 2.941287 4.549021 4.287625 4.932897 0.000000 2.185241 3.247695 1.091331 3.404344 2.244392 3.288463 2.210079 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125 126 127 128 129 130 131 132 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 -13.97717 -9.92450 -9.92449 -9.89917 -9.89887 -9.89812 -9.89812 -9.89693 -9.89661 -9.88735 -9.88728 -0.88024 -0.77607 -0.69520 -0.69399 -0.67195 -0.64973 -0.56472 -0.53617 -0.52202 -0.49904 -0.47467 -0.46166 -0.40762 -0.40616 -0.39300 -0.38411 -0.36124 -0.33461 -0.33428 -0.32758 -0.31819 -0.30265 -0.30121 -0.28582 -0.27450 -0.22650 -0.22000 -0.17539 -0.03057 -0.02962 0.07825 0.09807 0.10456 0.11242 0.11680 0.12124 0.12538 0.13328 0.13402 0.14810 0.15830 0.16953 0.16996 0.18895 0.19709 0.22167 0.23110 0.23254 0.24228 0.25234 0.26512 0.26985 0.28104 0.28214 0.29265 0.30358 0.31361 0.32967 0.35072 0.35119 0.36931 0.37311 0.38041 0.39472 0.40468 0.41485 0.42548 0.45000 0.45074 0.45848 0.45918 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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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.15958 0.83067 0.85500 0.79032 1.19676 0.87032 0.92790 0.43846 0.07551 0.09988 1.17432 0.81398 0.72807 0.64444 0.86942 0.89666 0.84976 0.08847 0.21802 0.12830 1.17432 0.81398 0.72807 0.64440 0.86944 0.89663 0.84982 0.08842 0.21791 0.12847 1.17429 0.81416 0.72870 0.59597 0.91964 0.86187 0.88410 0.22028 0.10680 0.13489 1.17429 0.81416 0.72870 0.59601 0.91959 0.86186 0.88408 0.22027 0.10680 0.13490 1.17433 0.81377 0.75682 0.36325 0.92138 0.92374 0.77692 -0.09793 -0.16506 0.20243 1.17433 0.81377 0.75682 0.36328 0.92136 0.92374 0.77692 -0.09794 -0.16500 0.20239 1.17431 0.81404 0.74944 0.53567 0.92590 0.95070 0.77553 0.07031 0.22516 0.24480 1.17431 0.81404 0.74945 0.53561 0.92591 0.95070 0.77555 0.07032 0.22514 0.24478 1.17439 0.81414 0.75534 0.51375 0.93336 0.91989 0.76449 0.11588 -0.00114 0.24462 1.17439 0.81414 0.75535 0.51366 0.93340 0.91992 0.76452 0.11581 -0.00118 0.24460 0.52197 0.21048 0.52201 0.21042 0.51838 0.25909 0.51749 0.23628 0.51745 0.23634 0.51842 0.25905 0.51441 0.23678 0.52185 0.22260 0.52185 0.22260 0.52045 0.25132 0.52046 0.25132 -0.8485 0.0000 -0.3383 0.9135 -66.3485 -58.5312 -66.2082 0.0012 -1.6725 0.0001 -2.6525 5.1648 -2.5122 0.0012 -1.6725 0.0001 -35.3849 -0.0021 9.7480 -5.2332 -0.0002 -12.8826 2.6506 0.0013 3.7964 0.0023 -1224.4952 -446.2162 -227.0624 0.0191 -13.2852 -0.0076 -0.0020 9.2381 -0.0048 -269.3884 -278.6495 -125.5692 0.0045 9.2369 0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518006 0.000000 1.518002 2.240083 0.000000 2.349850 1.568442 2.446195 0.000000 2.349837 2.446191 1.568443 1.573089 0.000000 2.387648 1.537968 2.358004 2.496148 2.911077 0.000000 2.387646 2.358007 1.537962 2.911069 2.496156 1.426221 0.000000 3.729632 2.704104 3.706904 3.590321 4.171957 1.402973 2.462023 0.000000 3.729629 3.706908 2.704102 4.171951 3.590341 2.462021 1.402974 2.869974 0.000000 4.693121 3.929800 4.314140 4.679132 4.911160 2.425130 2.810444 1.422633 2.466443 0.000000 4.693121 4.314146 3.929798 4.911150 4.679152 2.810445 2.425133 2.466446 1.422633 1.414460 0.000000 2.204145 1.099463 3.275626 2.266260 3.438302 2.259631 3.341815 3.035438 4.627309 4.404825 5.041260 0.000000 2.204151 3.275632 1.099464 3.438308 2.266250 3.341815 2.259626 4.627308 3.035430 5.041255 4.404820 4.250256 0.000000 3.326904 2.227213 3.228057 1.102721 2.247264 2.689090 3.272216 3.419695 4.323135 4.448331 