Gaussian 09 GINC-KIMIK2035 CBGUSER 000257849 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9912.inp" -scrdir="/scratch/" chk=000257849.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000257849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 3 14 22 5 6 7 8 9 5 10 11 15 8 16 9 17 18 19 12 20 13 21 13 23 24 25 26 27 1.4175 1.4822 1.0213 1.4667 1.4057 1.4064 1.4118 1.4159 1.3416 1.4902 1.4877 1.0956 1.3922 1.0903 1.3906 1.0913 1.0862 1.0866 1.3553 1.0724 1.3555 1.0734 1.4808 1.0739 1.0737 1.1022 1.105 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 1 1 8 5 5 10 2 2 4 2 2 8 2 2 9 3 3 6 3 3 7 4 4 12 4 4 13 10 10 13 11 11 12 1 1 1 25 25 26 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 22 22 6 7 7 8 9 9 10 11 11 4 15 15 8 16 16 9 17 17 6 18 18 7 19 19 12 20 20 13 21 21 13 23 23 12 24 24 25 26 27 26 27 27 118.6435 114.5026 112.1942 119.7023 121.2553 119.0309 122.1841 118.1987 119.4271 125.8493 129.1231 105.0244 125.3044 114.6374 120.0579 120.9249 119.6622 119.4097 120.7924 119.5015 119.7043 119.86 120.5307 119.6037 119.9568 120.3064 119.73 108.4703 122.7895 128.7394 108.5238 122.6645 128.8005 108.9826 128.3188 122.6984 108.9974 128.3112 122.691 113.8425 109.7757 109.1953 108.1915 108.572 107.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 22 22 3 3 3 22 22 22 6 6 7 7 5 5 7 7 5 5 6 6 1 1 9 9 1 1 8 8 10 10 11 11 5 5 11 11 5 5 10 10 2 2 16 16 2 2 17 17 4 4 20 20 4 4 21 21 10 10 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 8 9 8 9 25 26 27 25 26 27 4 15 4 15 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 2 15 2 15 12 20 12 20 13 21 13 21 3 18 3 18 3 19 3 19 13 23 13 23 12 24 12 24 11 24 11 24 25.1498 -159.8921 161.3671 -23.6748 56.7106 -64.7297 178.2155 -80.4463 158.1134 41.0586 -132.3811 47.429 48.8617 -131.3282 -179.7615 0.8949 -0.9766 179.6798 179.4227 -0.0941 0.6573 -178.8595 174.2582 -4.8755 -0.6399 -179.7736 -174.7735 4.2749 0.3276 179.376 -178.2951 1.9043 2.4561 -177.3445 -179.7806 0.516 -0.3841 179.9125 179.5972 0.713 0.2277 -178.6565 0.9743 -179.8839 -179.6805 -0.5386 -0.3426 -179.3965 179.1732 0.1193 0.3906 -179.769 -179.9291 -0.0887 -0.0031 -179.7529 178.7916 -0.9582 -0.2504 179.5164 179.8984 -0.3348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5538 LenP2D= 18832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00606 0.01077 0.01289 0.01343 0.01476 0.01763 0.01801 0.01864 0.01911 0.01924 0.02019 0.02046 0.02069 0.02093 0.02110 0.02125 0.02189 0.02209 0.02595 0.04356 0.04554 0.06996 0.07262 0.14175 0.15837 0.15970 0.15988 0.15998 0.15999 0.16000 0.16001 0.16002 0.16015 0.16065 0.16095 0.16335 0.21980 0.22000 0.22190 0.22883 0.23164 0.23615 0.24171 0.24982 0.25267 0.30407 0.32143 0.32736 0.33119 0.33407 0.33491 0.34004 0.34228 0.34417 0.34785 0.34999 0.35239 0.35443 0.36673 0.36755 0.36883 0.38620 0.40221 0.40929 0.41522 0.43887 0.44203 0.44793 0.45434 0.47082 0.48157 0.49230 0.54391 0.62728 RFO step: Lambda=-9.20129031D-07. 1 2 3 0.00182219 0.00000234 0.00000000 0.00000827 0.00000810 0.00000810 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.62526 2.76220 1.92515 2.75366 2.70137 2.70806 2.69903 2.70764 2.62562 2.79982 2.79097 2.08316 2.65123 2.07427 2.64167 2.06366 2.06777 2.07476 2.61415 2.06567 2.62148 2.05931 2.79069 2.06466 2.06630 2.09488 2.09473 2.08262 2.16430 2.05340 2.06546 2.06246 2.18526 2.03534 2.12901 2.09258 2.06155 2.12541 2.30496 1.85279 2.30545 1.97873 1.99898 2.13947 2.06983 2.07383 2.12117 2.08993 2.07158 2.09484 2.09961 2.08873 2.11373 2.08029 2.08913 1.89409 2.16492 2.22406 1.88336 2.20888 2.18968 1.88918 2.21216 2.18182 1.90526 2.19923 2.17862 1.95041 1.95089 1.90628 1.88521 1.88428 1.88445 -0.00330 3.12844 -3.13724 -0.00550 1.06050 -1.05475 -3.13897 -2.08879 2.07915 -0.00507 -2.98460 0.14771 0.17497 -2.97591 3.13423 0.00395 -0.02380 3.12912 3.14033 0.03334 0.01646 -3.09052 3.14010 0.00081 0.00820 -3.13109 3.13580 -0.01472 -0.01527 3.11740 -3.09183 0.05913 0.05885 -3.07338 3.13838 0.01149 -0.01023 -3.13712 3.13624 0.04656 0.00268 -3.08699 0.01173 -3.13215 -3.14121 -0.00191 0.00264 -3.12998 3.10998 -0.02264 0.01349 -3.13511 3.13974 -0.00886 0.00537 -3.12296 3.09577 -0.03256 -0.01204 3.11648 3.13640 -0.01826 0.00001 0.00003 -0.00008 -0.00030 -0.00007 -0.00007 -0.00007 0.00000 -0.00017 -0.00001 -0.00004 -0.00002 -0.00012 -0.00005 -0.00017 -0.00003 -0.00008 -0.00010 -0.00003 -0.00019 -0.00005 -0.00013 -0.00014 -0.00018 -0.00017 -0.00006 0.00001 0.00000 