Gaussian 09 GINC-KIMIK2028 CBGUSER 000094142 EM64L-G09RevD.01 21-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 225.1763031999999 0 1 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22167.inp" -scrdir="/scratch/" chk=000094142.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094142 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 19 14 12 12 12 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 1 1 1 18.9984033 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 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 1.0078250 1 2 0 0 0 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 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 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 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 3 10 11 5 6 7 8 9 7 19 8 20 21 22 13 23 24 25 26 27 28 29 13 14 15 30 16 31 17 32 18 33 18 34 1.3393 1.4104 1.4493 1.4496 1.3949 1.3949 1.395 1.3949 1.4544 1.3948 1.0864 1.3949 1.0863 1.086 1.0874 1.354 1.0866 1.0959 1.0958 1.095 1.0958 1.0958 1.0949 1.4736 1.3855 1.3854 1.0868 1.3948 1.0853 1.3948 1.0867 1.3949 1.0861 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 3 3 10 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 13 13 14 9 9 12 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 5 6 6 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 12 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 120.421 120.4186 119.1572 120.012 119.9909 119.997 119.9938 119.977 120.0291 119.9985 121.8017 118.192 120.0068 121.8735 118.1151 120.0069 122.6615 117.3132 119.997 121.0533 118.9492 125.2168 114.3159 120.4573 111.4755 111.1613 110.7611 106.681 109.1288 107.4623 111.4941 111.1147 110.7628 106.6492 109.153 107.4966 119.3124 119.3293 121.3584 125.1958 120.7072 114.0888 119.3238 123.2196 117.4412 119.3191 121.5824 119.0984 119.9986 120.0582 119.9423 120.0049 120.0316 119.9635 119.9989 120.0058 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 6 6 2 2 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 19 19 3 3 20 20 4 4 23 23 14 14 15 15 13 13 15 15 13 13 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34 2 2 2 2 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 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 5 6 24 25 26 24 25 26 27 28 29 27 28 29 7 19 7 19 8 20 8 20 5 21 5 21 6 22 6 22 13 23 13 23 4 21 4 21 4 22 4 22 12 30 12 30 9 30 9 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 30.0112 -149.9187 -150.6451 29.425 42.2499 161.1349 -79.4677 -137.102 -18.217 101.1804 42.1609 160.9871 -79.6017 -138.4872 -19.661 99.7502 -179.9215 1.1127 0.0084 -178.9574 179.9381 0.7253 0.0082 -179.2046 0.0162 178.41 -179.9767 -1.5829 0.0004 179.736 179.9933 -0.2711 -20.0048 161.1473 160.0023 -18.8457 -0.0206 -178.4987 178.9822 0.5041 -0.0126 -179.7537 179.2295 -0.5117 179.075 -2.0346 -2.143 176.7474 -20.0068 161.0382 159.9882 -18.9668 -179.9992 -1.4642 0.006 178.541 -179.9964 -0.0922 -0.0015 179.9026 0.0025 179.6605 -178.6165 1.0416 -0.0114 179.9917 -179.918 0.0851 179.9091 -0.0153 0.2506 -179.6738 -179.9046 0.0198 0.0924 -179.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8128 LenP2D= 26385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00271 0.01039 0.01167 0.01246 0.01820 0.01892 0.01896 0.01939 0.01972 0.02059 0.02119 0.02151 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02164 0.02182 0.02204 0.02219 0.02228 0.02257 0.02611 0.07232 0.07275 0.07397 0.07526 0.15643 0.15787 0.15978 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16017 0.16039 0.16096 0.16211 0.16385 0.21469 0.21998 0.22065 0.22087 0.22520 0.23008 0.23616 0.24465 0.24959 0.24999 0.25014 0.25469 0.26114 0.30600 0.34079 0.34144 0.34151 0.34187 0.34243 0.34481 0.34903 0.35150 0.35195 0.35216 0.35258 0.35270 0.35280 0.35310 0.35343 0.35365 0.35832 0.37207 0.38425 0.39540 0.41839 0.42310 0.42438 0.43130 0.44670 0.46212 0.46449 0.46508 0.46580 0.46891 0.47481 0.48034 0.52103 0.52491 0.54956 RFO step: Lambda=-4.97486899D-07. 1 2 3 0.00158802 0.00000227 0.00000000 0.00000101 0.00000025 0.00000025 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 R29 R30 R31 R32 R33 R34 R35 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 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66810 2.64118 2.77432 2.77403 2.71191 2.70606 2.69685 2.69375 2.76831 2.64844 2.06687 2.65231 2.06638 2.07125 2.07461 2.59552 2.07939 2.09612 2.08119 2.09631 2.09601 2.08100 2.09625 2.77746 2.70044 2.69742 2.07759 2.66000 2.06887 2.66423 2.07212 2.65986 2.06768 2.65431 2.06721 2.09728 2.09335 2.09255 2.11706 2.11950 2.04663 2.03356 2.16543 2.08419 2.11412 2.09665 2.07242 2.10667 2.10120 2.07532 2.12876 2.08996 2.06446 2.13663 2.07409 2.07246 2.22247 1.99626 2.06445 1.95263 1.91022 1.95227 1.88198 1.88246 1.88158 1.95093 1.91105 1.95092 1.88292 1.88261 1.88290 2.15728 2.07479 2.05112 2.21238 2.06908 2.00173 2.12017 2.09395 2.06907 2.12768 2.07742 2.07809 2.06914 2.12235 2.09169 2.06170 2.12494 2.09654 2.07124 2.07539 2.13656 0.00010 3.14117 3.14006 -0.00206 