Gaussian 09 GINC-KIMIK2063 CBGUSER 000096394 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16617.inp" -scrdir="/scratch/" chk=000096394.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096394 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 5 22 10 11 10 8 9 10 6 7 13 8 14 15 9 16 17 18 19 20 21 12 23 24 25 26 27 1.4225 0.9725 1.3698 1.4324 1.2297 1.4634 1.4676 1.3978 1.5299 1.5289 1.0959 1.5246 1.0963 1.098 1.5255 1.098 1.0964 1.0945 1.0964 1.0965 1.0933 1.5137 1.0956 1.0956 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 10 8 8 9 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 4 4 4 6 6 18 4 4 4 7 7 20 2 2 3 2 2 2 12 12 23 11 11 11 25 25 26 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 11 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 3 4 4 12 23 24 23 24 24 25 26 27 26 27 27 108.0972 116.1624 115.4798 120.438 124.0288 109.797 108.7937 107.696 110.7128 109.8843 109.8972 111.2315 109.9188 109.5291 110.3801 109.7045 105.9369 111.3448 109.5829 109.9351 109.6189 110.2928 105.9197 110.9324 110.7271 107.2954 109.8542 110.4785 107.4663 110.7837 107.1085 111.5172 110.3902 109.6367 107.32 123.0208 112.6942 124.2849 109.0081 109.4355 109.4359 109.7456 109.7448 109.4561 110.9663 110.5987 110.5961 108.8447 108.8485 106.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 23 23 23 24 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 7 13 3 4 12 23 24 6 18 19 6 18 19 7 20 21 7 20 21 2 3 2 3 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 25 26 27 25 26 27 25 26 27 59.623 -61.6803 179.246 0.0049 -179.9722 179.999 -59.9697 59.9683 -54.7105 -176.9552 66.048 127.8421 5.5975 -111.3994 54.5699 -65.8769 176.9823 -128.0858 111.4674 -5.6734 179.9847 0.008 2.7654 -177.2113 -174.1714 63.2703 -52.7318 -54.0278 -176.5861 67.4118 67.5516 -55.0067 -171.0088 174.7693 53.3268 -62.6949 54.0279 -67.4146 176.5637 -67.5439 171.0136 54.992 53.2867 176.038 -65.5706 175.5786 -61.6701 56.7213 -68.0504 54.7008 173.0923 -53.1139 65.3606 -176.6151 68.3077 -173.2179 -55.1936 -175.4435 -56.9691 61.0552 179.9997 -59.0996 59.0958 60.16 -178.9392 -60.7439 -60.1606 60.7402 178.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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= 5253 NPrTT= 26403 LenC2= 4908 LenP2D= 16775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.96D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.00638 0.00651 0.00872 0.01160 0.01236 0.01392 0.01716 0.02092 0.02380 0.02828 0.04195 0.04376 0.04560 0.04765 0.04966 0.05078 0.05488 0.05619 0.05671 0.05822 0.05965 0.06274 0.06593 0.06847 0.07949 0.08021 0.08100 0.08538 0.09214 0.09311 0.09901 0.10883 0.12288 0.13570 0.14322 0.15722 0.15970 0.16000 0.16207 0.16962 0.17614 0.20021 0.22256 0.22677 0.24812 0.25332 0.28146 0.28433 0.28673 0.29132 0.30514 0.30900 0.33473 0.33904 0.33972 0.33996 0.34079 0.34086 0.34102 0.34174 0.34181 0.34245 0.34268 0.34321 0.34522 0.34607 0.35307 0.35975 0.36773 0.43189 0.46020 0.50251 0.52651 0.83002 RFO step: Lambda=-1.66629398D-06. 1 2 3 0.00225326 0.00000302 0.00000000 0.00000156 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.78719 1.87433 2.66749 2.81623 2.38675 2.79290 2.79254 2.60890 2.91516 2.91622 2.09092 2.92393 2.08853 2.09576 2.92679 2.09615 2.08883 2.08092 2.09900 2.09960 2.07601 2.88306 2.08802 2.08801 2.08881 2.08530 2.08541 1.89166 1.99991 2.02565 2.08248 2.17468 1.95527 1.95356 1.79844 1.93177 1.91018 1.90963 1.93368 1.91455 1.91034 1.91791 1.90380 1.88280 1.93625 1.90750 1.91402 1.90418 1.91793 1.88312 1.93084 1.88324 1.90301 1.94745 1.91180 1.88637 1.92930 1.90129 1.89897 1.90628 1.94175 1.88532 2.14633 1.94747 2.18936 1.86020 1.89645 1.89500 1.96259 1.96297 1.88470 1.91523 1.93701 1.93661 1.89028 1.89008 1.89337 1.07691 -1.10482 3.12837 0.00793 -3.14088 -3.13024 -1.01134 1.03440 -0.95194 -3.08678 1.15159 2.21806 0.08322 -1.96160 0.94814 -1.14653 3.08525 -2.22354 1.96497 -0.08643 3.12822 -0.02081 0.01763 -3.13140 3.12450 1.00403 -1.05857 -0.96498 -3.08545 1.13513 1.14106 -0.97940 -3.04201 -3.12513 1.05769 -1.00331 0.96339 -1.13698 3.08521 -1.14298 3.03984 0.97884 0.93403 3.03086 -1.16425 3.05252 -1.13384 0.95423 -1.16997 0.92685 3.01493 -0.92888 1.16279 -3.04076 1.17345 -3.01806 -0.93843 -3.04841 -0.95673 1.12289 -3.14036 -1.05179 1.05475 1.06658 -3.12804 -1.02150 -1.06567 1.02290 3.12944 -0.00011 0.00004 -0.00035 -0.00011 -0.00029 -0.00004 -0.00011 0.00003 0.00007 0.00007 0.00005 -0.00004 0.00010 0.00012 -0.00001 0.00015 0.00009 0.00006 0.00011 0.00012 0.00010 0.00007 0.00005 0.00006 0.00003 0.00009 0.00009 