0.00002 0.00006 -0.00008 0.00009 -0.00010 0.00001 0.00008 -0.00008 0.00001 0.00012 -0.00009 -0.00003 -0.00018 0.00010 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00007 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00005 0.00003 0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00000 -0.00005 0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00008 0.00003 0.00002 -0.00003 0.00008 0.00004 0.00003 -0.00014 -0.00005 -0.00003 -0.00008 -0.00005 0.00001 -0.00011 -0.00001 -0.00003 -0.00001 -0.00006 -0.00004 0.00004 -0.00002 -0.00005 0.00008 -0.00011 0.00004 -0.00004 -0.00006 -0.00011 -0.00010 0.00001 -0.00004 0.00000 -0.00006 -0.00001 -0.00006 0.00046 -0.00053 0.00007 0.00002 -0.00006 0.00004 0.00043 -0.00056 0.00013 -0.00080 0.00051 0.00029 -0.00007 0.00007 0.00000 -0.00004 -0.00019 0.00022 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00010 0.00023 -0.00014 -0.00009 -0.00010 0.00018 0.00004 -0.00015 0.00011 0.00002 -0.00010 0.00007 0.00024 -0.00019 -0.00003 -0.00001 0.00006 -0.00007 0.00194 0.00165 -0.00250 -0.00279 0.00010 0.00008 0.00031 0.00454 0.00452 0.00475 0.00246 0.00290 0.00216 0.00260 -0.00029 -0.00029 -0.00002 -0.00002 0.00018 0.00034 -0.00012 0.00004 -0.00022 -0.00012 0.00007 0.00017 0.00008 -0.00006 -0.00020 -0.00034 0.00103 0.00058 0.00122 0.00077 0.00066 0.00028 0.00051 0.00012 0.00010 -0.00003 0.00027 0.00013 0.00004 -0.00006 0.00005 -0.00006 0.00024 0.00037 0.00006 0.00020 -0.00104 -0.00025 -0.00063 0.00017 -0.00090 0.00007 -0.00079 0.00018 0.00124 0.00028 0.00046 -0.00050 -0.00013 -0.00005 -0.00020 -0.00063 -0.00007 0.00004 -0.00001 0.00007 0.00005 -0.00009 -0.00010 -0.00001 -0.00018 -0.00005 -0.00028 -0.00017 -0.00016 -0.00015 0.00006 -0.00030 0.00005 -0.00028 -0.00046 -0.00026 -0.00025 -0.00013 0.00003 0.00002 0.00023 0.00020 -0.00043 -0.00018 0.00036 -0.00017 0.00032 -0.00024 -0.00009 -0.00017 0.00033 -0.00017 0.00044 -0.00007 -0.00036 0.00013 -0.00016 0.00003 0.00011 -0.00015 0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00009 0.00037 -0.00047 0.00008 0.00045 -0.00051 -0.00001 -0.00036 0.00038 0.00001 -0.00033 0.00031 -0.00012 0.00026 0.00033 -0.00013 -0.00026 -0.00011 0.00062 0.00038 0.00081 0.00058 -0.00407 -0.00400 -0.00425 -0.00426 -0.00419 -0.00444 -0.00288 -0.00300 -0.00356 -0.00368 -0.00058 -0.00096 0.00005 -0.00034 0.00096 0.00063 0.00029 -0.00004 0.00035 0.00082 0.00058 0.00105 -0.00003 -0.00012 -0.00025 -0.00034 0.00019 0.00031 0.00049 0.00060 0.00024 0.00077 0.00001 0.00055 -0.00003 -0.00039 0.00023 -0.00012 -0.00049 -0.00095 -0.00010 -0.00057 -0.00019 -0.00010 0.00013 0.00022 -0.00023 0.00058 -0.00078 0.00004 -0.00038 -0.00008 0.00001 0.00030 0.00039 0.00009 -0.00041 -0.00070 -0.00005 -0.00001 -0.00017 -0.00077 -0.00012 0.00002 -0.00010 0.00002 0.00007 -0.00021 -0.00011 -0.00005 -0.00019 -0.00011 -0.00031 -0.00014 -0.00018 -0.00020 0.00015 -0.00041 0.00009 -0.00032 -0.00052 -0.00037 -0.00035 -0.00013 -0.00001 0.00002 0.00022 0.00024 -0.00044 0.00028 -0.00017 -0.00010 0.00034 -0.00029 -0.00005 0.00027 -0.00023 -0.00004 -0.00036 0.00043 -0.00007 0.00006 -0.00009 0.00003 0.00007 -0.00034 0.00027 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00060 -0.00061 0.00000 0.00036 -0.00033 0.00003 -0.00052 0.00049 0.00003 -0.00042 0.00038 0.00012 0.00007 0.00030 -0.00014 -0.00019 -0.00018 0.00255 0.00202 -0.00168 -0.00220 -0.00397 -0.00393 -0.00394 0.00028 0.00033 0.00032 -0.00042 -0.00010 -0.00140 -0.00107 -0.00086 -0.00126 0.00003 -0.00036 0.00114 0.00098 0.00017 0.00001 0.00013 0.00070 0.00064 0.00122 0.00005 -0.00018 -0.00045 -0.00068 0.00122 0.00089 0.00170 0.00138 0.00090 0.00104 0.00052 0.00067 0.00007 -0.00041 0.00050 0.00002 -0.00045 -0.00102 -0.00005 -0.00062 0.00004 0.00028 0.00019 0.00043 -0.00128 0.00034 -0.00142 0.00020 -0.00127 -0.00001 -0.00077 0.00049 0.00163 0.00038 0.00005 -0.00120 2.62521 2.76219 1.92499 2.75289 2.70125 2.70808 2.69893 2.70766 2.62568 2.79962 2.79086 2.08312 2.65104 2.07417 2.64136 2.06352 2.06759 2.07456 2.61430 2.06526 2.62156 2.05900 2.79017 2.06430 2.06595 2.09476 2.09473 2.08264 2.16452 2.05364 2.06502 2.06274 2.18509 2.03525 2.12935 2.09229 2.06150 2.12568 2.30473 1.85275 2.30509 1.97916 1.99891 2.13954 2.06974 2.07386 2.12123 2.08960 2.07185 2.09484 2.09965 2.08869 2.11373 2.08033 2.08909 1.89409 2.16553 2.22345 1.88336 2.20923 2.18935 1.88921 2.21165 2.18232 1.90528 2.19881 2.17900 1.95053 1.95096 1.90658 1.88508 1.88409 1.88427 -0.00075 