1.05923 -3.13913 -1.05502 -2.08073 0.00410 2.08820 1.05757 -3.14015 -1.05471 -2.08565 -0.00019 2.08525 3.14107 0.00007 -0.00001 -3.14102 -3.14098 0.00080 0.00011 -3.14130 -0.00046 3.14030 3.14147 -0.00095 0.00056 -3.14142 -3.14135 -0.00015 -0.00699 3.13494 3.13495 -0.00630 0.00020 -3.14057 3.14122 0.00044 -0.00040 3.14158 3.14101 -0.00020 -3.14126 0.00048 -0.00002 -3.14147 0.00976 -3.13197 -3.13238 0.00907 -3.14114 0.00155 0.00099 -3.13949 3.14115 0.00008 -0.00097 3.14115 -0.00034 -3.14134 3.14016 -0.00084 0.00028 -3.14138 3.14135 -0.00031 -3.14158 -0.00040 -0.00057 3.14062 -3.14158 0.00043 0.00009 -3.14110 0.00028 0.00005 0.00003 0.00008 -0.00005 0.00000 -0.00003 -0.00004 0.00005 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00000 0.00002 -0.00007 0.00004 -0.00010 -0.00007 -0.00002 0.00005 -0.00002 0.00004 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 0.00005 0.00013 -0.00018 -0.00004 0.00007 -0.00004 -0.00002 -0.00003 0.00006 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00005 0.00002 0.00005 0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00003 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00022 0.00011 0.00019 0.00000 0.00001 -0.00004 0.00006 -0.00023 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00004 -0.00008 -0.00003 -0.00006 -0.00009 -0.00004 -0.00007 -0.00004 -0.00005 -0.00001 0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00004 -0.00007 -0.00003 0.00015 0.00024 -0.00039 -0.00007 0.00017 -0.00010 -0.00011 0.00004 0.00007 0.00008 0.00000 -0.00008 0.00002 0.00012 -0.00014 0.00003 0.00010 -0.00013 0.00008 0.00001 -0.00009 0.00005 -0.00004 -0.00001 -0.00021 0.00001 0.00002 -0.00023 0.00009 0.00034 -0.00018 -0.00005 0.00001 -0.00024 0.00013 0.00034 -0.00001 -0.00004 0.00005 0.00009 -0.00008 -0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00001 -0.00009 0.00004 0.00004 -0.00010 -0.00003 0.00013 0.00142 0.00135 0.00145 0.00138 -0.00267 -0.00308 -0.00264 -0.00270 -0.00311 -0.00267 -0.00275 -0.00319 -0.00279 -0.00271 -0.00316 -0.00276 0.00012 0.00063 0.00019 0.00069 -0.00011 0.00013 -0.00018 0.00006 -0.00014 -0.00048 -0.00005 -0.00039 0.00016 0.00013 0.00007 0.00004 -0.00088 -0.00056 -0.00079 -0.00047 -0.00003 0.00030 -0.00053 -0.00020 0.00000 0.00003 -0.00023 -0.00020 -0.00024 -0.00062 -0.00057 -0.00095 -0.00213 -0.00176 -0.00203 -0.00166 -0.00015 -0.00051 -0.00026 -0.00062 0.00012 0.00003 0.00022 0.00012 0.00010 -0.00006 0.00046 0.00030 -0.00002 0.00002 0.00007 0.00012 0.00000 0.00011 0.00015 0.00026 -0.00004 -0.00015 -0.00008 -0.00019 0.00034 0.00016 0.00008 0.00013 -0.00009 -0.00002 -0.00002 -0.00009 0.00028 0.00004 0.00000 0.00005 0.00002 -0.00005 0.00001 0.00006 -0.00005 0.00007 0.00003 -0.00021 0.00008 0.00008 -0.00015 0.00013 -0.00016 -0.00013 -0.00008 0.00009 -0.00005 0.00006 -0.00001 -0.00007 0.00000 -0.00008 -0.00002 0.00015 0.00022 -0.00037 0.00002 0.00008 -0.00010 -0.00006 -0.00007 0.00013 0.00002 0.00010 -0.00012 0.00010 0.00009 -0.00018 0.00006 0.00021 -0.00027 -0.00001 0.00004 -0.00003 -0.00011 0.00010 0.00000 -0.00006 -0.00019 -0.00024 0.00022 0.00024 0.00005 0.00002 -0.00027 -0.00007 0.00026 0.00017 -0.00010 -0.00013 -0.00004 0.00018 0.00016 0.00000 -0.00016 -0.00008 0.00020 -0.00011 -0.00006 0.00010 -0.00004 -0.00010 0.00006 0.00004 -0.00011 -0.00006 0.00017 -0.00011 -0.00007 0.00018 -0.00127 -0.00095 -0.00111 -0.00080 0.00162 0.00173 0.00152 0.00147 0.00158 0.00137 0.00160 0.00176 0.00141 0.00175 0.00191 0.00156 0.00024 -0.00044 -0.00006 -0.00075 -0.00033 -0.00076 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0.00033 0.00039 -0.00015 -0.00031 -0.00006 0.00001 0.00030 0.00024 -0.00015 -0.00008 0.00023 0.00025 -0.00008 -0.00017 -0.00011 0.00027 -0.00016 -0.00007 0.00011 -0.00004 -0.00015 0.00012 0.00003 -0.00020 -0.00002 0.00021 -0.00021 -0.00010 0.00030 0.00016 0.00040 0.00034 0.00059 -0.00104 -0.00135 -0.00112 -0.00123 -0.00153 -0.00130 -0.00114 -0.00143 -0.00138 -0.00096 -0.00125 -0.00119 0.00037 0.00018 0.00013 -0.00006 -0.00043 -0.00063 -0.00020 -0.00039 -0.00005 0.00028 -0.00012 0.00021 -0.00002 0.00011 0.00005 0.00018 0.00228 0.00164 0.00220 0.00157 -0.00001 -0.00033 0.00017 -0.00015 0.00015 0.00002 0.00034 0.00021 -0.00084 -0.00039 -0.00018 0.00026 -0.00347 -0.00390 -0.00328 -0.00371 -0.00028 -0.00074 -0.00047 -0.00093 0.00028 0.00003 0.00046 0.00021 0.00015 -0.00004 0.00060 0.00042 -0.00013 -0.00007 0.00012 0.00018 0.00005 0.00020 0.00024 0.00038 -0.00006 -0.00021 -0.00012 -0.00027 2.66885 2.64113 2.77451 2.77436 2.71183 2.70604 2.69679 2.69371 2.76836 2.64847 2.06689 2.65235 2.06640 2.07122 2.07460 2.59553 2.07938 2.09612 2.08118 2.09604 2.09600 2.08104 2.09603 2.77755 2.70023 2.69728 2.07755 2.66011 2.06882 2.66432 2.07208 2.65974 2.06764 2.65416 2.06716 2.09759 2.09381 2.09179 2.11701 2.11974 2.04643 2.03339 2.16540 2.08439 2.11422 2.09674 2.07222 2.10678 2.10141 2.07499 2.12885 2.09027 2.06407 2.13669 2.07415 2.07234 2.22242 1.99633 2.06444 1.95236 1.91004 1.95205 1.88197 1.88279 1.88197 1.95078 1.91073 1.95086 1.88293 