Gaussian 09 GINC-KIMIK2031 CBGUSER 000006068 EM64L-G09RevD.01 14-Apr-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 202.1445999999999 0 1 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000006068.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 000006068 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 9 7 9 23 5 7 8 10 6 9 17 11 18 19 12 13 20 21 22 24 25 26 14 27 15 28 16 29 16 30 31 1.2234 1.222 1.3743 1.3723 1.014 1.5602 1.5285 1.5307 1.5456 1.5219 1.513 1.0974 1.5186 1.0959 1.0977 1.3927 1.3926 1.098 1.0909 1.0977 1.0887 1.0953 1.0956 1.3949 1.0863 1.3948 1.084 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 11 11 18 1 1 3 4 4 12 2 2 3 4 4 4 20 20 21 6 6 6 24 24 25 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 23 23 7 8 10 8 10 10 6 9 17 9 17 17 11 18 19 18 19 19 3 4 4 12 13 13 3 5 5 20 21 22 21 22 22 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 114.3515 122.7749 122.8631 102.2933 110.5778 112.8191 111.8087 104.4106 114.1471 116.5981 104.1097 112.067 111.7829 107.2822 104.3722 111.5889 111.6669 109.2156 110.1973 108.4331 105.5039 126.3465 125.6298 107.9683 119.8415 119.8456 120.3129 126.8616 125.7109 107.3725 110.9726 114.8456 110.9423 107.07 105.5649 106.9242 114.4082 110.7936 109.3621 108.0257 106.7238 107.2153 119.8346 121.7164 118.4323 119.8488 123.1977 116.9534 120.0096 120.0054 119.984 119.9994 120.0506 119.9499 119.9946 120.0016 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 23 23 7 7 23 23 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 7 7 10 10 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 17 17 17 4 4 6 6 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 12 12 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 4 1 4 2 5 2 5 6 9 17 6 9 17 6 9 17 1 3 1 3 1 3 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 11 18 19 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -177.1586 5.4357 3.9876 -173.4181 -174.7965 7.7926 4.0561 -173.3547 142.8413 19.2143 -92.9999 -97.9525 138.4205 26.2062 31.2475 -92.3795 155.4062 167.0387 -15.5322 48.7017 -133.8691 -75.1986 102.2306 -53.2713 126.7433 60.0064 -119.979 178.2452 -1.7401 169.7708 -68.6339 52.745 59.4905 -178.9141 -57.5353 -62.8911 58.7043 -179.9168 61.7595 -62.0708 -178.3703 -178.6567 57.513 -58.7865 -64.8108 171.3589 55.0594 165.4325 -17.1187 38.7338 -143.8174 -76.9025 100.5463 -66.8866 55.5124 173.4824 57.7695 -179.8314 -61.8615 172.783 -64.8179 53.152 -179.9936 -1.5055 -0.0083 178.4798 180.0 0.1082 0.0146 -179.8771 -0.0025 179.6503 -178.54 1.1128 -0.0101 -179.9653 179.8883 -0.0669 0.007 179.9169 -179.6459 0.264 -0.0007 -179.9106 179.9546 0.0447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7545 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00254 0.00376 0.00447 0.00524 0.01221 0.01412 0.02034 0.02054 0.02156 0.02157 0.02157 0.02159 0.02165 0.02174 0.02189 0.02250 0.03220 0.03303 0.03669 0.04403 0.04895 0.05017 0.05412 0.05447 0.05593 0.05626 0.05931 0.06793 0.08457 0.08548 0.11612 0.12260 0.15034 0.15930 0.15968 0.15993 0.15999 0.16000 0.16000 0.16006 0.16009 0.16024 0.16124 0.16194 0.16428 0.18183 0.21937 0.21998 0.22022 0.22678 0.23395 0.24098 0.24968 0.25230 0.27211 0.27639 0.29119 0.29623 0.30449 0.30617 0.32452 0.33829 0.33930 0.33984 0.34015 0.34189 0.34205 0.34589 0.34782 0.35050 0.35239 0.35257 0.35263 0.35410 0.35632 0.42201 0.42704 0.44221 0.45314 0.46459 0.46595 0.46797 0.48981 0.49664 0.91595 0.94131 RFO step: Lambda=-3.60549428D-07. 1 2 0.00126443 0.00000098 0.00000096 0.00000073 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.36271 2.36764 2.66637 2.66621 1.93425 2.99225 2.95061 2.90877 2.93686 2.91935 2.90770 2.09901 2.91747 2.09016 2.09117 2.68537 2.67489 2.08520 2.08412 2.08731 2.08761 2.09022 2.08808 2.66411 2.07542 2.67233 2.06815 2.67343 2.07056 2.66794 2.07094 2.07029 1.99781 2.14041 2.14460 1.79800 1.96070 1.95961 1.92896 1.82536 1.97749 2.07675 1.83123 1.87340 1.96086 1.86913 1.83733 1.97781 1.92057 1.86918 1.92356 1.91675 1.85094 2.17453 2.23100 1.87582 2.07877 2.14213 2.06226 2.17667 2.23541 1.87071 1.91875 1.94492 1.93610 1.89878 1.88530 1.87834 1.95630 1.93686 1.93202 1.87127 1.88318 1.88115 2.11520 2.09095 2.07687 2.10966 2.10100 2.07249 2.09584 2.09161 2.09571 2.10134 2.08758 2.09426 2.08199 2.10019 2.10097 -3.11350 0.08898 0.05664 -3.02406 -3.05962 0.10996 0.05334 -3.06026 2.50519 0.29396 -1.65450 -1.70198 2.36999 0.42153 0.55104 -1.66018 2.67455 2.96598 -0.23908 0.86800 -2.33706 -1.26593 1.81220 -1.07773 2.05569 0.91975 -2.23001 2.96177 -0.18799 3.02357 -1.15301 0.93949 1.08651 -3.09007 -0.99757 -1.01537 1.09124 -3.09945 1.26095 -0.90149 -2.90585 -2.87376 1.24699 -0.75738 -0.86469 -3.02713 1.25169 2.91528 -0.25554 0.63446 -2.53636 -1.39381 1.71855 -1.05901 1.03266 3.12066 1.10180 -3.08972 -1.00171 3.13477 -1.05675 1.03126 3.12354 -0.03736 -0.01026 3.11203 -3.12058 0.02981 0.01291 -3.11988 0.00011 3.13378 -3.12233 0.01134 -0.00550 3.14153 3.12743 -0.00872 0.00755 3.14007 -3.12610 0.00642 -0.00490 -3.13742 3.13123 -0.00129 0.00005 0.00003 -0.00004 0.00001 -0.00001 -0.00014 0.00004 -0.00001 -0.00002 0.00005 -0.00004 -0.00007 -0.00005 -0.00008 0.00004 -0.00006 -0.00006 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00010 -0.00001 -0.00010 -0.00003 -0.00008 -0.00002 -0.00012 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00003 -0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00006 -0.00001 0.00001 -0.00003 0.00004 0.00004 -0.00005 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00005 -0.00002 -0.00023 0.00013 -0.00018 0.00015 -0.00002 -0.00009 0.00004 -0.00007 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00008 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00013 0.00025 -0.00012 0.00000 -0.00013 0.00008 0.00016 -0.00002 -0.00005 0.00015 -0.00005 -0.00025 0.00007 -0.00001 -0.00002 -0.00001 0.00003 -0.00008 -0.00006 0.00015 -0.00018 -0.00001 0.00006 -0.00005 -0.00001 0.00010 -0.00009 0.00011 -0.00013 -0.00004 -0.00004 0.00004 0.00005 0.00001 -0.00001 -0.00002 -0.00006 0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00009 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00019 0.00114 -0.00043 0.00090 0.00036 -0.00029 0.00060 -0.00005 0.00158 0.00129 0.00159 0.00163 0.00133 0.00164 0.00185 0.00155 0.00186 -0.00005 -0.00145 -0.00028 -0.00168 -0.00029 -0.00169 0.00034 0.00027 0.00033 0.00026 0.00022 0.00014 -0.00012 -0.00018 -0.00022 0.00016 0.00010 0.00006 0.00020 0.00014 0.00010 0.00050 0.00047 0.00057 0.00074 0.00071 0.00081 0.00049 0.00046 0.00056 -0.00138 -0.00069 -0.00167 -0.00098 -0.00154 -0.00085 -0.00167 -0.00175 -0.00169 -0.00164 -0.00172 -0.00166 -0.00172 -0.00180 -0.00174 0.00002 0.00005 0.00010 0.00012 -0.00007 -0.00013 -0.00015 -0.00021 0.00003 -0.00002 0.00000 -0.00005 0.00007 0.00006 0.00014 0.00012 -0.00010 -0.00006 -0.00005 -0.00001 0.00005 0.00001 0.00007 0.00002 0.00008 0.00004 -0.00010 -0.00004 -0.00001 -0.00034 0.00002 0.00015 -0.00026 0.00014 -0.00002 -0.00022 -0.00009 -0.00018 0.00009 -0.00009 -0.00013 -0.00007 0.00002 -0.00004 0.00002 -0.00005 -0.00003 -0.00014 -0.00002 -0.00011 -0.00006 -0.00011 -0.00003 -0.00018 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00007 0.00005 -0.00038 0.00003 0.00019 -0.00035 0.00006 0.00054 0.00001 -0.00027 0.00008 -0.00019 -0.00007 0.00017 0.00011 -0.00009 0.00008 -0.00008 0.00003 0.00000 0.00013 -0.00007 -0.00006 -0.00004 0.00004 -0.00002 0.00017 -0.00017 -0.00007 0.00023 -0.00032 0.00017 0.00021 -0.00031 -0.00004 -0.00012 0.00013 0.00015 0.00002 0.00007 -0.00010 0.00004 -0.00017 0.00014 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00062 0.00016 -0.00073 0.00005 -0.00063 -0.00022 -0.00051 -0.00010 -0.00025 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-0.00010 0.00026 -0.00019 0.00004 0.00050 0.00015 -0.00031 -0.00016 -0.00011 -0.00008 0.00015 0.00010 -0.00005 0.00000 -0.00014 0.00018 -0.00018 0.00013 -0.00001 -0.00011 -0.00004 0.00015 -0.00010 0.00028 -0.00030 -0.00011 0.00019 -0.00028 0.00023 0.00022 -0.00032 -0.00007 -0.00018 0.00015 0.00021 0.00004 0.00006 -0.00011 0.00007 -0.00026 0.00019 0.00002 -0.00008 0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00082 0.00130 -0.00117 0.00095 -0.00026 -0.00051 0.00009 -0.00016 0.00134 0.00123 0.00120 0.00097 0.00087 0.00083 0.00155 0.00144 0.00141 0.00071 -0.00152 0.00059 -0.00164 0.00054 -0.00169 -0.00096 -0.00055 -0.00115 -0.00075 -0.00137 -0.00096 -0.00120 -0.00097 -0.00096 -0.00097 -0.00074 -0.00073 -0.00059 -0.00036 -0.00035 0.00077 0.00078 0.00074 0.00080 0.00082 0.00077 0.00050 0.00051 0.00047 -0.00080 -0.00055 -0.00069 -0.00044 -0.00030 -0.00005 0.00027 -0.00004 -0.00003 0.00016 -0.00015 -0.00014 0.00019 -0.00012 -0.00011 0.00077 0.00050 0.00038 0.00011 -0.00067 -0.00115 -0.00027 -0.00075 -0.00015 -0.00032 0.00011 -0.00006 -0.00007 -0.00009 0.00040 0.00037 -0.00019 0.00009 -0.00002 0.00027 0.00030 0.00001 0.00033 0.00004 2.36275 2.36766 2.66632 2.66622 1.93422 2.99168 2.95076 2.90874 2.93675 2.91946 2.90759 2.09882 2.91732 2.08995 2.09127 2.68526 2.67476 2.08509 2.08414 2.08724 2.08761 2.09014 2.08800 2.66392 2.07539 2.67214 2.06807 2.67328 2.07050 2.66771 2.07090 2.07023 1.99774 2.14047 2.14462 1.79788 1.96102 1.95954 1.92858 1.82526 1.97775 2.07656 1.83127 1.87389 1.96102 1.86882 1.83717 1.97770 1.92049 1.86934 1.92367 1.91669 1.85094 2.17439 2.23118 1.87564 2.07890 2.14212 2.06215 2.17662 2.23556 1.87061 1.91902 1.94462 1.93599 1.89897 1.88502 1.87857 1.95652 1.93654 1.93195 1.87108 1.88334 1.88136 2.11525 2.09102 2.07676 2.10973 2.10074 2.07269 2.09586 2.09153 2.09577 2.10135 2.08758 2.09424 2.08196 2.10022 2.10097 -3.11432 0.09028 0.05547 -3.02311 -3.05988 0.10945 0.05343 -3.06042 2.50652 0.29520 -1.65330 -1.70101 2.37085 0.42235 0.55259 -1.65873 2.67595 2.96668 -0.24060 0.86859 -2.33870 -1.26539 1.81051 -1.07868 2.05514 0.91860 -2.23076 2.96041 -0.18895 3.02237 -1.15397 0.93854 1.08554 -3.09081 -0.99830 -1.01596 1.09088 -3.09979 1.26172 -0.90071 -2.90512 -2.87295 1.24780 -0.75660 -0.86419 -3.02662 1.25216 2.91448 -0.25609 0.63376 -2.53680 -1.39411 1.71850 -1.05874 1.03263 3.12064 1.10195 -3.08987 -1.00185 3.13495 -1.05687 1.03115 3.12431 -0.03686 -0.00987 3.11214 -3.12126 0.02866 0.01264 -3.12063 -0.00004 3.13346 -3.12221 0.01128 -0.00557 3.14144 3.12783 -0.00835 0.00735 3.14016 -3.12612 0.00669 -0.00460 -3.13741 3.13155 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000031 0.004995 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.701035e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 9 7 9 23 5 7 8 10 6 9 17 11 18 19 12 13 20 21 22 24 25 26 14 27 15 28 16 29 16 30 31 1.2503 1.2529 1.411 1.4109 1.0236 1.5834 1.5614 