3.13047 -3.13892 -0.00770 1.05653 -1.05868 3.14028 -2.08850 2.07947 -0.00476 -2.98502 0.14761 0.17357 -2.97698 3.13336 0.00270 -0.02377 3.12875 3.14147 0.03432 0.01664 -3.09052 3.14023 0.00151 0.00884 -3.12988 3.13585 -0.01490 -0.01572 3.11672 -3.09061 0.06002 0.06055 -3.07200 3.13928 0.01254 -0.00971 -3.13645 3.13630 0.04615 0.00318 -3.08698 0.01128 -3.13317 -3.14126 -0.00253 0.00268 -3.12971 3.11017 -0.02222 0.01222 -3.13477 3.13832 -0.00866 0.00410 -3.12297 3.09499 -0.03207 -0.01041 3.11685 3.13646 -0.01946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000063 0.009780 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108903e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 3 14 22 5 6 7 8 9 5 10 11 15 8 16 9 17 18 19 12 20 13 21 13 23 24 25 26 27 1.3892 1.4617 1.0187 1.4572 1.4295 1.433 1.4283 1.4328 1.3894 1.4816 1.4769 1.1024 1.403 1.0977 1.3979 1.092 1.0942 1.0979 1.3833 1.0931 1.3872 1.0897 1.4768 1.0926 1.0934 1.1086 1.1085 1.1021 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 3 3 14 5 5 6 1 1 8 5 5 10 2 2 4 2 2 8 2 2 9 3 3 6 3 3 7 4 4 12 4 4 13 10 10 13 11 11 12 1 1 1 25 25 26 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 22 22 6 7 7 8 9 9 10 11 11 4 15 15 8 16 16 9 17 17 6 18 18 7 19 19 12 20 20 13 21 21 13 23 23 12 24 24 25 26 27 26 27 27 124.0055 117.6512 118.342 118.17 125.206 116.6165 121.9835 119.8963 118.1179 121.7771 132.0642 106.1571 132.0923 113.3729 114.5329 122.5828 118.5923 118.8218 121.5339 119.7443 118.6929 120.0253 120.2989 119.6757 121.108 119.1919 119.6982 108.5236 124.041 127.4293 107.9086 126.5593 125.4596 108.2418 126.7475 125.0093 109.1631 126.0067 124.8255 111.7504 111.7777 109.2218 108.0147 107.9615 107.971 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 14 14 22 22 3 3 3 22 22 22 6 6 7 7 5 5 7 7 5 5 6 6 1 1 9 9 1 1 8 8 10 10 11 11 5 5 11 11 5 5 10 10 2 2 16 16 2 2 17 17 4 4 20 20 4 4 21 21 10 10 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 8 9 8 9 25 26 27 25 26 27 4 15 4 15 8 16 8 16 9 17 9 17 6 18 6 18 7 19 7 19 2 15 2 15 12 20 12 20 13 21 13 21 3 18 3 18 3 19 3 19 13 23 13 23 12 24 12 24 11 24 11 -0.1889 179.2466 -179.7506 -0.3151 60.7624 -60.4326 180.1504 -119.6787 119.1263 -0.2907 -171.005 8.463 10.0251 -170.5069 179.578 0.2266 -1.3635 179.2851 179.9275 1.9103 0.9433 -177.0739 179.9146 0.0465 0.4695 -179.3985 179.6681 -0.8431 -0.8748 178.6139 -177.1489 3.3879 3.3716 -176.0916 179.816 0.6586 -0.5863 -179.7437 179.6931 2.6677 0.1537 -176.8716 0.672 -179.4592 -179.9781 -0.1092 0.1514 -179.3348 178.1888 -1.2974 0.7731 -179.6283 179.8939 -0.5075 0.3077 -178.9322 177.3743 -1.8656 -0.69 178.5609 179.7027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231699 0.000000 1.417499 2.817648 0.000000 6.585561 2.495104 5.187390 0.000000 5.697678 1.466736 4.284220 1.341578 0.000000 3.736139 1.405695 2.426618 3.623115 2.484048 0.000000 3.706568 1.406425 2.429957 3.121501 2.503993 2.423389 0.000000 2.476728 2.434282 1.411761 4.834253 3.768728 1.392214 2.803985 0.000000 2.431193 2.431904 1.415864 4.466653 3.779558 2.800707 1.390582 2.441697 0.000000 8.055877 3.893275 6.651049 1.490154 2.522306 4.921665 4.556523 6.214073 5.925564 0.000000 6.628032 3.128682 5.326535 1.487743 2.555782 4.289952 3.247870 5.253891 4.437862 2.362910 0.000000 8.750184 4.792633 7.384536 2.310250 3.598514 5.891329 5.212857 7.093810 6.536625 1.355349 2.310195 0.000000 7.964194 4.427725 6.677586 2.309174 3.613233 5.572687 4.558521 6.589052 5.750875 2.309829 1.355543 1.480772 0.000000 1.482245 5.154340 2.494133 7.518874 6.588057 4.318940 4.911865 2.932622 3.757846 8.970698 7.595669 9.692894 8.925844 0.000000 6.214310 2.166006 4.833889 2.114879 1.095638 2.775208 3.325396 4.118099 4.506749 2.775467 3.524470 4.059212 4.408360 7.023572 0.000000 4.619674 2.163738 3.412695 3.834382 2.691976 1.090322 3.412519 2.148920 3.891029 4.920552 4.704547 5.984280 5.873443 4.966959 2.651085 0.000000 4.579314 2.163443 3.418969 2.946435 2.721875 3.412136 1.091264 3.895202 2.151392 4.247553 2.860775 4.734398 4.030948 5.869519 3.600648 4.313878 0.000000 2.732839 3.413555 2.175035 5.728787 4.630820 2.147570 3.890099 1.086170 3.431435 7.047792 6.197749 7.965114 7.508411 2.621821 4.835998 2.464206 4.981282 0.000000 2.653555 3.413129 2.176732 5.176818 4.650073 3.887237 2.147826 3.429720 1.086623 6.596943 4.942562 7.073946 6.171646 4.080041 5.419301 4.977548 2.470206 4.336584 0.000000 8.555959 4.326363 7.143019 2.258611 2.862660 