Gaussian 09 GINC-KIMIK2019 CBGUSER 000083111 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12284.inp" -scrdir="/scratch/" chk=000083111.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 000083111 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 3 4 7 5 6 22 5 14 15 6 16 17 18 19 20 21 8 9 10 23 11 24 12 13 12 25 26 27 28 29 1.4692 1.467 1.3995 1.4622 1.4619 1.0197 1.5282 1.0977 1.096 1.5285 1.0971 1.0974 1.0973 1.0955 1.0954 1.0974 1.4094 1.4093 1.3949 1.0886 1.3948 1.0871 1.3949 1.491 1.3949 1.0861 1.0867 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 1 1 1 5 5 14 1 1 1 6 6 16 2 2 2 3 3 18 2 2 2 4 4 20 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 10 10 10 27 27 28 1 1 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 4 7 7 6 22 22 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 8 9 9 10 23 23 11 24 24 12 13 13 12 25 25 11 26 26 27 28 29 28 29 29 115.6948 118.0654 119.7153 110.1141 109.2505 109.2595 110.4954 109.1202 111.6538 110.1575 108.185 107.1703 110.5254 110.6745 109.8034 108.144 109.6255 108.013 111.396 109.9171 109.0437 110.1681 109.1744 107.0312 111.4439 109.0981 109.8683 109.1853 110.1458 106.9866 121.0182 120.9945 117.9872 121.0061 119.6167 119.3713 121.0092 121.0811 117.9052 120.0003 120.0224 119.9773 120.0021 120.0208 119.977 119.9951 120.7273 119.2776 111.2902 111.0267 110.0722 106.9782 108.5942 108.7772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 22 22 22 5 5 5 22 22 22 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 9 9 1 1 8 8 7 7 23 23 7 7 24 24 8 8 13 13 8 8 8 12 12 12 9 9 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 5 14 15 5 14 15 6 16 17 6 16 17 8 9 8 9 3 18 19 3 18 19 4 20 21 4 20 21 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 10 23 10 23 11 24 11 24 12 13 12 13 12 25 12 25 11 26 11 26 27 28 29 27 28 29 10 26 10 26 49.2205 -72.0417 169.6764 -159.1457 79.5921 -38.6898 -49.1651 -168.9459 71.8989 159.6979 39.917 -79.2382 60.0827 -120.0023 -149.4518 30.4631 59.5668 -62.8327 -179.874 179.5649 57.1654 -59.8759 -59.5213 179.8398 62.8486 -179.5139 59.8471 -57.1441 -53.398 68.8568 -173.8804 67.247 -170.4982 -53.2353 -175.9071 -53.6522 63.6106 53.331 173.9189 -68.8789 174.6234 -64.7887 52.4135 -67.8386 52.7492 169.9514 179.9211 0.8151 0.0037 -179.1023 -179.9305 0.8487 -0.013 -179.2338 0.0027 179.9863 179.1109 -0.9055 0.0159 -179.844 179.2608 -0.5991 0.0 -179.9257 -179.9836 0.0908 -153.0731 -34.0247 86.4801 26.9105 145.9589 -93.5363 -0.0092 179.9175 179.8508 -0.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5729 LenP2D= 19573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.79D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00513 0.00676 0.00818 0.01019 0.01319 0.01626 0.01734 0.01905 0.02012 0.02062 0.02107 0.02143 0.02165 0.02216 0.02415 0.02911 0.04330 0.04625 0.04946 0.05547 0.05599 0.06233 0.06320 0.06949 0.07372 0.07898 0.08501 0.08785 0.08809 0.09142 0.09301 0.09671 0.11914 0.12672 0.15629 0.15883 0.15955 0.16010 0.16037 0.16190 0.16228 0.16464 0.16777 0.21838 0.21886 0.22534 0.22667 0.22863 0.23772 0.28216 0.28472 0.29521 0.32084 0.33435 0.33853 0.33973 0.33980 0.34014 0.34086 0.34120 0.34170 0.34200 0.34224 0.34521 0.34940 0.35067 0.35175 0.35217 0.35263 0.36128 0.36934 0.39431 0.41468 0.43182 0.43784 0.44166 0.45360 0.46486 0.47552 0.48228 RFO step: Lambda=-7.02228871D-08. 1 2 3 0.00139111 0.00000339 0.00000000 0.00000347 0.00000118 0.00000118 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 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 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 2.80474 2.79261 2.68261 2.79335 2.79183 1.94160 2.90924 2.10545 2.07962 2.91358 2.08530 2.10689 2.11356 2.08880 2.08893 2.11386 2.70321 2.69646 2.66639 2.07032 2.66780 2.06639 2.68607 2.87403 2.66313 2.07237 2.07177 2.09168 2.08588 2.09035 1.97076 2.09063 2.08448 1.93972 1.97218 1.97059 1.93795 1.91931 1.91967 1.89274 1.90860 1.88457 1.93037 1.90391 1.94380 1.88896 1.90278 1.89284 1.89919 1.96713 1.90682 1.89214 1.90494 1.89284 1.91593 1.90704 1.96422 1.90141 1.88426 1.88989 2.10500 2.12547 