1.5393 1.5541 1.5449 1.5387 1.1107 1.5439 1.1061 1.1066 1.421 1.4155 1.1034 1.1029 1.1046 1.1047 1.1061 1.105 1.4098 1.0983 1.4141 1.0944 1.4147 1.0957 1.4118 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 5 11 11 18 1 1 3 4 4 12 2 2 3 4 4 4 20 20 21 6 6 6 24 24 25 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 9 23 23 7 8 10 8 10 10 6 9 17 9 17 17 11 18 19 18 19 19 3 4 4 12 13 13 3 5 5 20 21 22 21 22 22 24 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 114.4659 122.6364 122.8764 103.0179 112.3398 112.2775 110.5212 104.5853 113.3018 118.9891 104.9217 107.3377 112.3493 107.0932 105.2714 113.3203 110.0405 107.0962 110.212 109.8215 106.0509 124.5912 127.8268 107.4763 119.1048 122.7349 118.1587 124.7139 128.0798 107.1839 109.9361 111.4357 110.9305 108.7922 108.0197 107.6211 112.0878 110.974 110.6967 107.2157 107.8985 107.7818 121.1922 119.8029 118.9958 120.8746 120.3784 118.7451 120.0827 119.8403 120.0754 120.3979 119.6094 119.992 119.2893 120.332 120.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 23 23 7 7 23 23 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 7 7 10 10 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 17 17 17 4 4 6 6 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 12 12 8 8 27 27 8 8 28 28 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 1 4 1 4 2 5 2 5 6 9 17 6 9 17 6 9 17 1 3 1 3 1 3 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 11 18 19 11 18 19 11 18 19 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -178.3907 5.0981 3.2454 -173.2658 -175.3031 6.3003 3.0564 -175.3401 143.5366 16.8429 -94.7957 -97.5161 135.7902 24.1516 31.5724 -95.1213 153.2402 169.9379 -13.6984 49.7328 -133.9036 -72.5325 103.8312 -61.7492 117.7825 52.6978 -127.7704 169.6971 -10.7711 173.2377 -66.0624 53.829 62.2524 -177.0478 -57.1564 -58.1765 62.5234 -177.5853 72.2471 -51.6517 -166.4932 -164.6541 71.4471 -43.3944 -49.5432 -173.442 71.7165 167.0333 -14.6412 36.3517 -145.3227 -79.8597 98.4659 -60.6769 59.1672 178.8009 63.1283 -177.0277 -57.394 179.6089 -60.5471 59.0866 178.9656 -2.1406 -0.5877 178.3062 -178.7962 1.7081 0.7398 -178.7559 0.0064 179.5524 -178.8961 0.6499 -0.3152 179.9966 179.1886 -0.4996 0.4324 179.9127 -179.1125 0.3678 -0.2809 -179.761 179.4061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596738 0.000000 2.319101 2.321322 0.000000 2.451878 3.601961 2.349672 0.000000 3.590143 2.437325 2.326422 1.560154 0.000000 4.893002 2.929811 3.590045 2.622333 1.521944 0.000000 1.223402 3.478694 1.374274 1.528499 2.405383 3.729806 0.000000 3.006426 4.814983 3.558067 1.530747 2.540881 3.488769 2.533372 0.000000 3.478267 1.221982 1.372340 2.423627 1.512956 2.512831 2.308082 3.665888 0.000000 3.060110 4.303244 3.200173 1.545625 2.587167 2.939023 2.429231 2.582225 3.278578 0.000000 5.581641 4.395103 4.772210 3.130478 2.514583 1.518567 4.555701 3.392160 3.862004 3.322299 0.000000 3.487815 5.040382 3.890656 2.530674 3.027685 4.152383 3.090660 1.392669 3.990774 3.874436 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13247 0.85917 0.97541 0.83849 1.21441 1.13912 1.04422 0.37284 0.24905 0.34402 1.13246 0.85920 0.97456 0.83671 1.09982 1.28364 1.01793 0.23899 0.41086 0.32720 1.15914 0.83099 0.84052 0.66738 1.02958 1.01385 1.11018 0.15209 0.12899 0.38015 1.17427 0.81378 0.71977 0.59717 0.88931 0.85516 0.87339 0.02823 0.03207 -0.02566 1.17424 0.81396 0.72552 0.58881 0.86838 0.89437 0.90076 0.07163 0.04574 0.17549 1.17422 0.81423 0.72444 0.62255 0.89963 0.85654 0.93326 0.11122 0.08187 0.17276 1.17448 0.81387 0.79196 0.22741 0.83411 0.92788 0.75191 0.13149 0.11770 0.15054 1.17435 0.81384 0.75602 0.38187 0.89495 0.79290 0.91973 -0.17736 0.15188 -0.22784 1.17448 0.81396 0.79504 0.21535 0.90250 0.86702 0.74756 0.10714 0.12562 0.14913 1.17419 0.81419 0.72201 0.73947 0.93371 0.94099 0.85604 0.27501 0.23947 0.14185 1.17419 0.81430 0.72424 0.69114 0.89356 0.91053 0.92891 0.14259 0.19260 0.24162 1.17431 0.81398 0.75017 0.53478 0.93725 0.78984 0.92219 0.12190 0.22870 0.12497 1.17432 0.81397 0.75131 0.55043 0.92822 0.78208 0.93688 0.01320 0.24807 0.21706 1.17437 0.81408 0.75510 0.52177 0.92315 0.76955 0.93390 -0.01302 0.22874 0.15248 1.17437 0.81406 0.75482 0.52302 0.93610 0.76834 0.92213 0.08900 0.23099 0.04277 1.17438 0.81412 0.75562 0.52238 0.94201 0.77258 0.91190 0.13332 0.21704 0.00109 0.51492 0.19464 0.51899 0.26257 0.51481 0.24809 0.51065 0.22566 0.51628 0.24498 0.51463 0.24844 0.48705 0.16794 0.52110 0.24740 0.51430 0.26407 0.51526 0.26198 0.52204 0.24336 0.52348 0.22179 0.52063 0.24711 0.52096 0.24712 0.52029 0.24493 1.4124 1.6786 0.4090 2.2316 -98.3293 -100.8528 -88.9972 6.7036 -5.5645 6.6195 -2.2695 -4.7931 7.0626 6.7036 -5.5645 6.6195 83.8284 1.2285 -8.2607 -25.5323 -28.9312 18.4261 15.2266 -7.3971 -14.2621 -0.3084 -2677.7830 -1174.0726 -631.3555 111.6733 -97.8199 22.6985 16.1240 -4.7722 -3.3632 -597.2043 -539.3478 -303.5654 28.0403 18.2135 2.6288 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 0 202.1445999999999 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683436 0.000000 2.357363 2.360878 0.000000 2.528966 3.694374 2.398347 0.000000 3.682928 2.513028 2.375067 1.583431 0.000000 5.025618 3.024515 3.673229 2.695340 1.544852 0.000000 1.250290 3.561447 1.410982 1.561398 2.461512 3.827509 0.000000 3.071991 4.913911 3.599231 1.539253 2.594106 