5.215067 5.150640 6.571659 6.518232 1.072365 3.391571 2.192257 3.360541 9.431320 2.686039 5.046993 4.924535 7.331699 7.251039 0.000000 5.858574 2.959479 4.647456 2.255983 2.916861 4.045354 2.761258 4.767038 3.732410 3.392259 1.073425 3.362031 2.193917 6.830688 3.995060 4.641807 2.456874 5.727298 4.152042 4.381923 0.000000 1.021307 4.743734 2.062327 6.938802 6.191230 4.482867 3.950217 3.334588 2.568517 8.420833 6.789771 8.993353 8.083198 2.093754 6.818216 5.440635 4.651458 3.699200 2.371008 9.007539 5.928540 0.000000 9.821773 5.854059 8.458162 3.362398 4.614980 6.932721 6.270141 8.154557 7.594674 2.189771 3.322172 1.073880 2.250328 10.761649 4.965136 6.967203 5.743153 9.009236 8.099768 2.692265 4.339599 10.051546 0.000000 8.546289 5.316840 7.335593 3.360949 4.635324 6.444960 5.284050 7.359976 6.361598 3.321633 2.189747 2.250125 1.073728 9.504316 5.470238 6.795571 4.690864 8.279213 6.656516 4.337837 2.693845 8.562800 2.640834 0.000000 2.175486 5.226051 2.825796 7.429823 6.605885 4.355168 5.083359 3.064607 4.041875 8.869813 7.396869 9.510454 8.684524 1.102216 7.112046 4.923888 6.045198 2.704549 4.430777 9.384866 6.600027 2.635681 10.561876 9.204986 0.000000 2.127567 5.196382 2.820251 7.625860 6.565330 4.160095 5.195329 2.809260 4.200893 9.021887 7.906394 9.867827 9.248364 1.105046 6.833949 4.628986 6.219856 2.181523 4.695370 9.365127 7.254455 2.970979 10.932936 9.919490 1.787879 0.000000 2.118304 6.163604 3.404825 8.526765 7.614447 5.391404 5.787141 4.003905 4.527339 9.991557 8.540387 10.683184 9.862703 1.102517 8.059640 6.054694 6.676502 3.684825 4.632772 10.469713 7.726831 2.338543 11.752495 10.394651 1.790113 1.774983 0.000000 2.4247787 0.2867284 0.2703694 -9.90405 -9.90246 -9.90078 -9.90055 -9.89923 -9.88313 -9.88190 -9.87785 -9.87700 -0.85823 -0.78476 -0.77047 -0.70949 -0.68369 -0.65901 -0.62691 -0.62164 -0.56832 -0.55566 -0.52678 -0.48731 -0.47660 -0.46305 -0.45021 -0.44198 -0.40953 -0.39925 -0.39220 -0.38414 -0.37865 -0.35432 -0.34916 -0.34318 -0.33733 -0.32558 -0.31523 -0.30755 -0.30227 -0.28520 -0.26520 -0.23007 -0.22015 -0.17838 -0.17256 -0.08390 -0.03627 -0.01498 0.04997 0.05301 0.07036 0.08657 0.09347 0.10260 0.11758 0.12811 0.13256 0.14617 0.14939 0.15270 0.15837 0.16218 0.16863 0.17279 0.18483 0.19220 0.20286 0.21330 0.22164 0.22411 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15924 0.83107 0.82507 0.77305 0.96209 1.16002 0.95363 0.14636 0.44099 0.13646 1.17428 0.81397 0.75314 0.39507 0.90823 0.80849 0.91807 -0.11443 0.18355 -0.23822 1.17443 0.81406 0.76961 0.32745 0.83221 0.79016 0.94407 -0.09942 0.18405 -0.16438 1.17443 0.81395 0.76315 0.40602 0.92463 0.82964 0.83911 -0.14633 -0.03039 -0.02037 1.17439 0.81385 0.75546 0.58876 0.93632 0.81846 0.85668 0.05199 0.22596 0.23141 1.17437 0.81398 0.75160 0.55933 0.91477 0.76725 0.94120 0.07586 0.22187 0.18634 1.17438 0.81397 0.75485 0.53877 0.93016 0.76483 0.92698 0.13097 0.23151 0.11989 1.17428 0.81409 0.74677 0.51691 0.92848 0.81371 0.91055 0.11680 0.25785 0.06921 1.17430 0.81409 0.74624 0.53050 0.91822 0.80710 0.92251 0.10881 0.25440 0.15033 1.17437 0.81410 0.75239 0.52364 0.88754 0.86457 0.87190 0.09663 0.22595 0.21845 1.17435 0.81404 0.75099 0.54211 0.94844 0.84099 0.83954 0.11469 0.18529 0.20312 1.17442 0.81417 0.75856 0.50911 0.94716 0.82694 0.83463 0.16513 0.12382 0.12024 1.17443 0.81414 0.75921 0.51525 0.91927 0.84112 0.84629 0.01711 0.20170 0.20004 1.17426 0.81442 0.73303 0.70181 0.88307 0.91037 0.89210 0.17652 0.19122 0.17605 0.51652 0.24075 0.51890 0.24022 0.51718 0.21386 0.51983 0.24477 0.51958 0.25118 0.52294 0.22492 0.52251 0.20727 0.50383 0.21698 0.52327 0.23366 0.52339 0.23318 0.51322 0.25944 0.51285 0.25235 0.51251 0.25870 -3.7911 0.9746 -0.1891 3.9190 -69.0381 -85.2942 -74.9992 -7.9592 2.0979 -4.2131 7.4058 -8.8504 1.4446 -7.9592 2.0979 -4.2131 -55.8882 -13.1187 1.3612 6.4091 33.2171 -10.2160 -14.2037 -5.1388 0.3472 -9.7110 -4125.1804 -292.9222 -466.1245 -70.0409 82.0394 67.2892 39.0668 91.5847 38.7166 -846.0911 -809.1022 -126.7701 -49.6281 22.1096 19.5114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276646 0.000000 1.389227 2.887674 0.000000 6.779251 2.601566 5.409047 0.000000 5.731960 1.457172 4.342741 1.389416 0.000000 3.733806 1.429502 2.452265 3.821266 2.476607 0.000000 3.724800 1.433044 2.465117 3.223477 2.566072 2.435704 0.000000 2.464110 2.484321 1.428265 5.062569 3.786620 1.402969 2.828940 0.000000 2.442786 2.470465 1.432822 4.613777 3.834050 