2.05213 2.13058 2.09060 2.06150 2.10114 2.10766 2.07405 2.08104 2.10383 2.09827 2.11636 2.07582 2.09090 2.08505 2.09478 2.10336 1.93988 1.94957 1.94151 1.87955 1.86774 1.88208 0.94370 -1.15119 3.05871 -2.73992 1.44837 -0.62492 -0.92810 -3.00377 1.19073 2.75343 0.67775 -1.41093 0.69731 -2.48180 -3.02135 0.08272 1.05749 -1.04188 3.13580 -2.98943 1.19439 -0.91112 -1.05560 -3.13973 1.04342 2.99046 0.90634 -1.19370 -0.98377 1.16134 -3.06326 1.12685 -3.01123 -0.95264 -3.10527 -0.96016 1.09843 0.96784 3.05542 -1.17908 3.05256 -1.14305 0.90564 -1.17504 0.91253 2.96122 3.10591 -0.00107 0.00029 -3.10668 -3.09557 0.07456 0.00959 -3.10345 -0.00766 -3.13996 3.09986 -0.03243 -0.01228 -3.13865 3.10131 -0.02506 0.00516 -3.13729 3.13748 -0.00496 -2.02160 0.07812 2.18221 1.12938 -3.05408 -0.95000 0.00470 -3.13604 3.13095 -0.00979 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00007 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00026 -0.00025 -0.00029 -0.00008 -0.00010 -0.00012 0.00021 0.00019 0.00016 0.00042 0.00044 0.00014 0.00017 0.00000 0.00007 0.00003 0.00028 0.00036 0.00031 -0.00004 -0.00007 -0.00010 -0.00032 -0.00035 -0.00038 0.00005 0.00002 0.00001 0.00007 0.00004 0.00003 0.00008 0.00004 0.00003 0.00003 0.00006 0.00007 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00007 0.00008 0.00000 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00009 -0.00041 -0.00001 -0.00034 -0.00002 -0.00001 -0.00005 -0.00004 0.00006 0.00010 0.00038 0.00042 0.00405 0.00397 0.00409 0.00372 0.00364 0.00377 -0.00001 -0.00005 -0.00002 -0.00006 -0.00005 0.00000 -0.00009 0.00008 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00011 0.00008 0.00003 -0.00009 0.00000 -0.00011 0.00005 0.00009 -0.00001 -0.00003 0.00001 0.00005 -0.00007 -0.00003 0.00013 0.00017 -0.00008 -0.00013 -0.00014 0.00005 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00005 -0.00005 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-0.00001 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00006 0.00000 -0.00002 0.00003 0.00004 -0.00007 0.00001 0.00006 0.00006 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00010 0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00010 0.00002 0.00008 -0.00013 0.00012 0.00003 -0.00001 0.00001 0.00001 0.00024 0.00026 0.00026 0.00002 0.00002 0.00002 -0.00022 -0.00022 -0.00023 -0.00032 -0.00030 -0.00008 -0.00006 -0.00002 -0.00002 -0.00002 -0.00010 -0.00011 -0.00010 0.00002 0.00003 0.00003 0.00010 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00002 0.00006 0.00000 0.00002 -0.00005 0.00004 -0.00003 -0.00017 -0.00063 -0.00011 -0.00058 -0.00003 -0.00011 0.00004 -0.00004 0.00018 0.00016 0.00064 0.00062 0.00559 0.00536 0.00546 0.00512 0.00490 0.00499 -0.00008 -0.00006 0.00000 0.00002 2.80472 2.79260 2.68257 2.79337 2.79185 1.94161 2.90924 2.10545 2.07962 2.91358 2.08530 2.10689 2.11356 2.08880 2.08893 2.11385 2.70315 2.69651 2.66644 2.07034 2.66775 2.06639 2.68601 2.87403 2.66320 2.07237 2.07175 2.09172 2.08592 2.09028 1.97077 2.09069 2.08455 1.93971 1.97215 1.97055 1.93796 1.91931 1.91968 1.89272 1.90860 1.88456 1.93038 1.90393 1.94379 1.88894 1.90278 1.89283 1.89919 1.96712 1.90682 1.89214 1.90494 1.89285 1.91593 1.90704 1.96422 1.90139 1.88426 1.88989 2.10504 2.12544 2.05213 2.13057 2.09062 2.06150 2.10115 2.10765 2.07404 2.08106 2.10373 2.09836 2.11634 2.07584 2.09091 2.08505 2.09475 2.10338 1.93977 1.94958 1.94159 1.87942 1.86786 1.88211 0.94369 -1.15118 3.05872 -2.73969 1.44863 -0.62466 -0.92808 -3.00375 1.19075 2.75320 0.67753 -1.41116 0.69699 -2.48210 -3.02143 0.08267 1.05747 -1.04190 3.13578 -2.98953 1.19428 -0.91122 -1.05558 -3.13970 1.04345 2.99057 0.90645 -1.19358 -0.98377 1.16134 -3.06326 1.12684 -3.01124 -0.95265 -3.10529 -0.96019 1.09841 0.96783 3.05540 -1.17910 3.05257 -1.14305 0.90564 -1.17506 0.91252 2.96120 3.10599 -0.00104 0.00035 -3.10668 -3.09555 0.07451 0.00964 -3.10348 -0.00783 -3.14059 3.09975 -0.03301 -0.01231 -3.13876 3.10135 -0.02510 0.00534 -3.13713 3.13812 -0.00434 -2.01601 0.08349 2.18767 1.13451 -3.04918 -0.94500 0.00462 -3.13610 3.13094 -0.00978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.008307 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896141e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 3 4 7 5 6 22 5 14 15 6 16 17 18 19 20 21 8 9 10 23 11 24 12 13 12 25 26 27 28 29 1.4842 1.4778 1.4196 1.4782 1.4774 1.0275 1.5395 1.1142 1.1005 1.5418 1.1035 1.1149 1.1184 1.1053 1.1054 1.1186 1.4305 1.4269 1.411 1.0956 1.4117 1.0935 1.4214 1.5209 1.4093 1.0967 1.0963 1.1069 1.1038 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 5 5 6 1 1 1 5 5 14 1 1 1 6 6 16 2 2 2 3 3 18 2 2 2 4 4 20 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 10 10 10 27 27 28 1 1 1 2 2 2 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 4 7 7 6 22 22 5 14 15 14 15 15 6 16 17 16 17 17 3 18 19 18 19 19 4 20 21 20 21 21 8 9 9 10 23 23 11 24 24 12 13 13 12 25 25 11 26 26 27 28 29 28 29 29 112.9165 119.7845 119.4321 111.1376 112.9976 112.9064 111.0363 109.9682 109.989 108.4461 109.3549 107.9779 110.6023 109.086 111.3713 108.2292 109.0215 108.4516 108.8157 112.7083 109.2526 108.4115 109.1449 108.452 109.7744 109.2653 112.5415 108.9426 107.9601 108.2827 120.6075 121.7807 117.5785 122.0733 119.7827 118.1155 120.3862 120.7598 118.8342 119.2348 120.5408 120.2223 121.2585 118.9358 119.8 119.4646 120.0218 120.5136 111.1468 111.702 111.2403 107.6902 107.0138 107.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 22 22 22 5 5 5 22 22 22 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 9 9 1 1 8 8 7 7 23 23 7 7 24 24 8 8 13 13 8 8 8 12 12 12 9 9 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 5 14 15 5 14 15 6 16 17 6 16 17 8 9 8 9 3 18 19 3 18 19 4 20 21 4 20 21 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 10 23 10 23 11 24 11 24 12 13 12 13 12 25 12 25 11 26 11 26 27 28 29 27 28 29 10 26 10 54.07 -65.9584 175.2509 -156.986 82.9856 -35.8051 -53.176 -172.1036 68.2239 157.7598 38.8322 -80.8404 39.953 -142.1964 -173.1108 4.7398 60.5897 -59.6952 179.6681 -171.2818 68.4333 -52.2034 -60.4814 -179.8931 59.7838 171.3409 51.9292 -68.3938 -56.3659 66.5398 -175.5117 64.5635 -172.5308 -54.5823 -177.9187 -55.0129 62.9356 55.4534 175.0626 -67.5563 174.8989 -65.4919 51.8893 -67.3251 52.2841 169.6653 177.9555 -0.061 0.0168 -177.9997 -177.3633 4.2722 0.5496 -177.8149 -0.439 -179.9063 177.6092 -1.8581 -0.7035 -179.8314 177.6922 -1.4358 0.2954 -179.7533 179.7644 -0.2843 -115.8292 4.4761 125.0312 64.7088 -174.9858 -54.4308 0.2695 -179.6816 179.39 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854637 0.000000 1.469174 2.470562 0.000000 1.467019 2.471312 2.485881 0.000000 2.462935 1.462184 1.528188 2.880265 0.000000 2.461902 1.461903 2.879724 1.528519 2.396940 0.000000 1.399514 4.250381 2.460050 2.479153 3.737374 3.749972 0.000000 2.444967 5.155101 3.084337 3.724560 4.316468 4.779331 1.409386 0.000000 2.444596 5.084319 3.555106 2.926711 4.848698 4.425460 1.409288 2.415914 0.000000 3.722020 6.510235 4.395582 4.875844 5.695101 6.061085 2.440814 1.394904 2.789713 0.000000 3.721696 6.454237 4.737690 4.297269 6.108273 5.786082 2.440686 2.789683 1.394812 2.415975 0.000000 4.217870 7.065756 5.078179 5.106020 6.463307 6.485041 2.818357 2.416010 2.416019 1.394861 1.394937 0.000000 4.944572 7.589928 5.410932 6.187707 6.602361 7.231269 3.803166 2.500014 4.280718 1.491005 3.781278 2.499410 0.000000 2.102372 2.789839 1.097718 2.837786 2.167141 3.360880 2.885144 3.665830 3.643068 4.822803 4.805368 5.299674 5.914569 0.000000 2.132636 3.397554 1.096036 3.425417 2.140586 3.839065 2.647681 2.741305 3.882070 3.987200 4.842776 4.885391 4.767109 1.765402 0.000000 2.119497 3.397849 3.417692 1.097107 3.832174 2.141130 2.666447 3.850304 2.847656 4.832312 4.078646 4.925134 6.154925 3.843449 4.225741 0.000000 2.108895 2.787731 2.845901 1.097448 3.364475 2.160460 2.913532 4.284319 2.969590 5.320298 4.332165 5.339683 6.716066 2.764188 3.854646 1.775579 0.000000 2.791607 2.105994 2.166965 3.291728 1.097305 2.669296 3.960381 4.288855 5.212265 5.673116 6.399759 6.592887 6.422889 3.071940 2.435144 4.037058 4.031858 0.000000 3.401146 2.093664 2.152954 3.873385 1.095504 3.345631 4.576917 