1.88291 1.88314 2.15713 2.07471 2.05134 2.21263 2.06899 2.00156 2.12006 2.09422 2.06891 2.12761 2.07753 2.07805 2.06899 2.12247 2.09172 2.06151 2.12493 2.09675 2.07103 2.07529 2.13687 0.00026 3.14157 3.14040 -0.00147 1.05819 -3.14048 -1.05615 -2.08195 0.00257 2.08690 1.05643 -3.14158 -1.05609 -2.08661 -0.00143 2.08405 3.14144 0.00025 0.00011 -3.14108 -3.14141 0.00017 -0.00008 3.14149 -0.00051 3.14058 3.14135 -0.00075 0.00054 -3.14131 -3.14130 0.00003 -0.00472 3.13659 3.13715 -0.00473 0.00019 -3.14090 3.14139 0.00029 -0.00026 -3.14159 3.14135 0.00001 3.14109 0.00009 -0.00021 -3.14121 0.00630 -3.13587 -3.13566 0.00536 -3.14142 0.00081 0.00053 -3.14042 3.14143 0.00011 -0.00051 3.14136 -0.00019 -3.14138 3.14077 -0.00042 0.00014 -3.14145 3.14146 -0.00013 -3.14153 -0.00020 -0.00033 3.14100 3.14155 0.00022 -0.00004 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000039 0.008392 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.296937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 3 10 11 5 6 7 8 9 7 19 8 20 21 22 13 23 24 25 26 27 28 29 13 14 15 30 16 31 17 32 18 33 18 34 1.4119 1.3977 1.4681 1.468 1.4351 1.432 1.4271 1.4255 1.4649 1.4015 1.0937 1.4035 1.0935 1.0961 1.0978 1.3735 1.1004 1.1092 1.1013 1.1093 1.1092 1.1012 1.1093 1.4698 1.429 1.4274 1.0994 1.4076 1.0948 1.4098 1.0965 1.4075 1.0942 1.4046 1.0939 -DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 10 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 13 13 14 9 9 12 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 5 6 6 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 12 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 120.1655 119.9402 119.8942 121.2985 121.4381 117.2633 116.5144 124.0702 119.4154 121.13 120.1291 118.7409 120.7032 120.3899 118.9069 121.9691 119.7458 118.285 122.4199 118.8366 118.7434 127.3383 114.3775 118.2842 111.8772 109.4475 111.857 107.8295 107.8572 107.8068 111.78 109.4948 111.7794 107.8831 107.8656 107.8822 123.6028 118.8768 117.5203 126.76 118.5494 114.6906 121.4765 119.9747 118.5488 121.9069 119.0274 119.0657 118.5532 121.6017 119.8451 118.127 121.7504 120.1227 118.6731 118.9109 122.416 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 6 6 2 2 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 19 19 3 3 20 20 4 4 23 23 14 14 15 15 13 13 15 15 13 13 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 2 2 2 2 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 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 5 6 24 25 26 24 25 26 27 28 29 27 28 29 7 19 7 19 8 20 8 20 5 21 5 21 6 22 6 22 13 23 13 23 4 21 4 21 4 22 4 22 12 30 12 30 9 30 9 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 0.0059 179.9757 179.9123 -0.118 60.6896 -179.8589 -60.4485 -119.2168 0.2347 119.6451 60.5943 -179.9174 -60.4307 -119.499 -0.0108 119.476 179.9702 0.0038 -0.0008 -179.9673 -179.9646 0.0459 0.0063 180.0169 -0.0264 179.926 179.993 -0.0546 0.0322 -179.9899 -179.9863 -0.0084 -0.4007 179.6191 179.6192 -0.361 0.0115 -179.9415 179.9784 0.0254 -0.023 -180.0009 179.9666 -0.0113 180.0192 0.0274 -0.0013 -179.9931 0.5593 -179.4486 -179.4723 0.5198 -179.9742 0.089 0.057 -179.8798 179.9744 0.0043 -0.0553 179.9746 -0.0195 -179.9857 179.9181 -0.048 0.0159 -179.988 179.986 -0.018 -179.9993 -0.0228 -0.0325 179.944 180.001 0.0245 0.0049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.069369 0.000000 10.665728 1.410422 0.000000 7.896372 4.200284 2.789863 0.000000 9.916018 2.429658 1.394922 2.416127 0.000000 10.172728 2.429373 1.394891 2.415985 2.416012 0.000000 8.522170 3.705208 2.415927 1.395034 1.394772 2.789658 0.000000 8.819471 3.705196 2.416107 1.394889 2.789879 1.394893 2.416069 0.000000 6.459576 5.654662 4.244241 1.454378 3.746656 3.747010 2.467556 2.468079 0.000000 12.755731 1.449294 2.481898 5.089736 2.912632 3.702536 4.284215 4.856118 6.509255 0.000000 12.966114 1.449561 2.482101 5.090301 3.705533 2.909660 4.858493 4.282641 6.510084 2.499754 0.000000 4.110083 7.985653 6.591787 3.870073 5.813987 6.234012 4.423404 4.962532 2.510976 8.646201 8.955895 0.000000 5.583699 6.529539 5.145133 2.493958 4.346882 4.891050 2.961380 3.714415 1.354023 7.172951 7.544269 1.473616 0.000000 3.637945 8.593250 7.185111 4.404371 6.576371 6.624852 5.209288 5.270259 2.961485 9.422881 9.396980 1.385542 2.467881 0.000000 3.638107 8.888042 7.533262 4.945549 6.627327 7.309697 5.270361 6.106320 3.714161 9.381987 9.969829 1.385392 2.467967 2.415954 0.000000 2.368009 9.987133 8.578488 5.794923 7.953136 7.995193 6.576463 6.627155 4.346978 10.804813 10.781578 2.399620 3.746964 1.394817 2.789785 0.000000 2.368158 10.241860 8.872102 6.216158 7.995298 8.571204 6.624915 7.309591 4.890841 10.769145 11.284335 2.399434 3.746956 2.789613 1.394817 2.415985 0.000000 1.339303 10.736413 9.334680 6.572922 8.578557 8.872052 7.185209 7.533123 5.145097 11.416558 11.651653 2.770781 4.244397 2.415918 2.416061 1.394864 1.394942 0.000000 10.486132 2.689525 2.173282 3.388018 1.086363 3.412229 2.134771 3.875760 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13092 