0.00013 -0.00003 0.00003 0.00009 -0.00013 0.00003 0.00004 -0.00001 -0.00010 0.00003 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00034 -0.00048 0.00015 -0.00003 0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00005 0.00000 -0.00006 0.00009 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00007 0.00009 -0.00008 0.00008 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00039 0.00016 -0.00059 -0.00115 0.00021 -0.00011 -0.00008 0.00002 0.00033 0.00036 0.00011 -0.00011 0.00016 0.00022 -0.00011 0.00022 0.00017 0.00012 0.00025 0.00023 0.00012 0.00030 0.00024 0.00023 0.00008 0.00012 0.00011 0.00034 0.00049 -0.00019 -0.00003 0.00019 0.00014 0.00017 -0.00010 -0.00041 0.00013 0.00011 0.00020 -0.00002 -0.00028 -0.00003 0.00011 0.00001 0.00023 -0.00027 -0.00004 0.00016 -0.00010 0.00000 0.00004 0.00006 0.00028 -0.00006 -0.00014 -0.00018 0.00001 0.00008 -0.00011 0.00001 -0.00002 0.00002 0.00018 -0.00019 0.00000 0.00032 0.00042 0.00049 -0.00031 -0.00030 -0.00055 -0.00030 0.00002 0.00002 0.00010 0.00010 0.00007 -0.00037 -0.00006 -0.00021 -0.00062 0.00099 -0.00073 -0.00068 -0.00084 -0.00026 -0.00024 -0.00022 0.00070 0.00071 0.00073 0.00023 0.00015 0.00014 -0.00079 -0.00086 -0.00087 -0.00120 0.00046 -0.00015 0.00151 0.00025 0.00017 0.00033 0.00027 0.00018 0.00034 0.00022 0.00014 0.00030 -0.00027 -0.00044 -0.00026 -0.00026 -0.00044 -0.00026 -0.00023 -0.00040 -0.00022 0.00023 0.00029 -0.00006 0.00032 0.00038 0.00004 0.00039 0.00045 0.00010 -0.00020 -0.00008 -0.00006 -0.00028 -0.00016 -0.00014 -0.00024 -0.00012 -0.00010 -0.00014 -0.00020 -0.00009 -0.00068 -0.00074 -0.00063 0.00049 0.00043 0.00054 -0.00018 -0.00027 -0.00027 0.00053 -0.00074 -0.00019 -0.00027 0.00029 0.00001 -0.00002 -0.00006 -0.00009 0.00006 0.00004 -0.00003 0.00010 0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00011 -0.00014 -0.00011 -0.00011 0.00011 0.00010 0.00027 -0.00036 -0.00019 0.00055 -0.00031 -0.00042 -0.00037 0.00033 0.00004 0.00023 0.00025 0.00041 -0.00001 0.00018 0.00001 -0.00012 -0.00049 0.00030 0.00020 -0.00003 -0.00004 0.00004 -0.00049 -0.00013 0.00038 0.00008 -0.00036 0.00013 -0.00008 -0.00020 -0.00010 0.00003 0.00039 -0.00007 -0.00006 0.00100 -0.00133 0.00033 -0.00037 -0.00017 -0.00024 0.00003 -0.00013 0.00084 0.00023 0.00012 0.00011 0.00004 0.00007 -0.00057 0.00031 0.00088 0.00057 0.00000 0.00062 0.00216 0.00189 0.00266 -0.00075 -0.00047 -0.00062 -0.00246 -0.00218 -0.00233 0.00093 0.00063 0.00074 0.00276 0.00246 0.00257 0.00074 0.00137 -0.00114 -0.00050 0.00190 0.00162 0.00213 0.00112 0.00084 0.00134 0.00160 0.00132 0.00183 -0.00176 -0.00203 -0.00153 -0.00095 -0.00122 -0.00072 -0.00142 -0.00169 -0.00119 -0.00022 -0.00007 -0.00031 0.00004 0.00019 -0.00005 -0.00062 -0.00047 -0.00072 -0.00016 -0.00016 -0.00001 0.00026 0.00025 0.00040 -0.00035 -0.00035 -0.00021 0.00034 0.00061 0.00004 0.00077 0.00104 0.00046 -0.00027 0.00000 -0.00057 -0.00057 -0.00011 -0.00085 -0.00062 -0.00053 -0.00030 -0.00036 0.00031 0.00034 0.00033 0.00005 -0.00020 0.00022 0.00026 -0.00014 0.00032 0.00019 0.00010 0.00022 0.00027 0.00018 0.00018 0.00010 0.00012 -0.00002 0.00022 0.00021 0.00061 0.00013 -0.00038 0.00052 -0.00011 -0.00028 -0.00020 0.00023 -0.00038 0.00035 0.00036 0.00061 -0.00003 -0.00010 -0.00002 -0.00001 -0.00048 0.00054 -0.00007 -0.00007 0.00012 -0.00006 -0.00049 -0.00010 0.00043 0.00036 -0.00042 0.00000 -0.00026 -0.00019 -0.00002 -0.00007 0.00041 -0.00008 -0.00004 0.00119 -0.00151 0.00033 -0.00005 0.00025 0.00024 -0.00028 -0.00043 0.00029 -0.00007 0.00013 0.00013 0.00014 0.00017 -0.00051 -0.00005 0.00082 0.00036 -0.00062 0.00161 0.00143 0.00121 0.00183 -0.00100 -0.00071 -0.00084 -0.00176 -0.00147 -0.00159 0.00116 0.00078 0.00088 0.00197 0.00160 0.00170 -0.00046 0.00183 -0.00129 0.00101 0.00215 0.00179 0.00246 0.00138 0.00102 0.00169 0.00182 0.00146 0.00212 -0.00203 -0.00247 -0.00179 -0.00122 -0.00166 -0.00098 -0.00165 -0.00209 -0.00141 0.00001 0.00022 -0.00037 0.00037 0.00057 -0.00002 -0.00024 -0.00003 -0.00062 -0.00035 -0.00024 -0.00008 -0.00002 0.00009 0.00026 -0.00058 -0.00047 -0.00031 0.00020 0.00041 -0.00005 0.00008 0.00029 -0.00017 0.00023 0.00044 -0.00003 2.78662 1.87423 2.66664 2.81561 2.38622 2.79260 2.79218 2.60921 2.91550 2.91655 2.09098 2.92372 2.08875 2.09603 2.92665 2.09647 2.08902 2.08103 2.09922 2.09987 2.07619 2.88324 2.08812 2.08813 2.08879 2.08553 2.08563 1.89226 2.00004 2.02526 2.08299 2.17456 1.95499 1.95336 1.79867 1.93140 1.91053 1.90999 1.93429 1.91451 1.91024 1.91789 1.90379 1.88232 1.93679 1.90743 1.91395 1.90430 1.91787 1.88263 1.93074 1.88368 