5.046179 5.672343 6.383017 6.888608 7.192918 7.190924 2.447894 2.484014 4.876930 4.184191 1.763060 0.000000 3.399795 2.094055 3.872980 2.153332 3.346067 1.095435 4.594617 5.725696 5.034532 6.944209 6.386251 7.226551 8.175316 4.180352 4.882423 2.492387 2.436954 3.661666 4.169755 0.000000 2.790942 2.105200 3.291530 2.167032 2.668668 1.097384 3.973075 4.768255 4.809204 6.051734 6.084027 6.615412 7.086908 4.029449 4.049072 2.427354 3.066450 2.469524 3.660849 1.762560 0.000000 3.792193 1.019660 3.352715 3.353391 2.039805 2.039666 5.191014 6.012861 6.064675 7.389337 7.431475 8.008698 8.397398 3.706130 4.158978 4.158988 3.702209 2.373263 2.376129 2.376596 2.372311 0.000000 2.680544 5.003612 2.964161 4.045733 3.959364 4.795292 2.165112 1.088557 3.406557 2.149464 3.878122 3.398214 2.696685 3.744912 2.367140 4.286289 4.744763 3.727228 4.609722 5.828833 4.629854 5.750419 0.000000 2.704608 4.899306 3.806344 2.659407 4.960742 4.178277 2.179369 3.414639 1.087083 3.876223 2.132256 3.386556 5.367161 3.712983 4.381010 2.565280 2.368345 5.462481 5.782990 4.583052 4.740822 5.874841 4.325166 0.000000 4.596482 7.193148 5.629105 4.946778 6.985137 6.468212 3.422465 3.875790 2.154299 3.400073 1.086109 2.153945 4.651776 5.572431 5.819053 4.643280 4.810479 7.345295 7.760063 6.936819 6.840768 8.177183 4.964225 2.447078 0.000000 5.304491 8.151551 6.136856 6.161571 7.534451 7.554525 3.904986 3.405644 3.395867 2.162296 2.146950 1.086693 2.718695 6.320851 5.886947 5.921907 6.357760 7.646608 8.239818 8.271388 7.667582 9.095355 4.300646 4.271161 2.469064 0.000000 5.789362 8.489133 6.230536 7.010268 7.510114 8.146786 4.557206 3.374816 4.788261 2.146883 4.018413 2.643500 1.095422 6.601963 5.583020 6.968972 7.429012 7.410974 8.052008 9.064622 8.074741 9.335007 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15907 0.83116 0.80437 0.73731 0.93217 1.02122 1.15218 0.07027 0.16187 0.33692 1.15937 0.83097 0.83960 0.75274 0.93333 0.98510 1.13067 0.13074 0.15562 0.34816 1.17429 0.81417 0.73463 0.61295 0.89169 0.88128 0.87944 0.08635 0.14113 0.15218 1.17427 0.81421 0.73467 0.60606 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0.51438 0.26454 0.51251 0.25199 -1.1748 0.9114 0.8371 1.7064 -71.3609 -72.2253 -81.6806 -1.9525 -4.6023 -0.3416 3.7281 2.8637 -6.5917 -1.9525 -4.6023 -0.3416 3.9690 -11.3584 0.1720 0.4833 11.8072 22.6093 -1.9980 -0.5364 -4.1078 8.2799 -2889.0240 -707.5747 -230.5804 -90.4489 -105.8906 -29.9440 3.6617 10.6512 -3.2327 -609.2281 -584.6060 -160.6826 -5.2720 -4.3897 -3.1597 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868290 0.000000 1.484204 2.454179 0.000000 1.477786 2.470026 2.468772 0.000000 2.492657 1.478175 1.539505 2.906191 0.000000 2.482837 1.477373 2.887483 1.541800 2.437752 0.000000 1.419576 4.284543 2.512221 2.502151 3.789455 3.781723 0.000000 2.475744 5.182095 3.011288 3.818243 4.316817 4.908340 1.430477 0.000000 2.486945 5.160185 3.749420 2.900044 4.973941 4.376572 1.426905 2.443825 0.000000 3.777115 6.563266 4.391192 4.984370 5.726902 6.190846 2.486102 1.410992 2.841163 0.000000 3.770896 6.538699 4.918560 4.309017 6.229779 5.768048 2.463121 2.803732 1.411742 2.444806 0.000000 4.283848 7.149174 5.190159 5.181002 6.557792 6.553483 2.864935 2.443425 2.458409 1.421408 1.409268 0.000000 5.020793 7.647209 5.356311 6.344741 6.611266 7.429115 3.876113 2.546539 4.362029 1.520870 3.840916 2.551418 0.000000 2.138608 2.723161 1.114158 2.782466 2.167229 3.321922 2.983878 3.560052 3.997112 4.819219 5.145098 5.496659 5.806981 0.000000 2.128525 3.407113 1.100488 3.414857 2.168902 3.871688 2.665110 2.590723 4.044819 3.915621 4.990141 4.954339 4.625206 1.791454 0.000000 2.113766 3.410425 3.408851 1.103496 3.868158 2.158540 2.653223 4.017016 2.607377 4.988949 3.927468 4.949927 6.418036 3.798961 4.223703 0.000000 2.151210 2.774530 2.820495 1.114918 3.383592 2.177315 2.977038 4.316065 3.136665 5.401230 4.505383 5.477357 6.792928 2.676097 3.823527 1.799871 0.000000 2.785289 2.170800 2.169946 3.325582 1.118448 2.737746 3.959936 4.315543 5.201022 5.695890 6.383885 6.605787 6.474753 3.083617 2.456998 4.079944 4.068271 