0.86137 1.02366 0.90576 1.12523 1.42368 1.39790 0.31985 0.48772 0.49647 1.15901 0.83129 0.80147 0.69439 0.93535 0.93511 1.24678 0.06886 0.04606 0.45685 1.17437 0.81403 0.76713 0.28988 0.83413 0.93972 0.81884 -0.09294 -0.10660 0.10675 1.17427 0.81390 0.75589 0.37608 0.92096 0.90725 0.81961 -0.13719 -0.27655 0.11623 1.17429 0.81400 0.74678 0.53143 0.93082 0.91750 0.80604 0.05849 0.16992 0.24083 1.17428 0.81402 0.74591 0.53387 0.93454 0.91389 0.80840 0.07893 0.14114 0.24030 1.17434 0.81393 0.75049 0.55751 0.93420 0.90862 0.79160 0.12284 0.15067 0.22021 1.17435 0.81398 0.75037 0.55445 0.93238 0.91325 0.78711 0.11243 0.17458 0.23056 1.17435 0.81389 0.75262 0.53655 0.92403 0.94290 0.76324 0.03299 0.14166 0.25531 1.17422 0.81439 0.73478 0.69524 0.93064 0.82269 0.95283 0.21486 0.10978 0.21675 1.17422 0.81439 0.73478 0.69540 0.89180 0.86160 0.95261 0.18382 0.14222 0.21606 1.17431 0.81386 0.75884 0.38154 0.92598 0.91768 0.79364 -0.13812 -0.29160 0.14159 1.17433 0.81393 0.74884 0.54348 0.91011 0.94110 0.78020 0.02876 0.14431 0.26063 1.17432 0.81398 0.75183 0.53445 0.92805 0.92528 0.78968 0.09618 0.13795 0.22149 1.17433 0.81402 0.75172 0.53082 0.92497 0.93020 0.78672 0.08196 0.16676 0.23103 1.17432 0.81408 0.74909 0.53616 0.93107 0.91940 0.79716 0.07777 0.16695 0.24628 1.17431 0.81410 0.74886 0.53742 0.93990 0.91007 0.79893 0.09923 0.13170 0.24494 1.17440 0.81401 0.78074 0.26127 0.70671 0.96638 0.86238 0.01830 -0.05257 0.16080 0.52068 0.24155 0.52055 0.24057 0.52188 0.24422 0.52071 0.24278 0.52372 0.25327 0.51526 0.24198 0.51572 0.25647 0.51883 0.25769 0.51518 0.24165 0.51585 0.25664 0.51883 0.25800 0.52313 0.25350 0.52048 0.23729 0.51925 0.23602 0.51582 0.23327 0.51565 0.23293 5.1490 0.4117 -0.0460 5.1656 -97.2113 -92.8773 -110.6406 -0.3541 -0.1526 0.3237 3.0317 7.3658 -10.3975 -0.3541 -0.1526 0.3237 264.4994 -2.3714 -0.2487 -24.8205 17.6311 2.9106 -18.8156 -1.0406 1.8401 -14.6770 -10555.7232 -715.1149 -206.1371 -57.1301 -22.3776 -5.4993 0.8181 1.3971 -0.6787 -1726.1841 -1868.1939 -155.0048 46.9343 2.1213 0.3062 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 0 0 0 0 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.375449 0.000000 10.981999 1.397654 0.000000 8.095271 4.296709 2.899060 0.000000 10.204355 2.469180 1.435081 2.473615 0.000000 10.416983 2.468157 1.431983 2.479343 2.448010 0.000000 8.803531 3.749425 2.470466 1.427111 1.401493 2.816543 0.000000 9.043395 3.746621 2.464332 1.425471 2.806848 1.403543 2.425888 0.000000 6.650481 5.760683 4.363095 1.464927 3.835434 3.801430 2.554412 2.495831 0.000000 13.085259 1.468105 2.484136 5.189715 2.881218 3.809575 4.282643 4.948051 6.630528 0.000000 13.254833 1.467955 2.481192 5.189995 3.809437 2.877635 4.951390 4.281168 6.607352 2.541347 0.000000 4.238480 8.157985 6.771468 3.918628 5.967945 6.338250 4.568362 5.033699 2.542231 8.848062 9.108492 0.000000 5.707288 6.712444 5.334824 2.544246 4.498179 5.015200 3.098777 3.799296 1.373488 7.378422 7.713858 1.469768 0.000000 3.705649 8.839637 7.442887 4.548097 6.861655 6.754620 5.502499 5.364953 3.083942 9.698984 9.617567 1.429009 2.554809 0.000000 3.703970 9.112054 7.760893 5.035863 6.774826 7.509838 5.390543 6.277886 3.796140 9.632772 10.179890 1.427413 2.494807 2.442253 0.000000 2.425215 10.246996 8.850080 5.954161 8.243452 8.149013 6.870542 6.753830 4.489427 11.092959 11.017107 2.474681 3.839780 1.407614 2.824307 0.000000 2.425668 10.488269 9.124953 6.341826 8.174256 8.794085 6.784279 7.509510 5.014246 11.037813 11.518752 2.480421 3.804937 2.833746 1.409848 2.464484 0.000000 1.411898 10.969114 9.577081 6.695908 8.792824 9.042949 7.392189 7.681576 5.259806 11.673604 11.867152 2.826591 4.295451 2.420025 2.414060 1.407536 1.404601 0.000000 10.798871 2.721511 2.198058 3.450511 1.093741 3.448663 2.152815 3.900333 4.705387 2.530014 4.183155 6.603475 5.152384 7.628596 7.234681 8.976317 8.644488 9.396540 0.000000 11.150603 2.725562 2.197852 3.455171 3.450585 1.093484 3.909706 2.156247 4.652038 4.187492 2.531567 7.189087 5.940278 7.451270 8.427510 8.816010 9.665687 9.806538 4.372501 0.000000 8.374305 4.617040 3.449976 2.188642 2.149727 3.912380 1.096058 3.429032 2.803842 4.891224 5.915402 4.226124 2.825779 5.373201 4.787921 6.660503 6.197707 6.979774 2.446801 5.005658 0.000000 8.804199 4.623507 3.449993 2.178711 3.904645 2.158039 3.425001 1.097834 2.692865 5.919974 4.901862 5.070626 4.066134 5.100882 6.426095 6.426184 7.533979 7.502754 4.998165 2.460061 4.345306 0.000000 6.475328 6.266327 4.894934 2.165058 4.638643 4.032988 3.487447 2.630133 1.100365 7.296865 6.910265 2.782319 2.128274 2.771290 4.188411 4.137920 5.207321 5.154234 5.598107 4.681645 3.876989 2.354551 0.000000 12.920191 2.144596 2.824471 5.235326 2.875945 4.179937 4.204500 5.175102 6.621461 1.109221 3.284210 8.711125 7.253714 9.634629 9.410981 11.008681 10.814941 11.515396 2.331626 4.680380 4.674176 6.185951 7.361547 0.000000 14.163163 2.108286 3.388994 6.206883 3.966299 4.576368 5.366801 5.827364 7.661612 1.101318 2.577075 9.924726 8.456126 