2.806003 1.397911 2.453946 0.000000 8.177984 3.921246 6.794444 1.481602 2.508738 4.954069 4.689279 6.292260 6.074887 0.000000 7.063746 3.356324 5.782898 1.476918 2.619420 4.746229 3.358939 5.783018 4.692632 2.365220 0.000000 9.059447 4.927353 7.704959 2.326173 3.640247 6.112112 5.404191 7.384392 6.796780 1.383350 2.334563 0.000000 8.450563 4.654647 7.167191 2.316398 3.682806 6.003575 4.741359 7.115440 6.071230 2.318073 1.387225 1.476768 0.000000 1.461695 5.251561 2.517509 7.838055 6.661336 4.365644 4.981625 2.963231 3.814809 9.162969 8.290206 10.156204 9.673132 0.000000 6.211459 2.147803 4.846600 2.101809 1.102362 2.586689 3.483433 3.988204 4.614159 2.640714 3.528218 3.974810 4.378568 6.948254 0.000000 4.618061 2.179494 3.440650 4.037744 2.662129 1.097659 3.432680 2.158237 3.903651 4.902150 5.200844 6.183504 6.329203 5.007696 2.298137 0.000000 4.588964 2.190661 3.443930 2.988729 2.825570 3.434001 1.092039 3.920355 2.147688 4.435284 2.672975 4.891729 4.009551 5.930475 3.884973 4.347667 0.000000 2.726174 3.466045 2.194124 5.976156 4.641217 2.164649 3.923054 1.094216 3.453885 7.109299 6.799529 8.274271 8.105872 2.638439 4.640934 2.473896 5.014459 0.000000 2.672133 3.460393 2.189274 5.308965 4.725569 3.903795 2.163407 3.449168 1.097914 6.783535 5.110378 7.344051 6.439844 4.133507 5.592509 5.001414 2.466254 4.365159 0.000000 8.554631 4.291635 7.166803 2.281057 2.838608 5.070721 5.294935 6.463853 6.633228 1.093105 3.416892 2.224105 3.384615 9.407484 2.516384 4.783203 5.217761 7.156046 7.444591 0.000000 6.479539 3.325061 5.297012 2.299171 3.061191 4.732532 2.880492 5.551155 4.065476 3.423742 1.089742 3.387975 2.205881 7.791537 4.110065 5.386527 1.997658 6.616797 4.305108 4.443038 0.000000 1.018748 4.821924 2.069159 7.181133 6.269451 4.520379 3.990887 3.365271 2.598493 8.626681 7.267859 9.391121 8.640317 2.142019 6.873244 5.481982 4.673449 3.735265 2.385839 9.104395 6.559246 0.000000 10.145866 5.986072 8.786988 3.389454 4.653436 7.124900 6.494662 8.425817 7.887732 2.217182 3.378061 1.092573 2.286021 11.227456 4.854182 7.115276 5.966217 9.286930 8.424641 2.701416 4.392932 10.482770 0.000000 9.126289 5.570494 7.904157 3.378516 4.716679 6.954079 5.458106 7.988821 6.708890 3.363335 2.214373 2.284899 1.093440 10.411825 5.459853 7.349363 4.596189 9.010081 6.928027 4.396397 2.662384 9.215793 2.728079 0.000000 2.136908 5.335966 2.871874 7.889242 6.680764 4.325508 5.247383 2.982217 4.215356 9.165720 8.415754 10.198212 9.781717 1.108565 6.884399 4.831167 6.243521 2.460846 4.661766 9.357144 7.969877 2.886113 11.254402 10.550000 0.000000 2.137183 5.336412 2.870186 7.928653 6.682000 4.322415 5.242311 2.980703 4.207528 9.179878 8.516384 10.247633 9.880684 1.108485 6.845437 4.828349 6.226987 2.460330 4.645593 9.328772 8.118100 2.883665 11.296946 10.679352 1.793798 0.000000 2.100434 6.239389 3.402032 8.800563 7.672174 5.435967 5.817024 4.038609 4.540054 10.160197 9.151139 11.103712 10.538337 1.102077 8.011250 6.106999 6.687412 3.735126 4.627484 10.448698 8.571177 2.312653 12.184202 11.220667 1.788014 1.788058 0.000000 2.7848718 0.2665370 0.2442001 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5475 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.02D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.890643778251 -556.972360571263 -0.081716793012 -557.089103509450 -0.116742938187 -556.912145639033 0.176957870418 -557.093715514269 -0.181569875237 -557.113892396790 -0.020176882521 -557.114122876070 -0.000230479280 -557.114136535499 -0.000013659429 -557.114138067984 -0.000001532485 -557.114124688260 0.000013379724 -557.114124648987 0.000000039272 -557.114124808752 -0.000000159765 -557.114124854594 -0.000000045842 -557.114124872294 -0.000000017700 -557.114124872724 -0.000000000430 -557.114124872759 -0.000000000035 -557.114124872770 -0.000000000010 -557.114124873 17 5.547381025656e+02 -2.838200280965e+03 9.541999707376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49154051e+00 3.83452399e-01 -7.43940411e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001644280 0.016261198 0.011013414 0.012335414 -0.004225374 0.005393460 -0.018175947 -0.003750693 -0.011780611 0.039881731 0.012561785 -0.017442248 -0.027036819 -0.010805125 0.013464001 -0.000915926 -0.003304916 0.006002412 0.003315349 0.002828986 -0.010592895 -0.005902396 0.002473817 0.003389667 0.000034708 0.000009518 -0.000208473 -0.021024706 -0.006152838 0.006396952 -0.019687765 -0.009999389 