1.90337 1.94703 1.91180 1.88611 1.92911 1.90127 1.89890 1.90669 1.94167 1.88528 2.14752 1.94596 2.18969 1.86015 1.89670 1.89524 1.96232 1.96254 1.88498 1.91516 1.93715 1.93674 1.89041 1.89025 1.89286 1.07685 -1.10400 3.12873 0.00732 -3.13927 -3.12881 -1.01013 1.03623 -0.95295 -3.08749 1.15076 2.21629 0.08175 -1.96319 0.94930 -1.14575 3.08613 -2.22157 1.96657 -0.08474 3.12776 -0.01898 0.01634 -3.13039 3.12665 1.00583 -1.05611 -0.96360 -3.08442 1.13682 1.14288 -0.97794 -3.03988 -3.12716 1.05522 -1.00510 0.96217 -1.13863 3.08423 -1.14463 3.03775 0.97742 0.93405 3.03108 -1.16462 3.05288 -1.13327 0.95421 -1.17021 0.92682 3.01431 -0.92924 1.16256 -3.04084 1.17343 -3.01797 -0.93818 -3.04899 -0.95720 1.12259 -3.14016 -1.05138 1.05470 1.06666 -3.12774 -1.02167 -1.06544 1.02334 3.12941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000078 0.008693 0.002253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960670e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 5 22 10 11 10 8 9 10 6 7 13 8 14 15 9 16 17 18 19 20 21 12 23 24 25 26 27 1.4749 0.9919 1.4116 1.4903 1.263 1.4779 1.4777 1.3806 1.5426 1.5432 1.1065 1.5473 1.1052 1.109 1.5488 1.1092 1.1054 1.1012 1.1107 1.1111 1.0986 1.5256 1.1049 1.1049 1.1054 1.1035 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 10 8 8 9 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 4 4 4 6 6 18 4 4 4 7 7 20 2 2 3 2 2 2 12 12 23 11 11 11 25 25 26 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 11 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 3 4 4 12 23 24 23 24 24 25 26 27 26 27 27 108.384 114.5865 116.061 119.3172 124.5998 112.0288 111.9306 103.0431 110.6824 109.4453 109.4136 110.7917 109.6954 109.4544 109.8879 109.0799 107.8764 110.939 109.2916 109.665 109.1014 109.8891 107.8951 110.6288 107.9018 109.0346 111.5806 109.5382 108.0811 110.541 108.9358 108.8031 109.2216 111.2541 108.0211 122.9758 111.5818 125.441 106.5817 108.6587 108.5755 112.4484 112.4699 107.9851 109.7346 110.9826 110.9594 108.3048 108.2938 108.4819 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0005|-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 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 22 22 22 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 23 23 23 24 24 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 5 5 5 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 7 13 3 4 12 23 24 6 18 19 6 18 19 7 20 21 7 20 21 2 3 2 3 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 25 26 27 25 26 27 25 26 61.7023 -63.3013 179.2423 0.4545 -179.959 -179.3495 -57.9454 59.2669 -54.5423 -176.8595 65.9813 127.0853 4.768 -112.3912 54.3245 -65.6914 176.7717 -127.3995 112.5846 -4.9523 179.2336 -1.1921 1.0099 -179.4159 179.0206 57.5269 -60.6516 -55.2894 -176.7831 65.0384 65.378 -56.1157 -174.2942 -179.0569 60.6012 -57.4855 55.1981 -65.1439 176.7694 -65.4882 174.1699 56.0832 53.5161 173.6553 -66.7068 174.8964 -64.9643 54.6736 -67.0345 53.1048 172.7426 -53.2212 66.623 -174.223 67.2337 -172.9221 -53.7681 -174.661 -54.8168 64.3371 -179.9293 -60.263 60.4329 61.1103 -179.2234 -58.5275 -61.0584 58.6079 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036935 0.000000 6.122766 2.285694 0.000000 4.170073 2.303830 2.324381 0.000000 1.422467 4.911874 4.982747 2.887749 0.000000 2.416226 4.631102 4.030770 2.461764 1.529902 0.000000 2.400474 3.926860 4.659624 2.463670 1.528911 2.516498 0.000000 3.764096 3.673469 2.842551 1.463415 2.520803 1.524621 2.925090 0.000000 3.755900 2.748637 3.668659 1.467585 2.522391 2.927443 1.525470 2.478554 0.000000 5.406727 1.369776 1.229732 1.397824 4.217458 3.600549 3.633828 2.483568 2.530556 0.000000 7.372241 1.432395 2.683578 3.617560 6.291473 5.874853 5.318632 4.859231 4.179949 2.378709 0.000000 8.143011 2.399069 4.173941 4.694562 7.133366 6.975810 5.930341 6.070073 4.852506 3.671059 1.513725 0.000000 2.042549 5.417326 5.483091 3.319299 1.095868 2.163793 2.163086 2.826476 2.828337 4.715233 6.827732 7.652166 0.000000 2.702172 5.625442 4.740937 3.409748 2.164543 1.096285 3.467579 2.165742 3.919155 4.496151 6.826021 7.993575 2.467144 0.000000 2.615931 4.607497 3.961777 2.779492 2.160846 1.097989 2.814518 2.158449 3.358504 3.632617 5.730379 6.831933 3.064459 1.751698 0.000000 2.601262 3.851443 4.635771 2.781202 2.160702 2.815132 1.098040 3.357015 2.158142 3.667359 5.121443 5.688437 3.064378 3.814540 2.669425 0.000000 2.678936 4.619630 5.640309 3.411898 2.163976 3.468022 1.096412 3.916744 2.165483 4.541340 5.995645 6.389808 2.466652 4.301080 3.814289 1.751642 0.000000 4.561328 3.917480 