10.740612 10.729587 12.140142 12.133428 12.751267 3.618350 4.738485 5.992538 6.730435 8.274010 1.786435 0.000000 12.917131 2.144424 2.822594 5.232000 2.872394 4.178305 4.200631 5.172565 6.617929 1.109321 3.286666 8.708776 7.251643 9.633084 9.407718 11.006734 10.811488 11.512532 2.327224 4.679789 4.669551 6.183665 7.356738 1.793212 1.786257 0.000000 13.171597 2.143220 2.818512 5.232898 4.177241 2.868451 5.176393 4.200332 6.584143 3.284849 1.109160 9.098506 7.752090 9.512214 10.226227 10.894156 11.531459 11.802829 4.674655 2.328114 6.180802 4.682250 6.782021 4.167265 3.349972 3.764064 0.000000 14.295256 2.108678 3.387502 6.207283 4.577748 3.962981 5.830730 5.365201 7.644935 2.577864 1.101218 10.121030 8.704343 10.679013 11.146377 12.082054 12.503802 12.900744 4.735632 3.619391 6.724538 6.003080 7.990228 3.349754 2.136886 3.353828 1.786913 0.000000 13.168945 2.143312 2.817464 5.231441 4.175719 2.867836 5.174773 4.199468 6.582635 3.284800 1.109287 9.095252 7.748631 9.508491 10.223521 10.890765 11.528927 11.800002 4.673283 2.328247 6.179313 4.681691 6.782466 3.760816 3.352118 4.168579 1.793231 1.787006 0.000000 6.218215 6.549563 5.238666 2.794515 4.162227 5.219203 2.801411 4.199273 2.130377 7.006207 7.703260 2.172301 1.099412 3.491391 2.630376 4.646971 4.039383 4.833083 4.609691 6.238569 2.165870 4.703742 3.098560 6.796360 8.104608 6.795886 7.834539 8.620252 7.829487 0.000000 4.579131 8.392661 7.013589 4.195271 6.634488 6.155058 5.357623 4.751781 2.807503 9.380962 9.032229 2.191788 2.803009 1.094799 3.442246 2.157064 3.928417 3.407346 7.510275 6.737021 5.449550 4.309135 2.132530 9.389382 10.379945 9.389017 8.868876 10.116661 8.864292 3.876952 0.000000 4.587470 8.880258 7.586731 5.076965 6.455832 7.540742 5.132934 6.430108 4.062730 9.241242 10.055277 2.181470 2.689373 3.437833 1.096521 3.920824 2.166123 3.407644 6.761779 8.531081 4.350733 6.755494 4.693852 8.958615 10.342472 8.954775 10.171911 10.962561 10.169552 2.353015 4.353962 0.000000 2.645413 10.875799 9.488742 6.627640 9.007358 8.659399 7.668150 7.256071 5.184162 11.813055 11.536573 3.473117 4.740073 2.189228 3.918225 1.094171 3.445927 2.170538 9.805294 9.223353 7.561866 6.777203 4.632844 11.771625 12.833872 11.770201 11.357619 12.620744 11.353939 5.629801 2.504361 5.014701 0.000000 2.652045 11.268274 9.931474 7.228450 8.890904 9.701925 7.527192 8.458319 5.967074 11.716759 12.363747 3.477820 4.686737 3.927474 2.192595 3.448124 1.093922 2.170665 9.260968 10.611554 6.830029 8.548333 6.245435 11.446286 12.817581 11.442308 12.410554 13.318929 12.408350 4.729788 5.022023 2.518351 4.335618 0.000000 1.9858098 0.1124033 0.1065272 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8044 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.06D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -772.562453571001 -772.653791197746 -0.091337626744 -772.796981095957 -0.143189898211 -772.451547074236 0.345434021721 -772.810812178180 -0.359265103945 -772.848444260565 -0.037632082385 -772.848861574806 -0.000417314241 -772.848977705992 -0.000116131186 -772.848982945056 -0.000005239065 -772.848959055788 0.000023889268 -772.848959066333 -0.000000010544 -772.848959296306 -0.000000229973 -772.848959380008 -0.000000083702 -772.848959392654 -0.000000012647 -772.848959393201 -0.000000000547 -772.848959393250 -0.000000000049 -772.848959393232 0.000000000018 -772.848959393 17 7.700423621082e+02 -4.077619270430e+03 1.396561778466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02575958e+00 1.61981371e-01 -1.81029218e-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 28 29 30 31 32 33 34 9 7 6 6 6 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 1 1 1 -0.051869994 -0.006490268 -0.000414319 -0.006554331 -0.001399341 -0.000681537 0.040782813 0.003962540 0.001165175 -0.029548107 0.000094092 -0.000805985 -0.015545461 0.018155923 -0.003443437 -0.008614891 -0.021517531 0.004776314 0.017809928 0.014466295 -0.003490667 0.012229385 -0.009101352 0.000008915 0.006756083 -0.003892305 0.000739868 0.001201513 0.002917068 -0.003534807 0.001886814 -0.001945121 0.003401564 0.051052125 0.001553056 -0.000591332 -0.016228205 0.004297023 -0.000300730 -0.020809322 -0.018330640 -0.005108722 -0.016155139 0.011892267 0.002269345 -0.005510138 -0.014604818 -0.003793053 -0.010726058 0.012844579 0.004604789 0.044148489 0.006753745 0.001201437 0.005291180 0.003413688 -0.001718926 0.005970264 -0.001986108 0.001329804 -0.006825868 0.001311655 -0.001952468 -0.004574894 -0.004158688 0.001939788 -0.005938823 -0.007084481 0.002531442 -0.004822437 0.004076824 0.003257384 0.004764560 -0.002888777 0.001033309 0.001327889 0.010486534 -0.006985208 -0.003850598 -0.005106700 -0.003041856 0.004010133 0.003924539 -0.001176656 0.004097449 -0.009852462 0.007194450 0.005692896 0.006666631 0.001888407 0.006336933 -0.001260730 -0.001302986 0.004134671 0.003992884 0.001213392 -0.004401832 -0.004951505 -0.001701800 -0.005517026 0.003761483 0.001489104 0.051869994 0.012131616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -772.870980771710 -772.872211589807 -0.001230818097 -772.872213696043 -0.000002106236 -772.872213938953 -0.000000242910 -772.872287731821 -0.000073792868 -772.872287890355 -0.000000158534 -772.872287932054 -0.000000041699 -772.872288136073 -0.000000204019 -772.872288147295 -0.000000011222 -772.872288147492 -0.000000000197 -772.872288147558 -0.000000000066 -772.872288147538 0.000000000020 -772.872288148 12 7.688761348173e+02 -4.036465241952e+03 1.376631248606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.263920 -14.029391 -9.980698 -9.947461 -9.936428 -9.936168 -9.917139 -9.912293 -9.911517 -9.909804 -9.909487 -9.903461 -9.901763 -9.901295 -9.900558 -9.900182 -9.898299 -9.896815 -1.091108 -0.872998 -0.785071 -0.769576 -0.720656 -0.688646 -0.683945 -0.682029 -0.660544 -0.647412 -0.602658 -0.565936 -0.552703 -0.546438 -0.522697 -0.497630 -0.478240 -0.473953 -0.445688 -0.438742 -0.421345 -0.420521 -0.410470 -0.401402 -0.394638 -0.382110 -0.380985 -0.377000 -0.374131 -0.371060 -0.362212 -0.346122 -0.341690 -0.336965 -0.331903 -0.320131 -0.319861 -0.307620 -0.295159 -0.286981 -0.277880 -0.243825 -0.232162 -0.222973 -0.199297 -0.155893 -0.070738 -0.041857 -0.032829 -0.009054 0.036806 0.055003 0.064060 0.075522 0.088084 0.091582 0.098134 0.106359 0.116238 0.120310 0.123800 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57.407803 57.391257 57.410318 57.394651 57.406769 57.406657 57.401530 57.395239 57.396943 57.397105 57.397142 57.392538 57.386127 57.384462 80.069766 135.435028 7.688761348173D+02 PT2486.300S 2017-06-21T11:52:17.000+02:00 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 28 29 30 31 32 33 34 F N C C C 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 H H H -0.172573 -0.175171 0.454684 0.529574 -0.390091 -0.385290 -0.424403 -0.443448 -0.337551 -0.666180 -0.666901 0.522286 -0.345689 -0.373210 -0.392541 -0.412288 -0.399456 0.307590 0.237779 0.238887 0.233896 0.236510 0.223008 0.242761 0.227806 0.223479 0.243168 0.227515 0.223177 0.223374 0.242232 0.244725 0.250911 0.251424 0.00000 -9.93617 -9.91714 -9.91229 -9.91152 -9.90980 -9.90949 -9.90346 -9.90176 -9.90130 -9.90056 -9.90018 -9.89830 -9.89682 -1.09111 -0.87300 -0.78507 -0.76958 -0.72066 -0.68865 -0.68394 -0.68203 -0.66054 -0.64741 -0.60266 -0.56594 -0.55270 -0.54644 -0.52270 -0.49763 -0.47824 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13098 0.86134 1.02514 0.91693 1.09943 1.42184 1.39547 0.35075 0.49815 0.51011 1.15907 0.83123 0.80735 0.69992 0.94170 0.92941 1.22553 0.07986 0.03673 0.43847 1.17442 0.81408 0.76585 0.32932 0.83062 0.94514 0.78927 -0.08504 -0.15704 0.19506 1.17432 0.81396 0.75262 0.41234 0.90663 0.91049 0.79861 -0.13243 -0.39274 0.21291 1.17432 0.81405 0.74486 0.54242 0.91795 0.91520 0.80047 0.03673 0.12795 0.28559 1.17431 0.81407 0.74323 0.54930 0.92590 0.90611 0.80533 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0.24694 0.51816 0.24576 0.51832 0.26318 0.51675 0.26188 0.51890 0.26886 0.51078 0.25392 0.51331 0.26906 0.51074 0.25395 0.51073 0.25385 0.51337 0.26935 0.51068 0.25394 0.51839 0.26637 0.51748 0.25590 0.51581 0.25366 0.51034 0.23966 0.51038 0.23845 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 28 29 30 31 32 33 34 F N C C C 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 H H H -0.210147 -0.149282 0.398324 0.543288 -0.359543 -0.372288 -0.419271 -0.438005 -0.333363 -0.647484 -0.646045 0.529706 -0.351202 -0.371681 -0.390925 -0.379893 -0.383378 0.308282 0.234835 0.236084 0.218501 0.221370 0.212238 0.235299 0.217631 0.235305 0.235418 0.217277 0.235386 0.215238 0.226622 0.230531 0.250003 0.251169 0.00000 2.70050842e+00 1.82682700e-01 -1.95253000e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8640 0.4643 -0.0050 6.8797 -94.7287 -90.6532 -114.0642 -0.3299 -0.0157 -0.1432 5.0867 9.1622 -14.2489 -0.3299 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AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000094142 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.1763031999999 0 1 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22862.inp" -scrdir="/scratch/" chk=000094142-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 000094142 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 19 14 12 12 12 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 1 1 1 18.9984033 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 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 1.0078250 1 2 0 0 0 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 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 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| 0.000405 0.000073 0.022473 0.004654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.0855329505 212 496 212 64 64 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 34 34 34 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 0 0 0 0 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.375450 0.000000 10.981999 1.397654 0.000000 8.095271 4.296710 2.899060 0.000000 10.204355 2.469181 1.435081 