3.586974 2.547998 0.000000 3.559327 1.252900 1.410898 2.475793 1.538686 2.561615 2.372856 3.721545 0.000000 3.121150 4.427298 3.269401 1.554119 2.605439 3.019399 2.464831 2.584020 3.355472 0.000000 5.877724 4.452938 4.928990 3.358162 2.580389 1.543861 4.781929 3.639835 3.929401 3.639032 0.000000 3.428797 5.156415 3.879580 2.552750 3.160251 4.351906 3.032424 1.421039 4.056626 3.893782 4.384676 0.000000 4.027359 6.136505 4.876245 2.594090 3.692756 4.281467 3.717948 1.415493 4.963659 2.939236 3.926949 2.433404 0.000000 4.559164 6.491786 5.265558 3.862098 4.467059 5.496204 4.369946 2.466168 5.436531 5.044645 5.215524 1.409789 2.819516 0.000000 5.028074 7.297566 6.041109 3.890233 4.859377 5.440239 4.873574 2.461257 6.145793 4.350080 4.834327 2.812098 1.414136 2.439035 0.000000 5.259359 7.457114 6.210977 4.393473 5.181762 5.967333 5.146036 2.854900 6.350595 5.235395 5.414023 2.447115 2.452234 1.414719 1.411811 0.000000 4.101101 2.920518 2.905887 2.188437 1.110746 2.151521 2.973816 2.577575 2.121704 3.490465 2.710461 2.664122 3.746421 3.848280 4.664252 4.712621 0.000000 5.081725 3.345139 3.847050 2.907784 2.186559 1.106065 3.959163 4.018975 2.908413 2.655898 2.187882 5.014098 4.557566 6.198824 5.835366 6.554557 3.076190 0.000000 5.715317 2.621322 3.981894 3.583675 2.148546 1.106598 4.472289 4.505453 2.642862 4.011544 2.183277 5.061398 5.309879 6.203980 6.408619 6.804278 2.523206 1.767703 0.000000 2.894110 5.321071 3.782660 2.191420 3.556083 4.109189 2.701618 2.824153 4.196662 1.103441 4.604528 4.117393 2.911058 5.130945 4.224228 5.181854 4.336205 3.739583 5.108334 0.000000 4.162285 4.932296 4.176953 2.210063 2.919016 2.819701 3.458295 2.880603 3.965732 1.102867 3.049965 4.262388 2.851016 5.264691 4.202248 5.246291 3.724378 2.387310 3.885324 1.793863 0.000000 3.384153 4.012037 3.074266 2.204952 2.814996 3.072324 2.672309 3.538160 3.123894 1.104559 4.035444 4.732585 4.036599 5.982248 5.449031 6.287776 3.868961 2.435893 3.881458 1.786532 1.781546 0.000000 2.678568 2.685887 1.023559 3.380076 3.358655 4.588341 2.143898 4.520626 2.146192 4.126648 5.907365 4.674667 5.796668 6.012188 6.924831 7.024727 3.820782 4.701021 4.767177 4.517598 5.088871 3.793684 0.000000 5.586834 5.102971 5.094993 3.093140 2.871791 2.210557 4.638467 3.101270 4.352779 3.184693 1.104718 4.043833 3.048587 4.760871 3.946164 4.722485 3.063509 2.578156 3.116528 3.989017 2.437989 3.819012 6.110203 0.000000 6.180380 4.640732 5.194671 3.749075 2.843710 2.197600 5.091328 3.740730 4.169908 4.387928 1.106096 4.135306 4.125791 4.808025 4.797077 5.108855 2.517404 3.110707 2.540159 5.306455 3.926875 4.868152 6.155717 1.779650 0.000000 6.861056 5.070442 5.822038 4.348253 3.534819 2.193230 5.756705 4.691622 4.734265 4.376604 1.104963 5.477119 4.826025 6.247974 5.682723 6.341550 3.733411 2.521067 2.526041 5.342083 3.633924 4.637613 6.766380 1.786519 1.786306 0.000000 3.277404 4.544879 3.323315 2.744060 3.017756 4.392927 2.799919 2.185615 3.545143 4.254488 4.705106 1.098267 3.433056 2.166745 3.910118 3.435423 2.407897 5.118492 4.913242 4.578967 4.776380 4.897541 4.001041 4.599326 4.394298 5.804486 0.000000 4.338693 6.368234 5.172973 2.823354 3.960870 4.273363 4.025770 2.183619 5.224166 2.553671 3.917044 3.434174 1.094417 3.913626 2.164742 3.433435 4.269985 4.296684 5.366960 2.428064 2.219521 3.631296 6.095228 2.921287 4.376311 4.658584 4.351029 0.000000 5.170153 6.935479 5.783123 4.726284 5.164009 6.253885 5.033914 3.454396 5.973641 6.018057 6.009281 2.173769 3.915127 1.095691 3.434574 2.180732 4.402644 7.039877 6.839484 6.122536 6.292566 6.897777 6.425719 5.673977 5.461831 7.036241 2.487413 5.009213 0.000000 5.896090 8.239067 7.005230 4.767521 5.759767 6.164454 5.800577 3.448462 7.093159 4.959883 5.409181 3.907954 2.175356 3.434691 1.095895 2.177388 5.633979 6.461633 7.165829 4.732009 4.656116 6.060480 7.895297 4.419982 5.441623 6.120473 5.005950 2.481944 4.344320 0.000000 6.243259 8.486502 7.262237 5.488966 6.237456 6.976453 6.203234 3.950446 7.404514 6.299880 6.309550 3.441361 3.446222 2.183363 2.181220 1.095548 5.702507 7.588255 7.785467 6.197940 6.262955 7.363928 8.048169 5.612494 5.923218 7.178864 4.339622 4.336335 2.517083 2.513629 0.000000 0.8008827 0.4133373 0.3492424 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= 187 187 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7512 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.285428810312 -708.170826136537 0.114602673775 -708.565421371998 -0.394595235461 -708.642366118649 -0.076944746651 -708.670180046066 -0.027813927418 -708.677248148462 -0.007068102396 -708.677603945970 -0.000355797507 -708.677627507646 -0.000023561676 -708.677629961253 -0.000002453607 -708.677656116680 -0.000026155427 -708.677655883468 0.000000233211 -708.677656378875 -0.000000495407 -708.677656470931 -0.000000092056 -708.677656492844 -0.000000021912 -708.677656493981 -0.000000001137 -708.677656494021 -0.000000000040 -708.677656494047 -0.000000000027 -708.677656494063 -0.000000000016 -708.677656494 18 7.062620928124e+02 -3.890673863461e+03 1.356042442147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.55680907e-01 6.60414816e-01 1.60917681e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013566802 -0.040198233 0.012650131 -0.045632210 0.009453581 -0.018616098 -0.017388232 -0.022755595 -0.003177252 0.006425647 