0.000000 3.438277 2.117614 2.169799 3.898543 1.105345 3.392068 4.639050 4.992748 5.867175 6.375008 7.075474 7.305196 7.110837 2.451781 2.513944 4.914233 4.192014 1.804245 0.000000 3.427529 2.117128 3.879084 2.169240 3.392414 1.105412 4.629843 5.864072 4.977753 7.087342 6.364026 7.300261 8.393879 4.123128 4.912497 2.515217 2.445730 3.749161 4.219231 0.000000 2.777444 2.168171 3.313182 2.166112 2.735766 1.118605 3.954193 4.936854 4.605156 6.186753 5.913313 6.603776 7.349110 4.020834 4.103864 2.415706 3.084328 2.559217 3.747527 1.802504 0.000000 3.857965 1.027451 3.374706 3.386818 2.104136 2.102362 5.277540 6.130390 6.150251 7.523139 7.532715 8.141208 8.557843 3.626509 4.229374 4.225300 3.671510 2.565932 2.410300 2.406918 2.561472 0.000000 2.711013 5.014887 2.758116 4.177026 3.899650 4.994060 2.191666 1.095565 3.442698 2.155947 3.898658 3.426273 2.722126 3.438484 2.002898 4.558546 4.742547 3.787022 4.429297 6.039486 4.957435 5.884018 0.000000 2.747968 4.993638 4.067691 2.564548 5.125728 4.049935 2.197219 3.447587 1.093486 3.933831 2.162805 3.435970 5.454647 4.195965 4.609925 2.079371 2.609039 5.448848 6.055955 4.428651 4.398327 5.943229 4.367113 0.000000 4.649916 7.291692 5.859282 4.934276 7.135541 6.408650 3.449108 3.900342 2.166512 3.439946 1.096651 2.173660 4.722795 6.005971 6.021185 4.402192 5.015028 7.324293 8.005984 6.862007 6.583481 8.271741 4.995305 2.469815 0.000000 5.380119 8.245435 6.259662 6.249073 7.636747 7.631772 3.961261 3.438771 3.451065 2.186712 2.181039 1.096332 2.759712 6.535946 5.964966 5.959002 6.512998 7.660991 8.361371 8.355268 7.658342 9.237283 4.330687 4.335955 2.510956 0.000000 5.678135 8.285217 5.907005 6.982736 7.252883 8.145380 4.506651 3.254292 4.873433 2.180095 4.222754 2.904744 1.106870 6.179632 5.165653 7.108303 7.285649 7.241061 7.663602 9.085356 8.179054 9.220146 3.458387 5.937713 4.997733 2.874188 0.000000 4.987778 7.371290 5.071253 6.409599 6.190345 7.318101 4.083284 2.654252 4.877685 2.184708 4.627906 3.473222 1.103802 5.599839 4.187837 6.615797 6.922995 5.975735 6.581674 8.348595 7.192369 8.217298 2.363784 5.956517 5.599648 3.830269 1.784952 0.000000 5.727048 8.389831 6.210524 6.983677 7.386758 8.045589 4.546199 3.307644 4.873163 2.180734 4.175970 2.837700 1.106166 6.751258 5.514253 6.914208 7.516034 7.131948 7.952705 8.992115 7.846894 9.280332 3.530373 5.947213 4.931745 2.754816 1.779123 1.786034 0.000000 1.8298645 0.4291473 0.3590547 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5719 LenP2D= 19479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.91D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -537.264251767809 -537.345726364152 -0.081474596343 -537.496835457588 -0.151109093436 -537.499042085549 -0.002206627961 -537.506486061976 -0.007443976427 -537.507132371628 -0.000646309652 -537.507143301613 -0.000010929985 -537.507144687244 -0.000001385631 -537.507198554074 -0.000053866829 -537.507198679510 -0.000000125437 -537.507198758138 -0.000000078627 -537.507198821262 -0.000000063124 -537.507198827206 -0.000000005944 -537.507198827361 -0.000000000155 -537.507198827404 -0.000000000043 -537.507198827386 0.000000000018 -537.507198827 16 5.354319746425e+02 -2.820706094427e+03 9.620652817921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62218383e-01 3.58570376e-01 3.29352286e-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 7 7 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 -0.004613900 0.010606593 0.013897516 -0.003002235 -0.005783814 -0.009973593 -0.006132047 0.000576262 0.006551723 -0.000838658 0.004146392 -0.004834592 -0.001591525 0.005983312 -0.008059301 -0.002966066 -0.007269151 0.001338990 0.003258175 -0.004390564 -0.000053873 -0.006346458 0.003957161 -0.001725415 -0.004021486 -0.012520005 -0.000348257 0.001609386 0.007814167 -0.002677481 0.001828015 -0.005067435 0.001402095 0.010596997 -0.010080517 -0.002465436 0.005113379 0.007287709 -0.001020028 -0.004305143 -0.002822093 -0.010747276 0.005809946 0.001571654 0.001705419 0.005630958 -0.000896252 0.002365035 -0.005863237 -0.009251811 -0.007117571 0.008025881 0.008665163 