0.009418318 0.003860183 0.012272090 -0.013290159 0.018200021 -0.004101314 0.003254615 -0.003933164 -0.011631625 -0.000949405 0.004055369 0.000465493 0.004688337 0.001579573 0.000033232 0.003700724 0.001806606 -0.001292194 -0.001264878 -0.003162334 0.001463686 0.003582542 -0.003364583 -0.000582776 -0.006156312 0.005490204 -0.009430753 0.009717805 -0.008281211 0.007508764 -0.006150547 0.001099338 -0.003944700 -0.004075011 0.013536421 -0.001632765 0.001893996 0.002598202 0.009821804 -0.009489667 0.003142258 0.004651150 0.000756862 -0.000942632 0.000767925 -0.000592349 -0.000152171 -0.000264986 -0.000680550 0.039881731 0.009490879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.128650386379 -557.128688174112 -0.000037787733 -557.128691594984 -0.000003420872 -557.128685452258 0.000006142726 -557.128692172193 -0.000006719935 -557.128692369318 -0.000000197125 -557.128692402332 -0.000000033015 -557.128692405809 -0.000000003476 -557.128692405998 -0.000000000189 -557.128692406018 -0.000000000020 -557.128692406013 0.000000000005 -557.128692406 11 5.541643207462e+02 -2.812263088505e+03 9.415268534110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.032771 -9.960846 -9.944365 -9.911623 -9.911419 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15905 0.83130 0.81169 0.72440 0.94712 1.20496 0.97389 0.10913 0.47884 0.16713 1.17432 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0.95513 0.88465 0.14813 0.21646 0.16158 0.51650 0.26145 0.51605 0.25841 0.51819 0.25515 0.51664 0.24562 0.51504 0.26919 0.51468 0.24974 0.51816 0.26472 0.49760 0.19951 0.51514 0.25381 0.51551 0.25521 0.51011 0.25416 0.51015 0.25453 0.51208 0.26277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.407502 0.486439 0.460864 0.407183 -0.418026 -0.417019 -0.312096 -0.386279 -0.435897 -0.425008 -0.381829 -0.284609 -0.292096 -0.634016 0.222047 0.225547 0.226658 0.237737 0.215773 0.235576 0.217121 0.302893 0.231052 0.229280 0.235732 0.235318 0.225155 0.00000 -2.54887166e+00 1.68556701e-01 -5.74615897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4786 0.4284 -0.1461 6.4944 -62.8047 -89.5502 -73.0993 -3.8777 3.0312 -5.0082 12.3467 -14.3988 2.0521 -3.8777 3.0312 -5.0082 -140.5755 -33.2364 3.8135 -5.3180 5.7579 -11.2731 -10.5649 -7.2305 2.2410 -3.2533 -4306.0823 -178.8762 -527.6612 18.6634 160.7196 138.8017 62.7942 147.5599 30.4588 -956.1324 -866.5433 -126.8093 -40.7548 49.1168 34.9572 0 -557.1286924 5.338E-9 9.16E-5 9.1794942,-10.7051657,1.5256715,-2.882995,2.253601,-3.7234628 C01 [X(C13H13N1)] -2.5488717 0.1685567 -0.0574616 @ 0.000112232 -0.000093235 -0.000178402 0.000218708 -0.000203824 0.000028693 0.000030611 0.000042398 0.000194789 -0.000130689 -0.000058357 0.000038747 -0.000141445 0.000155052 -0.000063203 -0.000079981 0.000070632 -0.000042399 -0.000143452 0.000034882 -0.000037892 0.000064330 0.000011421 0.000015700 0.000098402 0.000009533 -0.000073848 -0.000029561 -0.000149474 0.000113491 -0.000069086 0.000137976 -0.000021084 0.000120274 0.000241678 -0.000046856 0.000107365 -0.000191374 -0.000058868 0.000026005 0.000099869 -0.000015290 0.000013557 0.000035623 -0.000010631 -0.000002762 -0.000004803 -0.000053723 0.000020254 0.000008258 0.000059031 0.000046591 -0.000038181 -0.000069354 0.000029464 -0.000022215 0.000088255 0.000047847 0.000028894 -0.000198979 0.000097142 -0.000038468 0.000074899 -0.000052290 0.000017945 0.000099143 -0.000182560 -0.000009000 0.000020416 -0.000122353 -0.000034665 0.000125448 -0.000034220 -0.000054175 -0.000030222 -0.000020053 -0.000005491 0.000004380 -0.000024330 0.000009101 0.000037760 170.14579999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000257849 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10510.inp" -scrdir="/scratch/" chk=000257849-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000097 0.058369 0.019181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.235714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.4432458665 166 388 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276646 0.000000 1.389227 2.887674 0.000000 6.779251 2.601565 5.409046 0.000000 5.731960 1.457172 4.342741 1.389416 0.000000 3.733806 1.429503 2.452265 3.821266 2.476608 0.000000 3.724800 1.433044 2.465116 3.223477 2.566072 2.435704 0.000000 2.464109 2.484321 1.428264 5.062569 3.786620 1.402969 2.828939 0.000000 2.442786 2.470465 1.432822 4.613777 3.834049 2.806003 1.397910 2.453946 0.000000 8.177983 3.921246 6.794444 