0.013912014 -0.006142205 -0.007349890 0.003549950 0.010956159 -0.000295350 0.004869098 -0.000609965 0.012535971 0.016897374 0.000094163 -0.024059971 -0.001141474 0.018485099 0.022727449 0.013759911 0.002231287 -0.003800397 -0.006105605 0.005972244 0.000307591 0.013704101 -0.002494081 0.003177240 -0.004210379 -0.010311392 0.010188042 0.002695694 0.006695794 0.001005489 -0.002731707 -0.010269290 0.008162358 0.002630115 0.004393083 0.013776210 0.001351015 -0.002921267 0.008459971 -0.000429004 -0.003612935 -0.003083794 -0.002571866 0.005549428 -0.004511477 -0.000368911 -0.004329578 0.003774220 -0.004300282 -0.000167109 0.002497249 0.006655943 -0.002133362 -0.005826491 0.000454311 -0.000571623 -0.004967598 -0.006625186 -0.000557828 0.005325195 -0.004212666 0.004808537 0.005082703 0.000035062 -0.004893306 -0.000465056 0.007407532 0.001252468 -0.006454759 -0.001918892 -0.003397170 -0.005983547 -0.000019793 0.004939760 0.001706014 -0.001615467 -0.006123217 0.004684906 0.001643919 0.004296884 0.006415714 0.000185439 -0.001997359 0.045632210 0.010176923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.693044276996 -708.693112504363 -0.000068227368 -708.693112290685 0.000000213679 -708.693146798053 -0.000034507369 -708.693145860449 0.000000937604 -708.693147285892 -0.000001425443 -708.693147309534 -0.000000023641 -708.693147337603 -0.000000028069 -708.693147338078 -0.000000000475 -708.693147338253 -0.000000000175 -708.693147338269 -0.000000000016 -708.693147338257 0.000000000012 -708.693147338 12 7.051630887973e+02 -3.845918492780e+03 1.334338692749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 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 -18.768141 -18.767576 -14.061230 -10.028566 -10.028231 -9.951526 -9.934083 -9.927763 -9.914039 -9.913677 -9.913471 -9.912854 -9.912635 -9.907666 -9.907530 -9.891418 -0.988838 -0.971314 -0.882284 -0.793715 -0.761848 -0.711507 -0.683823 -0.673634 -0.656966 -0.613306 -0.580759 -0.571206 -0.551721 -0.530563 -0.518194 -0.474736 -0.457058 -0.441131 -0.423566 -0.419425 -0.409498 -0.400809 -0.392676 -0.382927 -0.376597 -0.374021 -0.373086 -0.360970 -0.345679 -0.343098 -0.333451 -0.325555 -0.321656 -0.313033 -0.307722 -0.300052 -0.293709 -0.261871 -0.247350 -0.233714 -0.224256 -0.217934 -0.078310 -0.048765 -0.045473 -0.029111 0.053364 0.066932 0.077531 0.083596 0.089820 0.100427 0.104926 0.113019 0.121026 0.126591 0.134455 0.136022 0.139999 0.148252 0.154960 0.155655 0.165920 0.171352 0.174363 0.183679 0.191870 0.200570 0.205481 0.212404 0.231467 0.233784 0.237678 0.245095 0.253614 0.261400 0.274498 0.278686 0.280608 0.294671 0.314050 0.316394 0.323461 0.325717 0.336850 0.339521 0.352035 0.362340 0.367155 0.369181 0.375283 0.393356 0.399196 0.405497 0.414003 0.416666 0.424270 0.436555 0.442125 0.457049 0.457515 0.469909 0.478931 0.486963 0.494602 0.505621 0.513814 0.526304 0.542040 0.561309 0.587008 0.594775 0.603486 0.618840 0.623308 0.646325 0.656579 0.692927 0.701054 0.711980 0.747909 0.765925 0.776750 0.797823 0.818459 0.828499 0.862863 0.888269 0.902118 0.910369 0.921470 0.936074 0.943784 0.962945 0.982613 1.000936 1.019835 1.039442 1.056456 1.078702 1.087120 1.107550 1.122737 1.137350 1.146619 1.163057 1.184262 1.208048 1.233773 1.264016 1.330992 1.373056 1.389689 1.423476 1.478700 1.510633 1.679370 1.734459 22.302333 22.417358 22.478355 22.543659 22.554048 22.557386 22.601822 22.633397 22.659052 22.676948 22.684302 22.728209 22.774286 31.452819 41.533899 41.554149 29.117046 29.116690 22.043082 15.956627 15.955942 15.957285 15.956028 15.955055 15.955331 15.955145 15.954670 15.956094 15.954422 15.955562 15.958009 15.957274 2.403022 2.657139 2.223021 1.470776 1.467734 1.480085 1.577140 1.570658 1.468465 1.746671 1.583557 1.493332 1.462725 1.379795 1.455953 1.039348 1.309374 1.309105 1.375106 1.241178 1.299419 1.938693 1.381881 1.512772 1.579874 1.656575 1.191366 1.619340 1.249769 1.324352 1.024778 1.365531 1.420485 1.357962 1.305581 1.357800 1.350307 2.160055 2.059660 1.151016 1.453255 2.402631 2.196154 1.431928 1.465664 2.084794 1.446281 1.193408 1.548413 1.107192 1.230302 1.242316 1.269460 1.291587 1.188598 1.177934 1.144483 1.141182 1.477244 1.287009 1.308236 1.567086 1.540553 1.247919 1.426550 1.740652 1.561135 1.270996 1.054591 1.614435 1.497282 1.318241 1.653757 1.442766 1.176966 1.604078 1.687425 1.451346 1.442192 1.599317 1.861777 1.390361 1.822451 1.675171 1.728826 1.501512 2.217691 1.759830 2.014697 1.835471 1.821815 1.871536 1.912685 2.034377 1.915978 1.966762 1.828343 2.317560 1.787821 1.914085 2.286348 2.677766 2.025829 2.470458 2.158473 2.700195 2.251745 2.003711 1.811609 1.909947 2.100422 2.169898 2.002625 3.140432 2.252850 2.166816 1.953234 2.145550 2.384330 2.818953 2.342206 2.567695 2.674722 2.689941 2.608249 2.811221 2.663273 2.844605 2.906420 2.803783 2.935603 2.977867 2.951883 2.964632 2.912918 2.884749 3.000406 3.104756 2.766660 2.667120 2.932762 2.621097 2.671160 2.593842 2.679154 2.610423 2.598782 2.741996 2.763914 2.942662 3.051426 2.921225 3.032450 3.183942 3.389862 2.966638 5.153729 5.173063 57.409261 57.405808 57.400411 57.408917 57.409303 57.406381 57.399871 57.398208 57.386051 57.391123 57.395314 57.397429 57.382767 80.075519 105.843335 105.841717 7.051630887973D+02 PT1891.900S 