2.415012 2.114991 3.467951 2.157731 3.909898 1.094478 3.416495 2.567637 4.864290 6.230672 3.825001 2.510290 2.456762 4.160883 4.946840 0.000000 4.137872 4.216161 3.482156 2.073096 2.817747 2.167078 3.341995 1.096409 2.754066 3.115535 5.414939 6.573504 2.683048 2.489321 3.069645 4.035966 4.154390 1.766449 0.000000 4.128343 3.407356 4.207435 2.074359 2.816945 3.341365 2.166791 2.750794 1.096515 3.153752 4.790613 5.423362 2.682534 4.153779 4.034982 3.068948 2.489077 3.738993 2.571518 0.000000 4.545219 2.297649 3.885436 2.127465 3.466295 3.913613 2.154831 3.421118 1.093297 2.656761 3.644574 4.028269 3.821920 4.950060 4.165435 2.455378 2.502001 4.232988 3.744605 1.763927 0.000000 0.972451 5.896856 5.979045 4.233490 1.956643 2.571093 2.568175 3.948321 3.947825 5.311481 7.147420 7.906976 2.847487 2.979914 2.345138 2.342558 2.976380 4.620825 4.544401 4.542404 4.617175 0.000000 7.461428 2.072767 2.657748 3.950465 6.499635 5.928694 5.619661 5.046937 4.684747 2.659296 1.095566 2.147599 7.165067 6.848677 5.594287 5.244691 6.387442 4.895173 5.764460 5.437953 4.249912 7.111070 0.000000 7.972696 2.072767 2.657793 3.950180 6.787889 6.258375 5.948423 5.046557 4.661821 2.659291 1.095560 2.147584 7.208935 7.121820 6.227847 5.896455 6.651843 4.931218 5.453185 5.085457 4.248772 7.830243 1.788880 0.000000 9.164637 3.356696 4.800790 5.657437 8.167183 7.921647 6.994253 6.977732 5.920425 4.516710 2.161498 1.093623 8.703928 8.915685 7.723853 6.706660 7.472583 7.025303 7.493176 6.480787 5.119290 8.887495 2.496926 2.496915 0.000000 8.271327 2.656017 4.603113 4.803646 7.190340 7.180803 5.943321 6.210845 4.750884 3.955132 2.157892 1.094940 7.571746 8.194459 7.192720 5.873950 6.275731 6.492136 6.550992 5.129408 3.863089 8.151851 3.062000 2.495852 1.780019 0.000000 7.788116 2.655971 4.603071 4.803819 6.923429 6.900181 5.619845 6.211096 4.772930 3.955097 2.157897 1.094990 7.530617 7.962171 6.661067 5.230927 5.999487 6.465219 6.807942 5.473333 3.864238 7.475697 2.495878 3.062009 1.780102 1.758938 0.000000 2.0091084 0.4518184 0.3945268 -9.94965 -9.94750 -9.93150 -9.93044 -9.89756 -9.89734 -9.88868 -1.02271 -0.94787 -0.93357 -0.86606 -0.73142 -0.70723 -0.69800 -0.62241 -0.58887 -0.57143 -0.54371 -0.50685 -0.49445 -0.45016 -0.44228 -0.42624 -0.41170 -0.41048 -0.40111 -0.38485 -0.36705 -0.36487 -0.35716 -0.35123 -0.34228 -0.32145 -0.31881 -0.31200 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AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.185708 0.000000 6.260820 2.351276 0.000000 4.294374 2.309147 2.350185 0.000000 1.474918 4.933540 5.006908 2.908956 0.000000 2.502375 4.661231 4.039478 2.487908 1.542635 0.000000 2.501399 3.940720 4.695185 2.487692 1.543195 2.538259 0.000000 3.861743 3.694428 2.848571 1.477941 2.543292 1.547276 2.958326 0.000000 3.864131 2.740695 3.708955 1.477748 2.547256 2.961412 1.548790 2.507399 0.000000 5.527350 1.411577 1.263013 1.380570 4.217902 3.596248 3.642202 2.467473 2.531137 0.000000 7.574581 1.490284 2.735114 3.662357 6.359555 5.935971 5.385309 4.907621 4.230801 2.442134 0.000000 8.326662 2.417906 4.230598 4.721445 7.182348 7.024302 5.972762 6.107738 4.875820 3.722132 1.525648 0.000000 2.033782 5.410114 5.489005 3.312428 1.106469 2.177260 2.177342 2.824202 2.828862 4.690373 6.870791 7.675533 0.000000 2.741709 5.662868 4.751112 3.439447 2.179538 1.105203 3.495607 2.186090 3.957248 4.496765 6.891858 8.048726 2.484950 0.000000 2.763804 4.618557 3.944520 2.790651 2.179283 1.109029 2.817925 2.178500 3.373342 3.610346 5.764750 6.854956 3.090859 1.789948 0.000000 2.759688 3.860130 4.641472 2.792356 2.177822 2.816610 1.109235 3.372016 2.180260 3.660472 5.174182 5.726704 3.089601 3.826981 2.642294 0.000000 2.739655 4.636149 5.688014 3.439396 2.179755 3.495377 1.105359 3.953578 2.187555 4.559854 6.071547 6.439106 2.484371 4.332426 3.828698 1.790454 0.000000 4.692825 3.892571 2.348874 2.097004 3.509032 2.204545 3.936157 1.101177 3.423093 2.499033 4.847435 6.210983 3.850646 2.578523 2.493358 4.158843 4.979925 0.000000 4.187275 4.270052 3.526598 2.118691 2.839810 2.185716 3.396959 1.110745 2.815535 3.137782 5.500011 6.648060 2.670357 2.486659 3.094382 4.076938 4.209991 1.790411 0.000000 4.185284 3.423325 4.294681 2.117498 2.838936 3.396231 2.183177 2.811862 1.111062 3.192074 4.867843 5.462353 2.670261 4.210063 4.075238 3.093402 2.484221 3.790339 2.665233 0.000000 4.688152 2.230459 3.881733 2.106449 3.507786 3.939610 2.199819 3.428893 1.098578 2.619245 3.644960 4.009580 3.848617 4.983332 4.162169 2.492890 2.569744 4.198682 3.796884 1.787890 0.000000 0.991855 