0.010215894 -0.002638292 0.003540130 -0.005903190 -0.003321898 -0.006512241 0.000170254 0.007424992 0.003838897 0.013071361 -0.011117597 0.000135749 -0.001997658 -0.002883927 0.004768469 0.001515652 -0.006139063 -0.002751307 -0.000924524 0.002046688 -0.006266289 -0.001954848 0.006895262 0.001230895 -0.000128576 0.006055971 -0.000805927 -0.000412781 -0.002054406 0.006506541 0.000866803 0.003540286 0.003788314 0.007243659 0.013897516 0.005745090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.517566336981 -537.519273641353 -0.001707304371 -537.519273157924 0.000000483428 -537.519166304791 0.000106853134 -537.519166155596 0.000000149195 -537.519166705327 -0.000000549731 -537.519166925608 -0.000000220281 -537.519166934690 -0.000000009082 -537.519166935323 -0.000000000633 -537.519166935470 -0.000000000148 -537.519166935478 -0.000000000008 -537.519166935 11 5.346915989985e+02 -2.803112493785e+03 9.537027887831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -14.005017 -13.982572 -9.932263 -9.922960 -9.922217 -9.921440 -9.921421 -9.901944 -9.891008 -9.884823 -9.884757 -9.882614 -9.880110 -0.862951 -0.816090 -0.755126 -0.695809 -0.684720 -0.665178 -0.613902 -0.604455 -0.579080 -0.533211 -0.517524 -0.492521 -0.471541 -0.438270 -0.421689 -0.417096 -0.405620 -0.399645 -0.383160 -0.371282 -0.364972 -0.360072 -0.355812 -0.339302 -0.328253 -0.310875 -0.307671 -0.306298 -0.301136 -0.293868 -0.280316 -0.233573 -0.203405 -0.172581 -0.153665 -0.019818 -0.011926 0.058915 0.084377 0.098247 0.104294 0.106678 0.108723 0.115052 0.119346 0.135326 0.144282 0.145310 0.151970 0.157708 0.159989 0.170012 0.173952 0.181193 0.187668 0.191722 0.196292 0.197705 0.202369 0.214225 0.222922 0.238362 0.245219 0.257223 0.260448 0.268544 0.276667 0.297460 0.304879 0.316295 0.324401 0.330668 0.340041 0.346275 0.358068 0.367602 0.375663 0.376253 0.389337 0.394900 0.397644 0.406242 0.414387 0.422245 0.434165 0.448721 0.452387 0.467714 0.473464 0.480220 0.483152 0.511550 0.527484 0.545680 0.573961 0.593266 0.598256 0.641813 0.654515 0.663896 0.675541 0.713141 0.746134 0.783220 0.794131 0.837049 0.859731 0.898705 0.911242 0.917169 0.941115 0.959609 0.965201 0.977905 1.003144 1.010992 1.018254 1.051985 1.072386 1.078030 1.096195 1.115920 1.122362 1.133629 1.141542 1.175468 1.176129 1.219117 1.243867 1.274890 1.318812 1.347714 1.442116 1.478934 1.483693 1.571466 22.319791 22.509244 22.559170 22.569561 22.593316 22.623601 22.643127 22.665376 22.673397 22.724847 22.801399 31.489680 31.577684 22.047480 22.049540 15.957036 15.957729 15.957813 15.957904 15.958751 15.956539 15.955734 15.953700 15.955048 15.956155 15.955134 1.712157 1.826156 1.526770 1.455703 1.535526 1.617039 1.517633 1.565970 1.496279 1.519261 1.443348 1.302141 1.217225 1.154090 1.206698 1.233638 1.194799 1.310709 1.343764 1.234751 1.115362 0.996975 1.242418 1.243735 1.201304 1.209289 1.370512 1.278020 1.150844 1.430983 1.449005 1.268158 1.163374 1.641328 1.552270 1.377283 1.490895 1.234933 1.322971 1.266469 1.403809 1.164165 1.074733 1.359562 1.249936 1.211590 1.072916 1.304739 1.385968 1.322569 1.166645 1.175105 1.291891 1.316627 1.100944 1.396181 1.278018 1.531417 0.971666 1.436647 1.260440 1.338415 1.452206 1.402086 1.515877 1.308876 1.411578 1.372008 1.418897 1.819628 1.626428 1.391552 1.651892 1.669729 1.737385 2.237522 1.766333 1.607360 1.921313 1.543885 1.911573 2.098448 1.968200 2.114772 1.862087 2.250909 2.342845 2.238972 1.891082 2.144402 1.993981 1.775761 1.708524 2.309512 2.182495 2.044268 2.068253 3.265248 2.502931 1.895042 2.103459 2.490655 2.248512 2.386385 2.422885 2.724631 2.241760 3.118484 3.025136 2.962461 2.860292 2.882065 3.035288 2.914421 2.829104 2.922637 2.767387 2.770089 2.733344 2.683069 2.757474 2.754200 2.658405 2.679164 2.803738 2.608065 2.707775 2.769580 2.766342 2.574471 2.703228 2.704124 3.486838 2.933544 2.878352 4.276489 57.410314 57.407916 57.412390 57.410908 57.403717 57.381512 57.395685 57.388896 57.388765 57.397128 57.382209 80.073808 80.070154 5.346915989985D+02 PT3163.200S 2017-06-12T15:54:37.000+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 