2.473616 0.000000 10.416984 2.468157 1.431983 2.479344 2.448011 0.000000 8.803532 3.749425 2.470466 1.427112 1.401492 2.816544 0.000000 9.043395 3.746621 2.464332 1.425471 2.806848 1.403544 2.425888 0.000000 6.650481 5.760684 4.363096 1.464927 3.835434 3.801431 2.554413 2.495831 0.000000 13.085260 1.468106 2.484136 5.189716 2.881218 3.809575 4.282642 4.948051 6.630529 0.000000 13.254833 1.467955 2.481192 5.189996 3.809438 2.877635 4.951390 4.281169 6.607352 2.541347 0.000000 4.238481 8.157985 6.771468 3.918627 5.967945 6.338251 4.568362 5.033699 2.542231 8.848061 9.108492 0.000000 5.707288 6.712444 5.334824 2.544245 4.498179 5.015201 3.098777 3.799295 1.373488 7.378422 7.713858 1.469768 0.000000 3.705650 8.839637 7.442887 4.548096 6.861655 6.754620 5.502499 5.364952 3.083941 9.698984 9.617567 1.429009 2.554809 0.000000 3.703970 9.112055 7.760893 5.035862 6.774826 7.509838 5.390543 6.277886 3.796140 9.632772 10.179890 1.427413 2.494807 2.442252 0.000000 2.425215 10.246996 8.850081 5.954161 8.243452 8.149013 6.870543 6.753830 4.489426 11.092960 11.017107 2.474681 3.839780 1.407614 2.824307 0.000000 2.425668 10.488269 9.124954 6.341826 8.174256 8.794086 6.784279 7.509510 5.014246 11.037813 11.518753 2.480421 3.804938 2.833745 1.409848 2.464483 0.000000 1.411898 10.969114 9.577081 6.695908 8.792824 9.042949 7.392190 7.681575 5.259806 11.673604 11.867152 2.826591 4.295451 2.420025 2.414059 1.407535 1.404601 0.000000 10.798872 2.721512 2.198058 3.450512 1.093742 3.448664 2.152815 3.900334 4.705388 2.530014 4.183155 6.603475 5.152384 7.628597 7.234682 8.976318 8.644489 9.396540 0.000000 11.150603 2.725562 2.197852 3.455172 3.450585 1.093483 3.909706 2.156247 4.652038 4.187493 2.531568 7.189087 5.940278 7.451270 8.427510 8.816010 9.665687 9.806538 4.372501 0.000000 8.374306 4.617040 3.449975 2.188641 2.149727 3.912380 1.096057 3.429032 2.803843 4.891224 5.915401 4.226124 2.825779 5.373201 4.787922 6.660503 6.197708 6.979775 2.446801 5.005658 0.000000 8.804200 4.623507 3.449993 2.178711 3.904645 2.158039 3.425002 1.097834 2.692865 5.919975 4.901862 5.070627 4.066134 5.100883 6.426095 6.426184 7.533980 7.502755 4.998165 2.460060 4.345306 0.000000 6.475329 6.266327 4.894934 2.165057 4.638643 4.032988 3.487447 2.630132 1.100365 7.296865 6.910265 2.782319 2.128275 2.771290 4.188411 4.137920 5.207321 5.154235 5.598107 4.681645 3.876989 2.354552 0.000000 12.920191 2.144596 2.824471 5.235326 2.875944 4.179937 4.204499 5.175102 6.621461 1.109221 3.284210 8.711124 7.253713 9.634628 9.410980 11.008680 10.814941 11.515396 2.331626 4.680380 4.674176 6.185951 7.361547 0.000000 14.163164 2.108286 3.388993 6.206883 3.966299 4.576368 5.366800 5.827364 7.661612 1.101318 2.577074 9.924725 8.456125 10.740611 10.729587 12.140142 12.133428 12.751267 3.618349 4.738485 5.992537 6.730435 8.274010 1.786435 0.000000 12.917131 2.144424 2.822594 5.232000 2.872394 4.178305 4.200630 5.172565 6.617929 1.109321 3.286666 8.708776 7.251643 9.633084 9.407717 11.006734 10.811488 11.512531 2.327224 4.679789 4.669551 6.183664 7.356738 1.793211 1.786257 0.000000 13.171597 2.143220 2.818511 5.232899 4.177241 2.868450 5.176393 4.200332 6.584143 3.284849 1.109160 9.098506 7.752089 9.512214 10.226226 10.894155 11.531459 11.802829 4.674655 2.328114 6.180801 4.682249 6.782021 4.167266 3.349972 3.764064 0.000000 14.295256 2.108678 3.387503 6.207284 4.577749 3.962981 5.830730 5.365202 7.644936 2.577865 1.101218 10.121030 8.704343 10.679013 11.146378 12.082054 12.503802 12.900745 4.735632 3.619392 6.724538 6.003080 7.990228 3.349755 2.136886 3.353828 1.786914 0.000000 13.168946 2.143311 2.817464 5.231441 4.175719 2.867836 5.174773 4.199468 6.582635 3.284801 1.109287 9.095251 7.748631 9.508491 10.223521 10.890765 11.528927 11.800002 4.673283 2.328248 6.179312 4.681691 6.782466 3.760816 3.352118 4.168579 1.793231 1.787006 0.000000 6.218215 6.549563 5.238666 2.794515 4.162227 5.219203 2.801411 4.199273 2.130377 7.006207 7.703260 2.172300 1.099411 3.491391 2.630377 4.646971 4.039383 4.833083 4.609691 6.238569 2.165870 4.703743 3.098560 6.796359 8.104608 6.795886 7.834538 8.620252 7.829487 0.000000 4.579132 8.392661 7.013589 4.195271 6.634488 6.155058 5.357624 4.751780 2.807503 9.380963 9.032230 2.191789 2.803010 1.094800 3.442246 2.157064 3.928417 3.407346 7.510276 6.737021 5.449550 4.309136 2.132531 9.389382 10.379945 9.389017 8.868876 10.116662 8.864292 3.876952 0.000000 4.587470 8.880258 7.586731 5.076965 6.455831 7.540742 5.132934 6.430108 4.062730 9.241241 10.055277 2.181470 2.689373 3.437833 1.096522 3.920824 2.166124 3.407645 6.761779 8.531081 4.350733 6.755494 4.693852 8.958615 10.342471 8.954775 10.171911 10.962561 10.169552 2.353014 4.353963 0.000000 2.645414 10.875799 9.488741 6.627639 9.007358 8.659399 7.668150 7.256070 5.184161 11.813055 11.536573 3.473117 4.740073 2.189228 3.918224 1.094171 3.445926 2.170538 9.805294 9.223353 7.561866 6.777203 4.632844 11.771624 12.833872 11.770200 11.357618 12.620744 11.353939 5.629800 2.504360 5.014701 0.000000 2.652045 