2017-04-14T13:58:09.000+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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.169222 -0.181381 -0.312869 0.042506 -0.258904 -0.390719 0.078659 0.519645 0.102191 -0.836932 -0.713688 -0.398104 -0.415550 -0.260134 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85912 0.97894 0.84993 1.21303 1.10627 1.05366 0.38741 0.24509 0.35852 1.13254 0.85914 0.97832 0.85076 1.07131 1.28848 1.01323 0.24854 0.42267 0.33491 1.15923 0.83100 0.83724 0.70252 1.01685 0.99575 1.09769 0.18222 0.14054 0.39332 1.17434 0.81379 0.71774 0.62367 0.87771 0.83680 0.87244 0.02429 0.03552 -0.01436 1.17432 0.81397 0.72361 0.62042 0.85703 0.88207 0.89018 0.04965 0.03164 0.16593 1.17427 0.81426 0.72230 0.64489 0.89723 0.84037 0.92772 0.13274 0.06806 0.18590 1.17460 0.81390 0.79223 0.26772 0.81200 0.91197 0.73682 0.12627 0.10119 0.15701 1.17440 0.81390 0.75363 0.41555 0.88537 0.79384 0.90031 -0.17347 0.13356 -0.18313 1.17460 0.81399 0.79534 0.25742 0.87930 0.84718 0.73626 0.09750 0.12568 0.15443 1.17422 0.81423 0.72163 0.74489 0.93147 0.93532 0.84793 0.26695 0.23327 0.13617 1.17424 0.81435 0.72310 0.70053 0.88776 0.89744 0.92140 0.16175 0.18475 0.23609 1.17437 0.81401 0.75039 0.55544 0.92777 0.78938 0.90152 0.10931 0.22042 0.12803 1.17437 0.81400 0.75028 0.57042 0.91538 0.78354 0.92058 0.02808 0.25095 0.20748 1.17441 0.81411 0.75487 0.53480 0.91245 0.77540 0.91754 -0.00891 0.22382 0.15209 1.17441 0.81411 0.75450 0.53395 0.92314 0.77538 0.90632 0.08367 0.22644 0.04625 1.17442 0.81416 0.75549 0.53808 0.93369 0.77410 0.89507 0.13154 0.20681 0.01850 0.50818 0.21536 0.51525 0.26387 0.50989 0.24754 0.50802 0.23238 0.51148 0.25770 0.51121 0.25532 0.48266 0.17279 0.51300 0.25692 0.50999 0.27255 0.51066 0.26788 0.51673 0.25693 0.51862 0.23864 0.51592 0.25629 0.51610 0.25713 0.51560 0.25291 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.184501 -0.199904 -0.356362 0.038048 -0.208802 -0.407731 0.106279 0.486040 0.118284 -0.806082 -0.701408 -0.370644 -0.415079 -0.250580 -0.238175 -0.241863 0.276456 0.220883 0.242570 0.259609 0.230820 0.233470 0.344548 0.230078 0.217458 0.221457 0.226340 0.242739 0.227793 0.226768 0.231491 0.00000 6.49263142e-01 7.43540706e-01 2.14202461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6503 1.8899 0.5444 2.5674 -98.3067 -101.4095 -90.0075 6.4187 -5.9453 7.2504 -1.7321 -4.8349 6.5671 6.4187 -5.9453 7.2504 87.5349 8.1550 -5.1484 -23.7057 -28.2561 18.1276 15.8399 -8.9325 -13.6209 -0.4029 -2750.8628 -1287.7623 -642.5992 140.2002 -117.4438 39.7484 7.3014 -19.8724 -13.7841 -631.1950 -560.4315 -315.2810 36.7273 15.2797 10.2003 0 -708.6931473 3.88E-9 6.302E-5 -1.2878046,-3.5946427,4.8824473,4.7721759,-4.420214,5.3904731 C01 [X(C13H15N1O2)] 0.6492631 0.7435407 0.2142025 @ -0.000048900 -0.000056580 0.000055572 -0.000041087 -0.000006113 0.000015739 -0.000021893 -0.000027550 0.000094362 -0.000118145 0.000272344 0.000049592 0.000110225 -0.000243035 0.000067606 0.000028246 0.000079507 0.000081417 0.000128264 -0.000000369 -0.000205713 -0.000002112 -0.000052033 -0.000012784 0.000095169 0.000055479 -0.000079134 -0.000005988 -0.000048831 0.000027591 -0.000028328 0.000035123 0.000023582 0.000085343 0.000040198 0.000021399 0.000113804 -0.000034236 -0.000049051 -0.000031554 0.000031851 0.000051827 -0.000056746 -0.000037701 -0.000079511 -0.000055113 -0.000005026 0.000053268 -0.000081139 0.000030311 0.000042948 0.000035058 -0.000006598 -0.000068795 -0.000029768 0.000025096 -0.000005963 -0.000055706 0.000014124 -0.000003048 0.000017040 0.000006482 -0.000033853 0.000034473 -0.000038336 -0.000006189 0.000002726 0.000013126 0.000002745 0.000020018 0.000002149 -0.000024452 -0.000013747 -0.000040539 0.000027878 -0.000008303 -0.000036983 0.000006630 0.000013804 0.000015024 -0.000007090 -0.000033197 0.000011444 -0.000047835 -0.000017736 0.000001659 0.000014383 -0.000011142 -0.000006868 -0.000015972 -0.000023567 0.000006880 0.000002851 202.1445999999999 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000006068 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25420.inp" -scrdir="/scratch/" chk=000006068-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 000006068 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000306 0.000085 0.060511 0.017640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.641855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.7235583058 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683436 0.000000 2.357363 2.360878 0.000000 2.528966 3.694375 2.398347 0.000000 3.682928 2.513029 2.375067 1.583430 0.000000 5.025618 3.024515 3.673229 2.695340 1.544852 0.000000 1.250291 3.561447 1.410981 1.561398 2.461511 3.827509 0.000000 3.071991 4.913911 3.599231 1.539253 2.594106 3.586974 2.547998 0.000000 3.559328 1.252900 1.410898 2.475793 1.538686 2.561615 2.372856 3.721546 0.000000 3.121150 4.427299 3.269401 1.554120 2.605438 3.019399 2.464831 2.584020 3.355472 0.000000 5.877724 4.452938 4.928989 3.358162 2.580389 1.543861 4.781929 3.639835 3.929401 3.639032 0.000000 3.428797 5.156415 3.879580 2.552750 3.160252 4.351906 3.032424 1.421039 4.056626 3.893781 4.384676 0.000000 4.027359 6.136505 4.876244 2.594090 3.692755 4.281467 3.717948 1.415493 4.963659 2.939236 3.926949 2.433404 0.000000 4.559164 6.491787 5.265559 3.862098 4.467059 5.496204 4.369946 2.466167 5.436531 5.044644 5.215524 1.409789 2.819517 