4.820294 2.769149 4.245880 0.000000 2.755167 2.200942 3.182182 1.102494 2.219189 3.460839 3.916687 4.530841 5.224555 5.710522 5.995450 2.511713 4.041141 1.794779 0.000000 2.755098 3.182138 2.200918 2.219184 1.102495 3.916671 3.460832 5.224543 4.530858 5.995451 5.710540 4.041088 2.511684 2.994759 2.357970 0.000000 3.326906 3.228080 2.227224 2.247265 1.102718 3.272268 2.689137 4.323191 3.419759 4.820357 4.448403 4.245905 2.769131 2.437375 2.994732 1.794786 0.000000 1.036691 2.119472 2.119472 3.298933 3.298924 2.627599 2.627600 3.795230 3.795227 4.660915 4.660914 2.543406 2.543420 4.193569 3.717466 3.717400 4.193579 0.000000 4.282750 3.041484 4.537663 3.939597 4.846012 2.185000 3.463245 1.096286 3.966140 2.191015 3.458447 2.994299 5.521006 3.652282 4.723555 5.852225 5.067360 4.343245 0.000000 4.282745 4.537667 3.041483 4.846012 3.939620 3.463244 2.185000 3.966141 1.096287 3.458445 2.191015 5.521005 2.994287 5.067313 5.852246 4.723584 3.652342 4.343238 5.062215 0.000000 5.718547 4.863806 5.407685 5.615909 5.954972 3.421042 3.906451 2.184638 3.453983 1.096204 2.174661 5.195392 6.131204 5.269698 6.617231 7.047582 5.817989 5.636723 2.519957 4.355999 0.000000 5.718546 5.407691 4.863804 5.954965 5.615932 3.906451 3.421045 3.453986 2.184639 2.174662 1.096204 6.131208 5.195386 5.817927 7.047581 6.617257 5.269775 5.636719 4.356000 2.519958 2.493877 0.000000 2.3717271 0.9844982 0.8432640 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3810 LenP2D= 13954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.66D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -441.603171670443 -441.662346178345 -0.059174507902 -441.775576071650 -0.113229893305 -441.776426594261 -0.000850522611 -441.780483032160 -0.004056437899 -441.780655390846 -0.000172358686 -441.780674487652 -0.000019096806 -441.780676461337 -0.000001973685 -441.780721572193 -0.000045110856 -441.780721777869 -0.000000205676 -441.780721760762 0.000000017107 -441.780721792541 -0.000000031780 -441.780721793941 -0.000000001399 -441.780721794022 -0.000000000082 -441.780721794029 -0.000000000006 -441.780721794 15 4.402224285327e+02 -2.227391541943e+03 7.449471876522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33838280e-01 -1.29067095e-05 -1.33106684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014580816 -0.000042472 0.019200873 0.004710066 -0.009133195 0.002817058 0.004776467 0.009161899 0.002733588 0.004551613 -0.004319728 -0.015172423 0.004541415 0.004303717 -0.015034069 0.007264636 -0.003078307 0.000035335 0.007208538 0.003070973 0.000018994 -0.003191052 -0.009835050 -0.002011941 -0.002990316 0.009846487 -0.001952473 -0.016227192 0.006245446 -0.002409977 -0.016382872 -0.006279893 -0.002462292 0.003317395 -0.004371770 0.001987245 0.003317328 0.004422659 0.002004099 -0.002207159 -0.004315777 -0.003075757 0.002386695 -0.003684250 0.001934455 0.002320897 0.003662985 0.001940221 -0.002223925 0.004339846 -0.003126941 -0.002742458 -0.000003561 0.013515932 -0.000424171 -0.008444435 -0.000269950 -0.000447539 0.008444116 -0.000276526 -0.006062994 -0.002175016 -0.000200223 -0.006076189 0.002185325 -0.000195227 0.019200873 0.006637229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.788640227056 -441.788659556262 -0.000019329206 -441.788659226401 0.000000329861 -441.788660046662 -0.000000820261 -441.788660059953 -0.000000013291 -441.788660062631 -0.000000002678 -441.788660062717 -0.000000000087 -441.788660062746 -0.000000000029 -441.788660062742 0.000000000005 -441.788660063 9 4.394632467868e+02 -2.207414046019e+03 7.354474442018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -13.983541 -9.931610 -9.931604 -9.904532 -9.904427 -9.904192 -9.904043 -9.903665 -9.903376 -9.893742 -9.893679 -0.862351 -0.765651 -0.689133 -0.684955 -0.667107 -0.642755 -0.561335 -0.532514 -0.516864 -0.498189 -0.466222 -0.455821 -0.405035 -0.404286 -0.388348 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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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.15965 0.83064 0.85698 0.80912 1.18441 0.86294 0.91493 0.44479 0.09248 0.10723 1.17440 0.81399 0.72627 0.66476 0.85310 0.88661 0.83712 0.09435 0.21668 0.12422 1.17440 0.81399 0.72627 0.66476 0.85311 0.88656 0.83716 0.09435 0.21662 0.12428 1.17434 0.81419 0.72788 0.61215 0.91463 0.85444 0.87242 0.21295 0.11268 0.12842 1.17434 0.81419 0.72788 0.61215 0.91463 0.85445 0.87241 0.21296 0.11269 0.12841 1.17440 0.81383 0.75460 0.40960 0.90543 0.91188 0.76862 -0.09398 -0.16418 0.20919 1.17440 0.81383 0.75460 0.40960 0.90542 0.91188 0.76862 -0.09398 -0.16417 0.20917 1.17437 0.81408 0.74855 0.55841 0.90945 0.93974 0.76992 0.06625 0.21784 0.25230 1.17437 0.81408 0.74855 0.55841 0.90945 0.93974 0.76992 0.06625 0.21784 0.25230 1.17442 0.81418 0.75511 0.52507 0.92395 0.91489 0.76067 0.11125 -0.00098 0.24877 1.17442 0.81418 0.75511 0.52507 0.92395 0.91490 0.76067 0.11123 -0.00096 0.24876 0.51818 0.22220 0.51818 0.22220 0.51453 0.26512 0.51483 0.24552 0.51483 0.24552 0.51453 0.26512 0.50546 0.24154 0.51622 0.23865 0.51622 0.23865 0.51609 0.26033 0.51609 0.26033 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 N C C C C C C C C C C H H H H H H H H H H H -0.263184 -0.391523 -0.391527 -0.424102 -0.424103 0.310613 0.310620 -0.450892 -0.450892 -0.227334 -0.227335 0.259629 0.259630 0.220346 0.239646 0.239647 0.220346 0.253000 0.245128 0.245127 0.223580 0.223580 0.00000 -3.07959150e-01 3.78544175e-05 -1.31200550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7828 0.0001 -0.3335 0.8508 -66.1411 -58.5454 -66.4975 0.0007 -1.5834 0.0014 -2.4131 5.1826 -2.7695 0.0007 -1.5834 0.0014 -37.8085 -0.0001 10.7006 -4.5113 0.0040 -12.8035 3.3283 -0.0007 3.2902 -0.0002 -1266.2570 -454.7892 -235.4387 0.0304 -17.6355 0.0201 -0.0128 6.6761 -0.0249 -275.6676 -290.3483 -128.7117 0.0048 8.0412 0.0117 0 -441.7886601 6.126E-9 1.631E-4 -1.7940898,3.8531257,-2.0590359,0.0005276,-1.1771859,0.0010212 C01 [X(C10H11N1)] -0.3079592 0.0000379 -0.1312005 @ 0.000387330 -0.000000499 0.000020658 -0.000525678 -0.000075662 0.000260903 -0.000524291 0.000077964 0.000258619 0.000133350 0.000322246 -0.000253286 0.000134953 -0.000322438 -0.000250347 0.000297255 -0.000200458 -0.000000845 0.000294194 0.000198813 0.000000071 0.000163696 -0.000075215 -0.000013806 0.000164685 0.000076227 -0.000013825 -0.000227564 0.000071969 -0.000014552 -0.000226495 -0.000072566 -0.000014332 0.000003895 0.000033414 -0.000067540 0.000003907 -0.000034399 -0.000066708 0.000075030 -0.000047301 0.000052314 -0.000129573 -0.000066951 -0.000015022 -0.000129704 0.000066966 -0.000017043 0.000074346 0.000048098 0.000051751 -0.000003786 0.000000034 0.000052955 -0.000005322 0.000106000 0.000024652 -0.000005304 -0.000106293 0.000024292 0.000022528 0.000002989 -0.000009368 0.000022547 -0.000002936 -0.000009540 134.1137 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000138430 