1.481602 2.508738 4.954070 4.689279 6.292261 6.074886 0.000000 7.063745 3.356324 5.782898 1.476918 2.619420 4.746229 3.358939 5.783018 4.692632 2.365219 0.000000 9.059447 4.927353 7.704958 2.326174 3.640247 6.112113 5.404191 7.384392 6.796780 1.383349 2.334562 0.000000 8.450563 4.654647 7.167190 2.316398 3.682806 6.003575 4.741359 7.115440 6.071230 2.318072 1.387225 1.476767 0.000000 1.461695 5.251561 2.517509 7.838054 6.661336 4.365644 4.981624 2.963231 3.814809 9.162969 8.290206 10.156204 9.673131 0.000000 6.211458 2.147803 4.846599 2.101808 1.102361 2.586689 3.483433 3.988205 4.614158 2.640714 3.528217 3.974809 4.378567 6.948254 0.000000 4.618061 2.179495 3.440650 4.037744 2.662129 1.097659 3.432681 2.158238 3.903651 4.902150 5.200844 6.183504 6.329204 5.007696 2.298137 0.000000 4.588963 2.190661 3.443929 2.988730 2.825570 3.434002 1.092039 3.920355 2.147688 4.435284 2.672975 4.891730 4.009552 5.930475 3.884973 4.347668 0.000000 2.726174 3.466045 2.194124 5.976156 4.641217 2.164649 3.923054 1.094216 3.453885 7.109299 6.799529 8.274271 8.105872 2.638439 4.640934 2.473896 5.014459 0.000000 2.672133 3.460393 2.189275 5.308965 4.725569 3.903795 2.163407 3.449168 1.097914 6.783535 5.110378 7.344051 6.439844 4.133507 5.592509 5.001415 2.466254 4.365159 0.000000 8.554631 4.291635 7.166803 2.281057 2.838608 5.070722 5.294935 6.463853 6.633228 1.093105 3.416892 2.224105 3.384615 9.407484 2.516384 4.783203 5.217762 7.156047 7.444591 0.000000 6.479539 3.325062 5.297012 2.299171 3.061191 4.732533 2.880493 5.551156 4.065476 3.423742 1.089742 3.387975 2.205881 7.791537 4.110065 5.386528 1.997659 6.616797 4.305109 4.443038 0.000000 1.018748 4.821924 2.069159 7.181133 6.269451 4.520379 3.990887 3.365271 2.598493 8.626681 7.267859 9.391121 8.640317 2.142019 6.873244 5.481982 4.673449 3.735265 2.385839 9.104395 6.559246 0.000000 10.145865 5.986072 8.786988 3.389455 4.653436 7.124901 6.494663 8.425817 7.887731 2.217182 3.378061 1.092573 2.286021 11.227456 4.854182 7.115276 5.966217 9.286931 8.424641 2.701416 4.392931 10.482770 0.000000 9.126289 5.570495 7.904157 3.378517 4.716679 6.954079 5.458106 7.988822 6.708890 3.363334 2.214374 2.284899 1.093440 10.411825 5.459852 7.349363 4.596189 9.010081 6.928027 4.396398 2.662384 9.215793 2.728078 0.000000 2.136908 5.335966 2.871874 7.889242 6.680765 4.325508 5.247383 2.982217 4.215356 9.165720 8.415754 10.198212 9.781717 1.108565 6.884399 4.831167 6.243521 2.460846 4.661767 9.357144 7.969878 2.886113 11.254402 10.550000 0.000000 2.137183 5.336412 2.870186 7.928653 6.682000 4.322415 5.242311 2.980703 4.207528 9.179878 8.516384 10.247632 9.880684 1.108486 6.845437 4.828349 6.226987 2.460329 4.645593 9.328772 8.118101 2.883665 11.296945 10.679352 1.793799 0.000000 2.100435 6.239389 3.402032 8.800563 7.672174 5.435967 5.817024 4.038609 4.540055 10.160197 9.151139 11.103712 10.538338 1.102078 8.011250 6.107000 6.687412 3.735126 4.627485 10.448698 8.571177 2.312653 12.184202 11.220668 1.788015 1.788059 0.000000 C13H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s4;s2;s2;s3s6;s3s7;s4;s4;s10;s11s12;s1;s5;s6;s7;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7848723 0.2665370 0.2442001 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= 6105 NPrTT= 31209 LenC2= 5475 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.02D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.897833162800 -556.951809126656 -0.053975963856 -557.048994217598 -0.097185090941 -556.748059576539 0.300934641059 -557.099091911119 -0.351032334581 -557.125662361138 -0.026570450018 -557.128411134971 -0.002748773833 -557.128645134657 -0.000233999686 -557.128700095120 -0.000054960463 -557.128704037296 -0.000003942176 -557.128717665154 -0.000013627858 -557.128717712926 -0.000000047772 -557.128717730977 -0.000000018051 -557.128717857712 -0.000000126735 -557.128717874988 -0.000000017276 -557.128717875302 -0.000000000315 -557.128717875377 -0.000000000075 -557.128717875380 -0.000000000003 -557.128717875 18 5.541641496380e+02 -2.812262662962e+03 9.415265495823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407290. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.82D-15 1.19D-09 XBig12= 2.19D+03 4.37D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.82D-15 1.19D-09 XBig12= 3.74D+02 3.74D+00. 81 vectors produced by pass 2 Test12= 6.82D-15 1.19D-09 XBig12= 2.14D+00 1.76D-01. 81 vectors produced by pass 3 Test12= 6.82D-15 1.19D-09 XBig12= 1.09D-03 4.26D-03. 