0.000000 5.028074 7.297566 6.041109 3.890232 4.859377 5.440240 4.873574 2.461257 6.145793 4.350080 4.834327 2.812098 1.414137 2.439034 0.000000 5.259359 7.457114 6.210977 4.393472 5.181762 5.967334 5.146036 2.854900 6.350595 5.235395 5.414023 2.447115 2.452234 1.414718 1.411811 0.000000 4.101102 2.920518 2.905888 2.188437 1.110746 2.151521 2.973816 2.577576 2.121704 3.490465 2.710461 2.664122 3.746421 3.848280 4.664252 4.712621 0.000000 5.081725 3.345139 3.847049 2.907784 2.186558 1.106064 3.959163 4.018975 2.908412 2.655899 2.187882 5.014098 4.557565 6.198824 5.835366 6.554557 3.076189 0.000000 5.715317 2.621322 3.981894 3.583675 2.148547 1.106599 4.472289 4.505453 2.642862 4.011545 2.183277 5.061398 5.309879 6.203981 6.408619 6.804279 2.523206 1.767703 0.000000 2.894110 5.321072 3.782660 2.191421 3.556083 4.109189 2.701619 2.824154 4.196663 1.103441 4.604528 4.117393 2.911058 5.130945 4.224228 5.181855 4.336205 3.739584 5.108335 0.000000 4.162286 4.932296 4.176953 2.210064 2.919015 2.819701 3.458296 2.880604 3.965732 1.102867 3.049964 4.262388 2.851016 5.264691 4.202249 5.246292 3.724378 2.387310 3.885324 1.793863 0.000000 3.384153 4.012037 3.074266 2.204952 2.814996 3.072324 2.672310 3.538160 3.123895 1.104560 4.035444 4.732586 4.036598 5.982249 5.449031 6.287777 3.868961 2.435894 3.881459 1.786532 1.781546 0.000000 2.678569 2.685887 1.023559 3.380076 3.358655 4.588341 2.143898 4.520626 2.146193 4.126647 5.907365 4.674668 5.796668 6.012188 6.924831 7.024727 3.820783 4.701020 4.767176 4.517599 5.088871 3.793684 0.000000 5.586834 5.102971 5.094993 3.093139 2.871791 2.210557 4.638467 3.101270 4.352779 3.184693 1.104718 4.043833 3.048587 4.760871 3.946163 4.722485 3.063509 2.578156 3.116529 3.989017 2.437989 3.819013 6.110203 0.000000 6.180380 4.640732 5.194670 3.749074 2.843709 2.197600 5.091328 3.740730 4.169907 4.387928 1.106096 4.135306 4.125791 4.808025 4.797077 5.108855 2.517403 3.110706 2.540159 5.306455 3.926875 4.868152 6.155716 1.779650 0.000000 6.861056 5.070442 5.822038 4.348253 3.534819 2.193230 5.756704 4.691622 4.734264 4.376604 1.104963 5.477119 4.826025 6.247974 5.682723 6.341550 3.733410 2.521067 2.526041 5.342083 3.633924 4.637613 6.766380 1.786519 1.786306 0.000000 3.277404 4.544879 3.323315 2.744059 3.017756 4.392927 2.799918 2.185614 3.545142 4.254488 4.705106 1.098267 3.433056 2.166745 3.910117 3.435423 2.407898 5.118492 4.913242 4.578967 4.776380 4.897542 4.001041 4.599325 4.394298 5.804486 0.000000 4.338693 6.368234 5.172973 2.823354 3.960869 4.273362 4.025770 2.183619 5.224165 2.553671 3.917044 3.434174 1.094416 3.913626 2.164742 3.433435 4.269984 4.296683 5.366960 2.428064 2.219521 3.631296 6.095228 2.921286 4.376311 4.658584 4.351029 0.000000 5.170153 6.935480 5.783124 4.726284 5.164009 6.253886 5.033915 3.454396 5.973641 6.018058 6.009282 2.173770 3.915128 1.095691 3.434574 2.180732 4.402644 7.039878 6.839484 6.122537 6.292567 6.897778 6.425720 5.673978 5.461831 7.036241 2.487413 5.009214 0.000000 5.896090 8.239068 7.005230 4.767521 5.759767 6.164454 5.800577 3.448461 7.093159 4.959883 5.409181 3.907954 2.175356 3.434691 1.095895 2.177388 5.633979 6.461634 7.165830 4.732009 4.656117 6.060480 7.895298 4.419982 5.441623 6.120473 5.005950 2.481944 4.344320 0.000000 6.243258 8.486502 7.262237 5.488965 6.237456 6.976453 6.203234 3.950446 7.404514 6.299879 6.309550 3.441361 3.446223 2.183363 2.181220 1.095548 5.702507 7.588255 7.785468 6.197940 6.262956 7.363928 8.048169 5.612494 5.923219 7.178864 4.339621 4.336335 2.517083 2.513629 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:11,10,6,16,14,15,12,13,8,5,9,7,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.1,16.1/rA:31O1O1NCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s5;s4;s6;s8;s8;s12;s13;s14s15;s5;s6;s6;s10;s10;s10;s3;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8008828 0.4133373 0.3492424 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= 8001 NPrTT= 40851 LenC2= 7512 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.44D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.310818374158 -708.113549988243 0.197268385915 -708.567038572178 -0.453488583935 -708.680369076846 -0.113330504668 -708.688472372120 -0.008103295274 -708.693036653583 -0.004564281463 -708.693169483495 -0.000132829912 -708.693176600006 -0.000007116511 -708.693178879404 -0.000002279398 -708.693135968508 0.000042910896 -708.693136367048 -0.000000398540 -708.693136209340 0.000000157708 -708.693136533573 -0.000000324232 -708.693136553470 -0.000000019897 -708.693136554184 -0.000000000715 -708.693136554425 -0.000000000240 -708.693136554421 0.000000000004 -708.693136554444 -0.000000000023 -708.693136554 18 7.051631729366e+02 -3.845918786275e+03 1.334338918478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 2.95D+02 7.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 8.65D+01 1.70D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 2.97D-01 6.58D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 1.30D-04 9.63D-04. 59 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 2.61D-08 1.86D-05. 8 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 3.25D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 8.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.692 0.478 126.003 3.941 7.205 125.486 323.645 -10.880 219.550 24.034 15.911 248.