6.141652 6.204477 4.441518 2.020374 2.693375 2.704319 4.116289 4.125435 5.525483 7.444669 8.184055 2.868450 3.038532 2.536239 2.544745 3.054804 4.820271 4.664717 4.669542 4.826950 0.000000 7.646724 2.120250 2.658185 3.966490 6.536656 5.952258 5.658488 5.060311 4.712248 2.688390 1.104934 2.199065 7.180495 6.876957 5.591852 5.267479 6.440385 4.842279 5.812463 5.494512 4.231591 7.390921 0.000000 8.141440 2.119175 2.680923 3.970959 6.833439 6.290721 6.002988 5.062461 4.701849 2.696913 1.104926 2.199324 7.227604 7.154716 6.235040 5.935337 6.720054 4.876609 5.507333 5.158768 4.247628 8.096658 1.787645 0.000000 9.361579 3.390649 4.861586 5.694664 8.225857 7.978228 7.046245 7.024082 5.955388 4.577883 2.165238 1.105350 8.737829 8.979120 7.753638 6.751317 7.532166 7.011729 7.576887 6.534221 5.111598 9.178474 2.546538 2.546520 0.000000 8.455700 2.673179 4.668295 4.837641 7.253277 7.241745 6.004945 6.254909 4.786968 4.010441 2.179681 1.103495 7.605160 8.259230 7.230177 5.937461 6.344846 6.478084 6.631182 5.173598 3.869309 8.429941 3.113981 2.549160 1.790441 0.000000 7.980074 2.674274 4.654843 4.834163 6.974303 6.949358 5.660568 6.253209 4.797805 4.004646 2.179432 1.103553 7.560800 8.019449 6.682485 5.269193 6.048146 6.452049 6.887251 5.509659 3.852501 7.753745 2.548025 3.114006 1.790363 1.790979 0.000000 1.9850642 0.4396223 0.3834871 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= 148 148 148 148 148 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 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= 5253 NPrTT= 26403 LenC2= 4897 LenP2D= 16682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.91D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.224065394581 -593.196610658494 0.027454736087 -593.429731437788 -0.233120779294 -593.419376767988 0.010354669800 -593.505201358020 -0.085824590032 -593.529069905294 -0.023868547274 -593.529437875185 -0.000367969892 -593.529482635364 -0.000044760179 -593.529484096005 -0.000001460641 -593.529632936154 -0.000148840149 -593.529633144764 -0.000000208609 -593.529633191141 -0.000000046377 -593.529633270609 -0.000000079468 -593.529633272733 -0.000000002124 -593.529633272865 -0.000000000132 -593.529633272927 -0.000000000062 -593.529633272940 -0.000000000013 -593.529633273 17 5.914528342590e+02 -2.903816866846e+03 9.607905804332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65414962e-01 -7.06080748e-01 4.35208750e-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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036201934 -0.007917175 0.002512203 -0.012752759 -0.029944909 0.009114184 0.013356011 0.044118319 -0.012864397 0.020710131 -0.004381619 -0.009466149 0.017704679 0.003521361 -0.001685456 -0.001777628 0.002205892 0.003408494 0.001259800 -0.001882546 0.005830147 0.003737732 0.004936502 0.000082568 0.004804305 -0.001534245 0.000670695 -0.036730124 -0.016230431 0.012502510 0.024115606 0.003538137 -0.006275902 -0.006311959 -0.007595840 0.003022526 -0.005523612 -0.000757680 0.004106239 -0.004897715 0.003832679 0.002576545 0.003727101 -0.002052849 -0.006818810 0.002613555 0.001533678 -0.007514355 -0.003018051 -0.004619453 0.003906813 0.006790909 0.001969466 -0.000673779 -0.005540443 0.003420036 0.008621418 -0.004352060 -0.002678358 0.009698463 0.006554848 0.001797908 -0.000836328 0.003170294 -0.001630337 -0.015769204 0.000310896 0.006642359 -0.004825143 0.001737449 0.007888566 0.001369165 0.005858669 0.002010774 -0.001808168 0.001692024 -0.001919630 0.006325087 -0.001037723 -0.004270604 -0.005209366 0.044118319 0.010798248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.540444582209 -593.540595420082 -0.000150837873 -593.540589071092 0.000006348990 -593.540597271712 -0.000008200620 -593.540780899328 -0.000183627616 -593.540780755881 0.000000143447 -593.540781126453 -0.000000370572 -593.540781265958 -0.000000139505 -593.540781301019 -0.000000035061 -593.540781301147 -0.000000000128 -593.540781301167 -0.000000000020 -593.540781301187 -0.000000000020 -593.540781301 12 5.907235081279e+02 -2.883839971674e+03 9.513360317396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 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 -18.792024 -18.759833 -18.734553 -14.032440 -10.034285 -9.955132 -9.950895 -9.938389 -9.936271 -9.904869 -9.903873 -9.893498 -0.996805 -0.927603 -0.914373 -0.865028 -0.729318 -0.702610 -0.691679 -0.620556 -0.586656 -0.564461 -0.540054 -0.502527 -0.483698 -0.442479 -0.430917 -0.425092 -0.409436 -0.407212 -0.396354 -0.380717 -0.360733 -0.359631 -0.354875 -0.346734 -0.339880 -0.321617 -0.319370 -0.310692 -0.310166 -0.294044 -0.272250 -0.241708 -0.223023 -0.214930 -0.204298 -0.000288 0.038017 0.052187 0.083703 0.091113 0.092538 0.102488 0.108788 0.112203 0.124158 0.127465 0.136970 0.148527 0.150770 0.158978 0.164954 0.168793 0.175357 0.178125 0.188789 0.191880 0.193529 0.204687 0.215746 0.220333 0.236161 0.243128 0.256846 0.268936 0.272237 0.288186 0.294064 0.294753 0.300580 0.310455 0.323837 0.334584 0.345049 0.354555 0.373435 0.388845 0.418793 0.429370 0.439384 0.446696 0.460200 0.471811 0.476126 0.490599 0.494387 0.514379 0.609662 0.624144 0.661166 0.707498 0.733618 0.761170 0.771705 0.790754 0.802131 0.830598 0.840398 0.856831 0.871040 0.882506 0.894377 0.910718 0.947654 0.950067 0.966779 1.012984 1.029564 1.054370 1.066354 1.080186 1.086393 1.090487 1.104415 1.148371 1.153596 1.156571 1.170730 1.228590 1.276842 1.301162 1.316987 1.441628 1.455932 1.675025 1.694012 1.731868 22.369118 22.453175 22.498385 22.561978 22.582184 22.619963 22.645766 22.656098 31.501032 41.511461 41.523778 41.558034 29.116317 29.118475 29.117782 22.046384 15.959318 15.960641 15.960013 15.958340 15.958250 15.956670 15.956653 15.956598 2.400091 2.508814 2.734378 1.983657 1.588020 1.469648 1.549833 1.739164 1.467877 1.579150 1.448310 1.400671 1.532027 1.474428 1.174216 1.356672 1.196413 1.201276 1.407804 1.934118 1.382385 1.440927 1.297511 1.358843 1.594298 1.140782 1.336032 1.436920 1.362248 1.994016 1.879188 2.251468 2.314789 2.389765 1.970574 2.355868 1.484103 2.138040 1.357896 1.597644 1.260663 1.467778 1.177444 1.163610 1.168898 1.425469 1.502418 1.365070 1.568910 1.509406 1.109496 1.303290 1.362289 1.476989 1.300283 1.274542 1.253104 1.186637 1.908116 1.644756 1.330514 1.649331 1.641043 1.544509 1.429533 1.495302 1.164392 1.655988 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85944 0.94831 0.91250 1.10854 1.32356 0.99868 0.40666 0.52704 0.21581 1.13238 0.85934 0.94682 0.89811 0.99679 1.14821 1.27609 0.21452 0.37150 0.47286 1.13251 0.85921 0.97038 0.85881 1.25038 1.05463 1.08058 0.42591 0.27193 0.40275 1.15913 0.83118 0.81625 0.68221 0.95715 0.96375 1.17437 0.09081 0.08531 0.37861 1.17447 0.81413 0.74195 0.52861 0.78179 0.87359 0.87894 0.07093 0.03251 0.17696 1.17429 0.81421 0.72611 0.61779 0.88902 0.88473 0.89355 0.11590 0.12159 0.17002 1.17429 0.81421 0.72613 0.61613 0.86558 0.89878 0.90179 0.06954 0.16123 0.17951 1.17430 0.81425 0.73039 0.64209 0.83279 0.87100 0.93560 0.07544 0.12458 0.20091 1.17430 0.81426 0.73090 0.64431 0.92862 0.79722 0.91407 0.12540 0.09576 0.17382 1.17450 0.81439 0.79759 0.13348 0.84438 0.83093 0.79923 0.05885 0.08094 0.15184 1.17445 0.81423 0.75066 0.59279 0.68179 0.93236 0.95780 0.02933 0.08663 0.18860 1.17422 0.81436 0.72614 0.68141 0.90891 0.87770 0.93253 0.18981 0.14243 0.22947 0.51823 0.26636 0.51090 0.26335 0.51105 0.29097 0.51108 0.29353 0.51098 0.26442 0.50799 0.22760 0.51290 0.27169 0.51277 0.27648 0.51034 0.22549 0.49014 0.18593 0.51339 0.26045 0.51358 0.26054 0.50744 0.28093 0.50908 0.26328 0.50914 0.26454 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.432895 -0.316605 -0.307102 -0.138770 -0.073887 -0.407224 -0.407195 -0.401346 -0.398649 0.313877 -0.208637 -0.676977 0.215403 0.225755 0.197982 0.195390 0.224595 0.264401 0.215412 0.210752 0.264174 0.323923 0.226155 0.225880 0.211626 0.227643 0.226317 0.00000 3.42596370e-01 -7.26697660e-01 -1.08996137e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8708 -1.8471 -0.0028 2.0421 -77.8140 -77.4161 -67.4951 -8.4394 0.9413 2.2787 -3.5722 -3.1744 6.7466 -8.4394 0.9413 2.2787 116.6113 -3.8354 -5.5647 -14.3994 10.3546 -8.4849 -15.7804 -1.4024 3.9475 -0.1922 -3120.8085 -654.3842 -180.8238 -69.5972 -3.2958 -4.0688 6.5086 23.8690 8.0559 -620.7784 -459.2379 -135.2183 18.1790 5.9507 22.7977 0 -593.5407813 4.512E-9 1.351E-4 -2.6558614,-2.360095,5.0159564,-6.2745208,0.699852,1.6941409 C01 [X(C8H15N1O3)] 0.3425964 -0.7266977 -0.00109 @ 0.000183596 0.000068624 0.000027881 -0.000317925 0.000106213 0.000164848 -0.000137160 -0.000215339 0.000195322 -0.000021618 -0.000191697 0.000136658 -0.000317324 -0.000093530 0.000024946 0.000200176 -0.000029114 0.000130925 0.000154106 0.000182476 0.000072302 0.000076459 -0.000184518 -0.000052496 -0.000041710 0.000114975 -0.000088424 0.000517074 0.000219370 -0.000576556 -0.000202869 0.000058202 0.000014793 0.000062944 0.000055326 -0.000025884 -0.000043440 -0.000004137 0.000043716 -0.000070116 0.000067282 -0.000010986 0.000001771 0.000003646 -0.000130373 0.000010000 -0.000057505 -0.000137070 -0.000019533 -0.000081757 