53 vectors produced by pass 4 Test12= 6.82D-15 1.19D-09 XBig12= 9.83D-08 3.75D-05. 8 vectors produced by pass 5 Test12= 6.82D-15 1.19D-09 XBig12= 1.21D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.19D-09 XBig12= 1.85D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.794 5.127 138.925 -0.111 -0.583 63.482 882.399 28.749 294.900 -3.678 -1.291 94.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.500S 2018-02-22T17:30:17.000+01:00 -14.03277 -9.96085 -9.94437 -9.91162 -9.91143 -9.91117 -9.90987 -9.90934 -9.90701 -9.89612 -9.88039 -9.87641 -9.87353 -9.87334 -0.87169 -0.77790 -0.76094 -0.70675 -0.68315 -0.66123 -0.62776 -0.61268 -0.57049 -0.55875 -0.52530 -0.49489 -0.47040 -0.45849 -0.45097 -0.44396 -0.41085 -0.40849 -0.39426 -0.38419 -0.37530 -0.36204 -0.34615 -0.34146 -0.32926 -0.32304 -0.30981 -0.30364 -0.29706 -0.28531 -0.27858 -0.23186 -0.21826 -0.17031 -0.16569 -0.08911 -0.04056 -0.00449 0.04187 0.05356 0.07504 0.07897 0.08537 0.10734 0.11022 0.11609 0.11690 0.13676 0.14450 0.15236 0.15885 0.16328 0.16395 0.17063 0.18435 0.19710 0.20666 0.22018 0.22394 0.23225 0.23953 0.24386 0.26679 0.27744 0.28491 0.28899 0.29274 0.30063 0.30846 0.31836 0.32805 0.33891 0.34432 0.34832 0.35829 0.36319 0.37095 0.38177 0.38423 0.38608 0.39155 0.39744 0.40382 0.41115 0.41640 0.42121 0.43498 0.43877 0.44363 0.45087 0.46805 0.47465 0.48562 0.50111 0.50332 0.52571 0.55070 0.57691 0.58567 0.58981 0.62257 0.62799 0.64987 0.65252 0.67146 0.68276 0.70204 0.73372 0.74335 0.75941 0.82227 0.84018 0.86853 0.90888 0.92157 0.94441 0.95614 0.97247 0.99113 1.00834 1.01526 1.03684 1.04646 1.05912 1.08254 1.10088 1.12945 1.13847 1.16720 1.18621 1.23891 1.29210 1.31964 1.36968 1.40874 1.42366 1.47198 1.49415 22.27066 22.46324 22.50861 22.52691 22.54549 22.56992 22.58060 22.64011 22.71006 22.72995 22.76956 22.77809 22.79480 31.50971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.407456 0.486447 0.460862 0.407129 -0.418043 -0.416991 -0.312124 -0.386291 -0.435877 -0.424970 -0.381776 -0.284663 -0.292090 -0.634049 0.222031 0.225562 0.226668 0.237748 0.215790 0.235556 0.217093 0.302879 0.231078 0.229284 0.235735 0.235319 0.225149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.104578 0.486447 0.460862 0.407129 -0.196012 -0.191430 -0.085456 -0.148544 -0.220086 -0.189413 -0.164683 -0.053585 -0.062806 0.062154 0.00000 2.54780021e+00 -1.94577983e-01 -1.36737438e-02 3.71793784e+02 5.12715912e+00 1.38924870e+02 -1.11184937e-01 -5.82849036e-01 6.34820264e+01 -3.8675 -0.0006 -0.0005 -0.0005 6.7130 10.8413 20.5064 53.6758 101.5612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7495 53.6605 101.5609 111.8763 153.1793 176.8905 196.0974 258.9890 271.4584 317.8549 389.9045 396.3743 430.5042 454.6180 516.7137 569.6184 571.8420 626.9306 634.7665 709.0335 732.3404 746.5672 767.5088 772.8510 802.0225 809.2597 826.0110 837.0089 890.8730 908.7101 909.3795 926.0076 956.4406 963.0664 994.1214 1016.1119 1069.2692 1080.3355 1089.3863 1118.5809 1122.2176 1163.6861 1167.9809 1197.4866 1248.2909 1287.2064 1298.1670 1327.2533 1346.1501 1359.6904 1411.0441 1439.5253 1450.0479 1467.5840 1468.3186 1476.1646 1501.7161 1532.3514 1539.1784 1566.7459 1612.9081 1641.0528 2951.8820 3017.8486 3069.1665 3099.0439 3112.6055 3117.6710 3159.0407 3159.3689 3168.8080 3185.3299 3193.7881 3213.7363 3582.2037 3.5110 3.7893 4.0646 3.6421 1.9894 1.4876 3.4899 4.2216 3.9083 4.4860 1.4760 2.1237 2.7091 4.1915 2.2514 3.5817 3.2448 5.4989 1.9513 1.3749 4.3149 3.7271 1.7453 4.0971 5.8266 1.2787 1.7930 4.7967 1.2938 1.4057 2.4952 1.4194 1.4107 1.4526 2.8474 2.7126 2.3427 1.1859 1.1790 1.6011 1.2803 1.9641 1.5379 1.1447 2.1796 1.6316 1.4802 2.2515 1.8618 2.8278 1.8682 2.2561 1.4710 1.0468 4.4887 2.0249 1.1147 3.4478 4.7399 4.0282 6.9853 6.8633 1.0374 1.1012 1.0873 1.0964 1.0901 1.0890 1.0912 1.0897 1.0923 1.0943 1.1026 1.1034 1.0775 0.0008 0.0064 0.0247 0.0269 0.0275 0.0274 0.0791 0.1668 0.1697 0.2670 0.1322 0.1966 0.2958 0.5104 0.3542 0.6847 0.6252 1.2734 0.4632 0.4072 1.3635 1.2239 0.6057 1.4418 2.2082 0.4934 0.7208 1.9799 0.6050 0.6839 1.2158 0.7171 0.7603 0.7938 1.6580 1.6501 1.5781 0.8155 0.8244 1.1803 0.9500 1.5671 1.2361 0.9671 2.0010 1.5927 1.4697 2.3369 1.9878 3.0802 2.1916 2.7546 1.8223 1.3284 5.7018 2.5997 1.4811 4.7699 6.6160 5.8258 10.7067 10.8900 5.3257 5.9087 6.0343 6.2039 6.2222 6.2362 6.4158 6.4083 6.4624 6.5417 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