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.500S 2017-04-14T14:06:58.000+02:00 -18.76814 -18.76758 -14.06123 -10.02857 -10.02823 -9.95153 -9.93409 -9.92775 -9.91403 -9.91367 -9.91346 -9.91284 -9.91262 -9.90766 -9.90753 -9.89142 -0.98884 -0.97131 -0.88228 -0.79371 -0.76185 -0.71151 -0.68382 -0.67363 -0.65697 -0.61331 -0.58076 -0.57120 -0.55171 -0.53056 -0.51819 -0.47473 -0.45706 -0.44113 -0.42356 -0.41942 -0.40949 -0.40081 -0.39267 -0.38293 -0.37660 -0.37402 -0.37309 -0.36097 -0.34568 -0.34310 -0.33344 -0.32556 -0.32166 -0.31303 -0.30772 -0.30005 -0.29371 -0.26187 -0.24735 -0.23371 -0.22425 -0.21793 -0.07831 -0.04876 -0.04546 -0.02911 0.05336 0.06693 0.07754 0.08360 0.08985 0.10043 0.10493 0.11302 0.12103 0.12659 0.13447 0.13603 0.14001 0.14825 0.15497 0.15566 0.16592 0.17136 0.17436 0.18368 0.19188 0.20057 0.20550 0.21241 0.23150 0.23380 0.23768 0.24514 0.25363 0.26145 0.27451 0.27872 0.28065 0.29469 0.31407 0.31639 0.32348 0.32573 0.33686 0.33954 0.35204 0.36233 0.36717 0.36921 0.37528 0.39336 0.39922 0.40548 0.41403 0.41671 0.42429 0.43656 0.44213 0.45705 0.45754 0.46991 0.47894 0.48696 0.49460 0.50562 0.51381 0.52630 0.54209 0.56131 0.58702 0.59479 0.60349 0.61884 0.62331 0.64634 0.65645 0.69293 0.70108 0.71198 0.74790 0.76594 0.77676 0.79783 0.81846 0.82848 0.86284 0.88830 0.90213 0.91037 0.92152 0.93611 0.94378 0.96294 0.98262 1.00094 1.01983 1.03941 1.05646 1.07871 1.08711 1.10757 1.12274 1.13737 1.14662 1.16306 1.18427 1.20806 1.23378 1.26402 1.33098 1.37306 1.38968 1.42347 1.47870 1.51063 1.67937 1.73450 22.30234 22.41736 22.47836 22.54366 22.55405 22.55740 22.60182 22.63340 22.65905 22.67695 22.68431 22.72821 22.77430 31.45282 41.53390 41.55415 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.184553 -0.199953 -0.356443 0.037612 -0.208821 -0.407692 0.106449 0.486372 0.118426 -0.805964 -0.701405 -0.370713 -0.415148 -0.250551 -0.238167 -0.241880 0.276497 0.220867 0.242575 0.259589 0.230801 0.233426 0.344556 0.230069 0.217462 0.221463 0.226329 0.242742 0.227785 0.226774 0.231494 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 O O N C C C C C C C C C C C C C -0.184553 -0.199953 -0.011887 0.037612 0.067676 0.055751 0.106449 0.486372 0.118426 -0.082147 -0.032411 -0.144384 -0.172406 -0.022765 -0.011393 -0.010387 0.00000 6.27487946e-01 7.78322543e-01 1.43391847e-01 1.79691728e+02 4.77711013e-01 1.26003168e+02 3.94055544e+00 7.20464861e+00 1.25485937e+02 -10.1533 -6.4333 -1.6413 -0.0007 -0.0005 0.0009 40.1082 42.4104 74.8159 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 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|A|A|A|A|A|A|A|A|A|A|A|A 39.9489 42.3107 74.8128 105.3765 141.5845 149.0797 177.2937 206.7118 253.4215 269.3089 281.6154 295.3145 302.9683 315.5925 369.2461 402.7804 424.2213 462.9140 502.1388 564.2899 604.8928 616.8516 628.3958 655.0736 694.0254 704.8841 718.6166 756.8232 764.1720 800.5696 833.4213 851.3328 865.4366 911.9625 926.0637 961.7806 976.8510 991.0934 996.0935 1013.9021 1030.1941 1064.5596 1071.9251 1093.3775 1096.7608 1120.4167 1166.1235 1174.9916 1191.2110 1198.7391 1206.9533 1252.6638 1261.6981 1268.1400 1310.7628 1324.5471 1325.4830 1343.9929 1378.6930 1388.8543 1397.6796 1435.2371 1469.4481 1474.0219 1479.5919 1484.4687 1486.1561 1493.1151 1591.6141 1614.2774 1658.6058 1694.5963 2966.3276 2981.0651 2992.7851 2999.4396 3044.8630 3077.2152 3080.6931 3085.7246 3100.6550 3107.6707 3127.3119 3139.8229 3152.8451 3166.1474 3538.0721 5.0827 4.1141 4.9461 2.4857 5.7738 6.9722 2.0164 1.5060 2.9024 3.5033 2.5848 2.6044 3.9987 1.3622 3.3007 2.8101 5.0523 4.7825 3.3438 4.6843 9.5309 6.3818 2.9068 4.8848 2.6476 1.7126 3.0377 1.8443 1.7300 1.4622 3.2412 1.2558 2.0841 2.2749 1.4933 2.2652 1.3924 5.1201 1.3746 2.2142 2.0653 2.3448 1.8940 2.0080 1.6417 2.8019 3.1863 1.0605 2.8294 1.1202 1.7317 1.6337 2.4358 3.0994 1.3100 1.5047 1.5599 1.5144 7.0395 1.2017 1.1992 2.2122 1.0694 1.0476 1.0508 1.0806 2.0119 1.0863 6.0105 6.0336 7.5931 12.6090 1.0805 1.0361 1.0365 1.0600 1.1005 1.1001 1.0998 1.0992 1.1007 1.0882 1.0857 1.0915 1.0945 1.1009 1.0789 0.0048 0.0043 0.0163 0.0163 0.0682 0.0913 0.0373 0.0379 0.1098 0.1497 0.1208 0.1338 0.2163 0.0799 0.2651 0.2686 0.5357 0.6038 0.4968 0.8788 2.0547 1.4307 0.6763 1.2350 0.7514 0.5013 0.9243 0.6224 0.5952 0.5522 1.3265 0.5362 0.9197 1.1147 0.7545 1.2345 0.7828 2.9632 0.8036 1.3411 1.2915 1.5656 1.2822 1.4144 1.1635 2.0723 2.5529 0.8626 2.3655 0.9484 1.4863 1.5104 2.2846 2.9368 1.3261 1.5553 1.6147 1.6117 7.8836 1.3658 1.3803 2.6848 1.3605 1.3411 1.3553 1.4030 2.6181 1.4269 8.9709 9.2637 12.3070 21.3335 5.6018 5.4250 5.4696 5.6185 6.0113 6.1378 6.1499 6.1668 6.2349 6.1922 6.2562 6.3401 6.4100 6.5024 7.9575 0.1230 0.0032 0.3534 0.1134 2.2756 7.7027 0.7691 0.4204 0.9085 2.3938 1.0177 1.0084 9.1397 2.5727 0.6146 0.0475 8.7875 3.1435 15.8738 6.1840 7.9100 0.2114 0.1879 6.3611 18.7411 46.0448 13.2303 48.5526 100.9236 4.9166 10.8827 0.1629 2.1602 2.3923 0.5576 29.6875 0.2949 0.9998 0.0731 6.8238 8.3376 4.1300 39.8950 14.4703 1.9835 52.8071 1.8620 0.1150 80.7504 0.9586 12.7200 38.3128 52.4473 89.5946 2.6679 4.3552 9.1536 0.3441 0.9845 18.9201 10.5910 8.5510 14.6155 14.9384 9.3617 12.7767 19.7008 6.4250 1.7040 5.7007 591.2570 67.1564 5.2449 24.4014 8.1694 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