0.000031742 -0.000022475 0.000073948 -0.000022843 -0.000065643 0.000054415 0.000077402 -0.000016540 0.000024083 0.000125075 0.000092371 -0.000037075 -0.000010065 -0.000051725 -0.000038591 -0.000044981 0.000011399 0.000008560 -0.000055008 0.000058716 0.000015028 0.000051071 0.000023128 0.000026582 -0.000003254 -0.000020272 -0.000061480 0.000078303 -0.000043391 -0.000083986 -0.000017044 158.09049999999996 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096394 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3757.inp" -scrdir="/scratch/" chk=000096394-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 000096394 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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| 0.000588 0.000131 0.008592 0.002925 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.148825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.2396635207 150 348 150 47 47 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.185708 0.000000 6.260820 2.351275 0.000000 4.294374 2.309147 2.350184 0.000000 1.474918 4.933540 5.006907 2.908956 0.000000 2.502376 4.661231 4.039477 2.487908 1.542635 0.000000 2.501398 3.940720 4.695184 2.487692 1.543195 2.538259 0.000000 3.861743 3.694427 2.848571 1.477941 2.543291 1.547275 2.958326 0.000000 3.864131 2.740695 3.708955 1.477748 2.547255 2.961412 1.548790 2.507399 0.000000 5.527350 1.411577 1.263013 1.380570 4.217902 3.596247 3.642202 2.467473 2.531137 0.000000 7.574581 1.490285 2.735114 3.662357 6.359555 5.935971 5.385310 4.907621 4.230802 2.442134 0.000000 8.326662 2.417906 4.230598 4.721446 7.182348 7.024301 5.972763 6.107739 4.875821 3.722133 1.525648 0.000000 2.033782 5.410114 5.489005 3.312428 1.106469 2.177261 2.177342 2.824202 2.828862 4.690373 6.870791 7.675533 0.000000 2.741709 5.662868 4.751112 3.439447 2.179537 1.105204 3.495607 2.186090 3.957248 4.496765 6.891859 8.048726 2.484950 0.000000 2.763805 4.618556 3.944519 2.790651 2.179283 1.109029 2.817925 2.178501 3.373342 3.610345 5.764750 6.854955 3.090860 1.789949 0.000000 2.759688 3.860130 4.641472 2.792357 2.177822 2.816611 1.109235 3.372016 2.180260 3.660472 5.174182 5.726704 3.089602 3.826981 2.642295 0.000000 2.739655 4.636149 5.688014 3.439397 2.179755 3.495377 1.105359 3.953578 2.187555 4.559854 6.071547 6.439106 2.484371 4.332425 3.828698 1.790453 0.000000 4.692825 3.892571 2.348873 2.097003 3.509032 2.204545 3.936158 1.101177 3.423093 2.499033 4.847435 6.210983 3.850647 2.578524 2.493359 4.158844 4.979925 0.000000 4.187275 4.270051 3.526598 2.118691 2.839809 2.185716 3.396959 1.110744 2.815534 3.137782 5.500012 6.648060 2.670357 2.486658 3.094382 4.076938 4.209991 1.790411 0.000000 4.185284 3.423326 4.294682 2.117499 2.838936 3.396231 2.183178 2.811862 1.111062 3.192074 4.867844 5.462353 2.670261 4.210063 4.075239 3.093403 2.484221 3.790340 2.665233 0.000000 4.688152 2.230459 3.881733 2.106449 3.507786 3.939610 2.199819 3.428893 1.098579 2.619245 3.644960 4.009580 3.848617 4.983332 4.162170 2.492890 2.569744 4.198683 3.796884 1.787891 0.000000 0.991855 6.141652 6.204477 4.441519 2.020375 2.693375 2.704319 4.116289 4.125436 5.525483 7.444669 8.184055 2.868451 3.038532 2.536240 2.544746 3.054804 4.820271 4.664717 4.669543 4.826951 0.000000 7.646723 2.120250 2.658185 3.966489 6.536655 5.952257 5.658488 5.060311 4.712248 2.688389 1.104934 2.199065 7.180495 6.876957 5.591851 5.267479 6.440384 4.842278 5.812463 5.494512 4.231591 7.390920 0.000000 8.141439 2.119175 2.680923 3.970959 6.833438 6.290720 6.002988 5.062461 4.701849 2.696913 1.104926 2.199325 7.227604 7.154715 6.235040 5.935337 6.720054 4.876609 5.507333 5.158768 4.247628 8.096658 1.787645 0.000000 9.361579 3.390650 4.861587 5.694664 8.225858 7.978228 7.046245 7.024082 5.955389 4.577883 2.165238 1.105350 8.737830 8.979120 7.753638 6.751317 7.532166 7.011729 7.576888 6.534221 5.111598 9.178474 2.546539 2.546521 0.000000 8.455700 2.673179 4.668295 4.837642 7.253278 7.241745 6.004946 6.254910 4.786969 4.010442 2.179680 1.103495 7.605160 8.259230 7.230177 5.937462 6.344847 6.478084 6.631182 5.173598 3.869309 8.429942 3.113981 2.549160 1.790440 0.000000 7.980074 2.674274 4.654842 4.834163 6.974303 6.949357 5.660568 6.253209 4.797806 4.004646 2.179432 1.103553 7.560799 8.019448 6.682485 5.269193 6.048146 6.452049 6.887251 5.509659 3.852501 7.753745 2.548025 3.114006 1.790364 1.790979 0.000000 C8H15NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,1,3,2/E:(3,4)(5,6)/CRV:8.3,11.1/rA:27OOO1NCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2s3s4;s2;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9850643 