N N 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 -0.206545 -0.266302 -0.368100 -0.362296 -0.432838 -0.447743 0.472833 -0.583951 -0.385840 0.507535 -0.227119 -0.449256 -0.819513 0.220014 0.216887 0.224374 0.203335 0.192568 0.215885 0.218357 0.193443 0.265375 0.242043 0.237727 0.223953 0.235355 0.223241 0.221081 0.235499 0.00000 -9.92144 -9.92142 -9.90194 -9.89101 -9.88482 -9.88476 -9.88261 -9.88011 -0.86295 -0.81609 -0.75513 -0.69581 -0.68472 -0.66518 -0.61390 -0.60446 -0.57908 -0.53321 -0.51752 -0.49252 -0.47154 -0.43827 -0.42169 -0.41710 -0.40562 -0.39965 -0.38316 -0.37128 -0.36497 -0.36007 -0.35581 -0.33930 -0.32825 -0.31088 -0.30767 -0.30630 -0.30114 -0.29387 -0.28032 -0.23357 -0.20341 -0.17258 -0.15366 -0.01982 -0.01193 0.05892 0.08438 0.09825 0.10429 0.10668 0.10872 0.11505 0.11935 0.13533 0.14428 0.14531 0.15197 0.15771 0.15999 0.17001 0.17395 0.18119 0.18767 0.19172 0.19629 0.19771 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0.30785 -0.06236 -0.24319 0.27988 0.01627 0.24283 0.04490 -0.21090 -0.68760 -0.11104 -0.13518 0.00719 0.03322 0.39114 0.09250 -0.02143 0.00809 0.03431 0.06717 -0.26199 -0.54512 0.05556 -0.01097 0.08478 -1.28720 -0.56042 -0.12631 -0.06140 -0.25092 -0.10053 0.46946 0.39289 -0.03970 0.65132 0.62942 -0.35744 -1.93140 -0.51624 -0.00856 0.17844 0.27547 0.28936 0.12732 -0.02939 -0.07923 -0.36197 0.50884 0.27168 -0.09004 0.07070 0.04773 -0.05747 -0.03496 -0.06877 0.00157 -0.01803 0.03757 0.00780 -0.01575 -0.12022 -0.01041 -0.04245 -0.01363 0.01283 -0.00143 -0.00175 1 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15917 0.83108 0.81176 0.74775 0.92878 0.96414 1.17757 0.08680 0.11221 0.37486 1.15936 0.83106 0.83345 0.75006 0.92700 0.93338 1.18437 0.13578 0.10837 0.43235 1.17431 0.81418 0.73410 0.61755 0.89334 0.85200 0.89085 0.07021 0.12438 0.16789 1.17430 0.81421 0.73323 0.61903 0.85760 0.84077 0.94192 0.05124 0.12092 0.19403 1.17433 0.81424 0.73187 0.62477 0.85364 0.84468 0.93215 0.10120 0.11857 0.21470 1.17433 0.81421 0.72990 0.64214 0.88352 0.86298 0.88413 0.12878 0.12407 0.18240 1.17442 0.81405 0.76741 0.30582 0.83094 0.94390 0.78774 -0.09291 -0.21184 0.19539 1.17432 0.81402 0.74370 0.55740 0.91110 0.91443 0.80873 0.17023 0.21747 0.27763 1.17431 0.81413 0.74431 0.54753 0.92075 0.90797 0.80741 0.05450 0.14656 0.28569 1.17444 0.81402 0.75889 0.38134 0.91019 0.90608 0.75072 -0.19569 -0.18242 0.20805 1.17442 0.81410 0.75424 0.52715 0.91779 0.93461 0.74995 0.00180 0.10472 0.24932 1.17435 0.81412 0.74613 0.55067 0.92624 0.90373 0.79524 0.20280 0.01991 0.26652 1.17420 0.81431 0.72381 0.73174 0.91386 0.89170 0.92241 0.21648 0.19389 0.23096 0.51050 0.27172 0.51771 0.27852 0.51545 0.27168 0.51056 0.27876 0.51066 0.29909 0.51525 0.27437 0.51535 0.27236 0.51069 0.29926 0.50640 0.22399 0.51831 0.26302 0.51875 0.24810 0.51732 0.26786 0.51634 0.25631 0.50798 0.26362 0.51208 0.26863 0.50855 0.26493 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 N N 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 -0.194123 -0.295183 -0.338808 -0.347251 -0.410152 -0.426465 0.485078 -0.589017 -0.403161 0.474383 -0.228099 -0.399701 -0.813377 0.217776 0.203769 0.212871 0.210685 0.190249 0.210381 0.212286 0.190050 0.269605 0.218675 0.233147 0.214824 0.227354 0.228398 0.219284 0.226521 0.00000 -7.16075287e-01 2.95493672e-01 1.82455120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8201 0.7511 0.4638 2.0228 -68.9435 -71.3406 -83.8353 -0.1884 -3.5794 -1.0818 5.7630 3.3659 -9.1289 -0.1884 -3.5794 -1.0818 -9.5668 -11.7089 -8.7405 -0.9853 7.1001 16.5189 -0.7917 0.2436 -3.6638 3.8713 -2880.7705 -777.1911 -173.6085 -58.0812 -82.7963 -35.1749 23.8185 -14.6305 26.8977 -626.0967 -599.8455 -172.1869 -1.1952 -0.5729 -0.3197 0 -537.5191669 5.43E-9 3.27E-5 4.2846301,2.5024684,-6.7870985,-0.14004,-2.6611594,-0.8042553 C01 [X(C11H16N2)] -0.7160753 0.2954937 0.1824551 @ 0.000050202 -0.000028690 -0.000011602 -0.000015010 -0.000018555 -0.000026710 -0.000019060 0.000012936 0.000003087 -0.000017016 -0.000004389 0.000001435 0.000025402 0.000011247 -0.000003453 0.000013221 0.000003096 