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28355.inp" -scrdir="/scratch/" chk=000138430-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 000138430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 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 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 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 (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| 0.000526 0.000163 0.008160 0.002506 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.717965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.7146450088 132 308 132 39 39 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 22 22 22 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 0 134.1137 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518006 0.000000 1.518002 2.240083 0.000000 2.349851 1.568443 2.446196 0.000000 2.349838 2.446192 1.568443 1.573089 0.000000 2.387648 1.537968 2.358004 2.496148 2.911078 0.000000 2.387646 2.358007 1.537962 2.911069 2.496156 1.426221 0.000000 3.729632 2.704104 3.706904 3.590322 4.171957 1.402973 2.462022 0.000000 3.729629 3.706909 2.704102 4.171951 3.590341 2.462022 1.402974 2.869974 0.000000 4.693122 3.929800 4.314140 4.679133 4.911160 2.425131 2.810445 1.422633 2.466444 0.000000 4.693122 4.314146 3.929798 4.911151 4.679152 2.810445 2.425134 2.466446 1.422633 1.414461 0.000000 2.204145 1.099462 3.275626 2.266260 3.438303 2.259631 3.341815 3.035438 4.627309 4.404826 5.041261 0.000000 2.204150 3.275632 1.099464 3.438308 2.266250 3.341815 2.259626 4.627308 3.035430 5.041255 4.404820 4.250256 0.000000 3.326905 2.227214 3.228057 1.102721 2.247265 2.689090 3.272216 3.419695 4.323135 4.448331 4.820294 2.769150 4.245881 0.000000 2.755167 2.200942 3.182182 1.102494 2.219189 3.460839 3.916686 4.530842 5.224555 5.710523 5.995450 2.511713 4.041141 1.794779 0.000000 2.755098 3.182138 2.200919 2.219184 1.102494 3.916671 3.460832 5.224543 4.530858 5.995451 5.710540 4.041088 2.511684 2.994759 2.357970 0.000000 3.326906 3.228081 2.227224 2.247265 1.102719 3.272268 2.689137 4.323191 3.419759 4.820358 4.448403 4.245905 2.769131 2.437375 2.994732 1.794786 0.000000 1.036691 2.119473 2.119472 3.298933 3.298924 2.627599 2.627600 3.795230 3.795227 4.660916 4.660915 2.543406 2.543420 4.193569 3.717466 3.717400 4.193579 0.000000 4.282751 3.041484 4.537663 3.939597 4.846012 2.185000 3.463245 1.096286 3.966140 2.191015 3.458447 2.994299 5.521006 3.652281 4.723555 5.852225 5.067360 4.343245 0.000000 4.282744 4.537667 3.041483 4.846012 3.939621 3.463244 2.185000 3.966141 1.096287 3.458446 2.191015 5.521005 2.994287 5.067313 5.852246 4.723584 3.652343 4.343238 5.062215 0.000000 5.718548 4.863806 5.407685 5.615909 5.954973 3.421043 3.906452 2.184638 3.453984 1.096204 2.174662 5.195393 6.131204 5.269698 6.617231 7.047582 5.817989 5.636723 2.519957 4.355999 0.000000 5.718547 5.407691 4.863805 5.954965 5.615932 3.906452 3.421046 3.453985 2.184640 2.174662 1.096204 6.131208 5.195386 5.817927 7.047581 6.617258 5.269775 5.636720 4.355999 2.519959 2.493877 0.000000 C10H11N 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 0 134.1137 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22NCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3s6;s6;s7;s8;s9s10;s2;s3;s4;s4;s5;s5;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3717265 0.9844981 0.8432639 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= 3916 NPrTT= 19965 LenC2= 3810 LenP2D= 