0.4396223 0.3834871 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= 5253 NPrTT= 26403 LenC2= 4897 LenP2D= 16682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.91D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.248498486460 -593.177861685625 0.070636800834 -593.427887294434 -0.250025608809 -593.402234265887 0.025653028547 -593.501289505970 -0.099055240083 -593.540166229790 -0.038876723820 -593.540543765857 -0.000377536067 -593.540637221374 -0.000093455517 -593.540640874254 -0.000003652880 -593.540776362810 -0.000135488556 -593.540776266936 0.000000095874 -593.540776549252 -0.000000282316 -593.540776658581 -0.000000109329 -593.540776685934 -0.000000027354 -593.540776686702 -0.000000000767 -593.540776686754 -0.000000000053 -593.540776686766 -0.000000000011 -593.540776687 17 5.907235391549e+02 -2.883840042740e+03 9.513360633776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862817. 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= 11325 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= 5.76D-15 1.19D-09 XBig12= 1.22D+02 6.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 4.48D+01 2.75D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 1.06D-01 3.07D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 3.24D-05 4.29D-04. 41 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 2.30D-09 6.93D-06. 3 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 1.24D-13 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.135 0.409 97.744 -3.277 -1.954 81.487 182.008 10.609 166.931 -11.727 -9.621 137.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.600S 2017-06-29T09:49:04.000+02:00 -18.79202 -18.75983 -18.73455 -14.03244 -10.03428 -9.95513 -9.95089 -9.93839 -9.93627 -9.90487 -9.90387 -9.89350 -0.99680 -0.92760 -0.91437 -0.86503 -0.72932 -0.70261 -0.69168 -0.62056 -0.58666 -0.56446 -0.54005 -0.50253 -0.48370 -0.44248 -0.43092 -0.42509 -0.40944 -0.40721 -0.39635 -0.38072 -0.36073 -0.35963 -0.35487 -0.34673 -0.33988 -0.32162 -0.31937 -0.31069 -0.31017 -0.29404 -0.27225 -0.24171 -0.22302 -0.21493 -0.20430 -0.00029 0.03802 0.05219 0.08371 0.09112 0.09254 0.10249 0.10879 0.11220 0.12416 0.12746 0.13697 0.14853 0.15077 0.15898 0.16496 0.16879 0.17536 0.17812 0.18879 0.19188 0.19353 0.20469 0.21575 0.22033 0.23616 0.24313 0.25685 0.26893 0.27224 0.28819 0.29407 0.29475 0.30058 0.31046 0.32384 0.33459 0.34505 0.35456 0.37344 0.38885 0.41879 0.42937 0.43938 0.44670 0.46020 0.47181 0.47613 0.49060 0.49439 0.51438 0.60967 0.62415 0.66116 0.70750 0.73362 0.76117 0.77170 0.79075 0.80213 0.83060 0.84040 0.85683 0.87104 0.88251 0.89438 0.91072 0.94765 0.95007 0.96678 1.01298 1.02957 1.05437 1.06636 1.08019 1.08639 1.09049 1.10441 1.14837 1.15360 1.15657 1.17073 1.22859 1.27684 1.30116 1.31699 1.44163 1.45594 1.67503 1.69401 1.73187 22.36912 22.45318 22.49839 22.56198 22.58218 22.61996 22.64577 22.65610 31.50103 41.51146 41.52378 41.55804 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.432894 -0.316619 -0.307115 -0.138778 -0.073865 -0.407213 -0.407232 -0.401371 -0.398590 0.313908 -0.208619 -0.676987 0.215386 0.225755 0.197978 0.195393 0.224597 0.264406 0.215414 0.210737 0.264170 0.323925 0.226147 0.225876 0.211629 0.227645 0.226318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.108969 -0.316619 -0.307115 -0.138778 0.141521 0.016521 0.012757 0.078450 0.076317 0.313908 0.243404 -0.011396 0.00000 3.53487314e-01 -7.21422325e-01 -6.11554525e-03 1.31135352e+02 4.09039745e-01 9.77443506e+01 -3.27658176e+00 -1.95413475e+00 8.14869139e+01 -12.5759 0.0005 0.0006 0.0007 10.7921 12.8441 35.1318 45.4428 96.7886 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 34.0994 45.3915 96.7823 109.3463 118.6710 174.4591 196.5112 250.5877 271.1877 300.5846 315.0909 336.2164 341.9327 359.9736 454.9538 464.7792 494.1291 550.6141 632.2421 692.3044 765.5888 800.2145 803.1763 809.7869 845.3446 938.3196 958.6614 972.1011 977.2125 1017.6302 1032.8517 1058.8602 1096.0830 1110.9775 1119.9673 1138.8810 1148.2517 1178.6341 1198.9878 1227.4990 1247.3223 1263.1115 1269.9868 1305.1940 1335.3257 1340.6184 1349.9665 1354.1467 1363.1656 1379.3928 1397.9103 1416.1387 1451.4860 1463.7573 1463.8904 1472.0150 1476.5298 1478.4809 1491.2468 1635.8959 2955.5860 2959.5211 2981.1203 2984.8019 2994.6881 3010.1596 3022.6671 3059.6374 3067.3127 3067.5165 3091.2053 3094.6300 3105.9534 3118.9002 3543.5515 4.2482 2.2084 4.4570 3.2732 3.5281 3.5695 2.5547 1.1892 1.5038 4.0363 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