11.268275 9.931474 7.228449 8.890904 9.701925 7.527192 8.458319 5.967074 11.716759 12.363747 3.477821 4.686737 3.927474 2.192595 3.448124 1.093922 2.170665 9.260968 10.611554 6.830029 8.548334 6.245435 11.446286 12.817581 11.442308 12.410553 13.318930 12.408350 4.729788 5.022024 2.518351 4.335618 0.000000 C16H16FN 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 0 0 0 0 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,13,9,14,15,7,8,16,17,5,6,12,4,18,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s12;s12;s14;s15;s1s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9858097 0.1124033 0.1065272 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= 9870 NPrTT= 50512 LenC2= 8044 LenP2D= 26072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.06D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -772.609513358632 -772.683719554892 -0.074206196260 -772.807534321555 -0.123814766663 -772.318624638516 0.488909683040 -772.815342119880 -0.496717481364 -772.871687106923 -0.056344987043 -772.872050341245 -0.000363234322 -772.872211885396 -0.000161544151 -772.872220489385 -0.000008603989 -772.872292572799 -0.000072083415 -772.872292735402 -0.000000162603 -772.872292803671 -0.000000068268 -772.872292974927 -0.000000171256 -772.872292986468 -0.000000011541 -772.872292986942 -0.000000000474 -772.872292987071 -0.000000000129 -772.872292987060 0.000000000011 -772.872292987051 0.000000000009 -772.872292987 18 7.688761147939e+02 -4.036465181557e+03 1.376631240826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736161. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.05D+03 4.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.75D+02 3.90D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.76D+00 1.61D-01. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 8.29D-04 3.71D-03. 69 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 1.20D-07 2.75D-05. 12 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.41D-11 2.61D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.24D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.278 -7.387 172.529 0.009 0.014 80.603 916.988 -34.407 364.928 -0.093 0.087 121.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.800S 2017-06-21T12:00:31.000+02:00 -24.26392 -14.02939 -9.98070 -9.94746 -9.93643 -9.93617 -9.91714 -9.91229 -9.91152 -9.90980 -9.90949 -9.90346 -9.90176 -9.90130 -9.90056 -9.90018 -9.89830 -9.89681 -1.09111 -0.87300 -0.78507 -0.76958 -0.72066 -0.68865 -0.68394 -0.68203 -0.66054 -0.64741 -0.60266 -0.56594 -0.55270 -0.54644 -0.52270 -0.49763 -0.47824 -0.47395 -0.44569 -0.43874 -0.42134 -0.42052 -0.41047 -0.40140 -0.39464 -0.38211 -0.38098 -0.37700 -0.37413 -0.37106 -0.36221 -0.34612 -0.34169 -0.33696 -0.33190 -0.32013 -0.31986 -0.30762 -0.29516 -0.28698 -0.27788 -0.24382 -0.23216 -0.22297 -0.19930 -0.15589 -0.07074 -0.04186 -0.03283 -0.00905 0.03681 0.05500 0.06406 0.07552 0.08808 0.09158 0.09813 0.10636 0.11624 0.12031 0.12380 0.12828 0.13520 0.13578 0.14629 0.14894 0.15359 0.16066 0.16834 0.17797 0.18247 0.19012 0.20550 0.20998 0.21252 0.22422 0.23434 0.24013 0.25416 0.26349 0.26964 0.28288 0.28631 0.29198 0.29677 0.30808 0.31212 0.31278 0.31596 0.32293 0.32406 0.33532 0.33968 0.34081 0.34408 0.35459 0.35696 0.35883 0.36524 0.36735 0.37295 0.38025 0.39142 0.39240 0.39920 0.39942 0.40989 0.41167 0.42388 0.42571 0.43363 0.43720 0.44624 0.45183 0.45340 0.47228 0.48523 0.49547 0.50241 0.50318 0.51180 0.51819 0.54651 0.57045 0.58711 0.58885 0.60306 0.62788 0.64539 0.65619 0.66262 0.67593 0.68825 0.71127 0.74095 0.75612 0.76854 0.77679 0.82967 0.86320 0.89876 0.90126 0.90620 0.91389 0.92871 0.94494 0.95071 0.96514 0.97405 0.98062 1.01214 1.01759 1.04157 1.04788 1.05106 1.05510 1.08447 1.09248 1.09587 1.11709 1.12410 1.13256 1.14478 1.18922 1.22247 1.25349 1.28482 1.30565 1.32276 1.36055 1.36836 1.44692 1.47482 1.49294 1.56259 1.93748 22.25888 22.39305 22.49397 22.51969 22.54584 22.56331 22.56598 22.58067 22.60022 22.62694 22.68876 22.71964 22.75846 22.76432 22.78485 22.81298 31.54619 52.99844 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 28 29 30 31 32 33 34 F N C C C 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 H H H -0.210150 -0.149292 0.398318 0.543285 -0.359540 -0.372276 -0.419287 -0.437995 -0.333364 -0.647472 -0.646053 0.529719 -0.351198 -0.371704 -0.390919 -0.379887 -0.383387 0.308291 0.234830 0.236083 0.218506 0.221369 0.212237 0.235297 0.217630 0.235305 0.235423 0.217277 0.235390 0.215235 0.226626 0.230530 0.250002 0.251170 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 15 16 17 18 F N C C C C C C C C C C C C C C C C -0.210150 -0.149292 0.398318 0.543285 -0.124710 -0.136193 -0.200780 -0.216626 -0.121128 0.040760 0.042037 0.529719 -0.135963 -0.145078 -0.160389 -0.129885 -0.132217 0.308291 0.00000 2.70179249e+00 1.62592521e-01 2.26727597e-03 4.73277849e+02 -7.38703314e+00 1.72528612e+02 9.10931307e-03 1.44219380e-02 8.06026159e+01 -4.6477 -0.0012 0.0003 0.0007 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