13954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.66D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -441.628345819584 -441.682209537104 -0.053863717520 -441.784925542696 -0.102716005592 -441.785453969405 -0.000528426709 -441.788492155663 -0.003038186258 -441.788570204417 -0.000078048754 -441.788584243056 -0.000014038639 -441.788587067143 -0.000002824087 -441.788659401273 -0.000072334131 -441.788659613151 -0.000000211877 -441.788659589636 0.000000023515 -441.788659626960 -0.000000037323 -441.788659628743 -0.000000001784 -441.788659628814 -0.000000000070 -441.788659628827 -0.000000000013 -441.788659629 15 4.394632458293e+02 -2.207413948161e+03 7.354473976940e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713832. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.26D-15 1.45D-09 XBig12= 2.31D+02 8.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.26D-15 1.45D-09 XBig12= 4.21D+01 1.57D+00. 66 vectors produced by pass 2 Test12= 5.26D-15 1.45D-09 XBig12= 2.25D-01 6.40D-02. 66 vectors produced by pass 3 Test12= 5.26D-15 1.45D-09 XBig12= 4.53D-05 8.57D-04. 43 vectors produced by pass 4 Test12= 5.26D-15 1.45D-09 XBig12= 1.57D-08 1.92D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.45D-09 XBig12= 1.74D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 5.26D-15 1.45D-09 XBig12= 8.14D-16 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.746 0.000 108.427 -3.888 0.000 70.696 237.995 0.000 220.077 -18.912 0.000 115.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.200S 2017-07-12T15:14:29.000+02:00 -13.98354 -9.93161 -9.93160 -9.90453 -9.90443 -9.90419 -9.90404 -9.90367 -9.90338 -9.89374 -9.89368 -0.86235 -0.76565 -0.68913 -0.68495 -0.66711 -0.64276 -0.56133 -0.53251 -0.51686 -0.49819 -0.46622 -0.45582 -0.40503 -0.40429 -0.38835 -0.37729 -0.35754 -0.33527 -0.32823 -0.32601 -0.31773 -0.30135 -0.29840 -0.28540 -0.27580 -0.22175 -0.21917 -0.17845 -0.03443 -0.03342 0.07238 0.08878 0.10213 0.10523 0.10993 0.11695 0.12444 0.12923 0.13059 0.14268 0.15252 0.16057 0.16571 0.18190 0.19057 0.21407 0.21883 0.22218 0.23712 0.24613 0.25994 0.26730 0.28008 0.28293 0.29057 0.29795 0.30680 0.32304 0.34493 0.34577 0.36094 0.37266 0.37321 0.38474 0.38827 0.41160 0.41721 0.43445 0.43682 0.44574 0.44662 0.46635 0.47732 0.48992 0.50853 0.52091 0.55056 0.55867 0.57320 0.61864 0.64019 0.64795 0.65254 0.66388 0.73035 0.74826 0.80705 0.81355 0.81721 0.91612 0.94094 0.94280 0.94794 0.98583 0.98710 1.01939 1.04898 1.07538 1.09969 1.12987 1.15427 1.17378 1.20454 1.23787 1.27472 1.27783 1.33108 1.43554 1.47504 1.49695 22.31821 22.51575 22.58468 22.59086 22.62322 22.63749 22.67187 22.68640 22.70265 22.80057 31.50486 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 N C C C C C C C C C C H H H H H H H H H H H -0.263185 -0.391522 -0.391526 -0.424102 -0.424104 0.310612 0.310620 -0.450892 -0.450892 -0.227334 -0.227335 0.259629 0.259629 0.220346 0.239646 0.239647 0.220346 0.253000 0.245128 0.245128 0.223580 0.223580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.010184 -0.131893 -0.131896 0.035890 0.035890 0.310612 0.310620 -0.205764 -0.205765 -0.003755 -0.003755 0.00000 3.07826338e-01 3.44256085e-06 -1.31507053e-01 1.32745774e+02 2.11893959e-05 1.08426940e+02 -3.88838197e+00 3.68678641e-05 7.06963465e+01 -12.9514 -5.3567 -0.0007 0.0003 0.0005 9.0977 127.8416 161.6061 244.4680 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 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