0.000007527 0.000006038 0.000119794 0.000013910 -0.000080170 -0.000031500 -0.000006626 0.000062694 -0.000032754 0.000000870 0.000104349 -0.000107110 0.000009013 -0.000084258 -0.000070493 -0.000011478 0.000018718 0.000097659 0.000009190 0.000058562 -0.000044999 0.000017145 -0.000003085 -0.000007355 0.000000645 0.000003476 -0.000004589 -0.000004883 -0.000005032 0.000000350 0.000003851 0.000002890 0.000001291 0.000005837 -0.000004107 0.000003023 -0.000004469 -0.000001048 -0.000000255 -0.000005294 0.000001213 -0.000004432 0.000001819 -0.000002109 -0.000000213 0.000002929 -0.000004229 0.000006017 0.000015996 -0.000010435 0.000018797 0.000000776 0.000001348 -0.000004584 0.000008664 -0.000002279 0.000000997 0.000006377 -0.000016536 0.000016217 0.000006485 -0.000039572 0.000001216 -0.000021122 0.000000958 0.000051650 -0.000010225 -0.000045126 0.000015627 -0.000009693 160.1311 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000083111 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9786.inp" -scrdir="/scratch/" chk=000083111-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 000083111 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000182 0.000050 0.126796 0.029659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.108282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.1989351497 162 376 162 48 48 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 29 29 29 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868290 0.000000 1.484204 2.454179 0.000000 1.477786 2.470026 2.468772 0.000000 2.492657 1.478175 1.539506 2.906191 0.000000 2.482836 1.477373 2.887483 1.541800 2.437752 0.000000 1.419576 4.284543 2.512220 2.502150 3.789455 3.781722 0.000000 2.475744 5.182095 3.011288 3.818243 4.316817 4.908339 1.430477 0.000000 2.486946 5.160186 3.749420 2.900044 4.973941 4.376572 1.426906 2.443825 0.000000 3.777116 6.563266 4.391192 4.984370 5.726903 6.190846 2.486103 1.410992 2.841163 0.000000 3.770896 6.538699 4.918560 4.309017 6.229779 5.768048 2.463122 2.803732 1.411741 2.444806 0.000000 4.283848 7.149174 5.190160 5.181002 6.557793 6.553483 2.864936 2.443425 2.458409 1.421409 1.409268 0.000000 5.020794 7.647210 5.356311 6.344742 6.611266 7.429115 3.876113 2.546540 4.362030 1.520870 3.840916 2.551419 0.000000 2.138608 2.723161 1.114158 2.782466 2.167229 3.321922 2.983878 3.560053 3.997113 4.819219 5.145098 5.496660 5.806982 0.000000 2.128525 3.407113 1.100488 3.414858 2.168903 3.871688 2.665110 2.590723 4.044819 3.915621 4.990141 4.954340 4.625207 1.791454 0.000000 2.113766 3.410424 3.408850 1.103495 3.868158 2.158539 2.653222 4.017015 2.607377 4.988949 3.927468 4.949927 6.418037 3.798960 4.223703 0.000000 2.151210 2.774530 2.820495 1.114918 3.383592 2.177315 2.977038 4.316064 3.136665 5.401230 4.505383 5.477357 6.792928 2.676096 3.823527 1.799871 0.000000 2.785288 2.170800 2.169946 3.325581 1.118448 2.737745 3.959935 4.315543 5.201023 5.695891 6.383885 6.605788 6.474754 3.083617 2.456998 4.079943 4.068271 0.000000 3.438276 2.117614 2.169799 3.898543 1.105345 3.392067 4.639050 4.992748 5.867175 6.375008 7.075474 7.305197 7.110837 2.451781 2.513945 4.914232 4.192014 1.804244 0.000000 3.427529 2.117127 3.879084 2.169240 3.392413 1.105413 4.629843 5.864072 4.977754 7.087343 6.364027 7.300261 8.393880 4.123127 4.912498 2.515217 2.445730 3.749160 4.219230 0.000000 2.777444 2.168171 3.313182 2.166111 2.735766 1.118605 3.954192 4.936853 4.605156 6.186753 5.913312 6.603775 7.349110 4.020833 4.103865 2.415706 3.084328 2.559217 3.747527 1.802504 0.000000 3.857964 1.027451 3.374706 3.386818 2.104135 2.102362 5.277539 6.130389 6.150251 7.523139 7.532715 8.141208 8.557844 3.626509 4.229374 4.225300 3.671511 2.565931 2.410300 2.406917 2.561473 0.000000 2.711013 5.014887 2.758116 4.177026 3.899650 4.994059 2.191666 1.095565 3.442699 2.155948 3.898659 3.426273 2.722127 3.438485 2.002897 4.558546 4.742547 3.787022 4.429296 6.039486 4.957435 5.884018 0.000000 2.747968 4.993638 4.067690 2.564548 5.125728 4.049935 2.197219 3.447587 1.093487 3.933831 2.162806 3.435970 5.454648 4.195964 4.609924 2.079371 2.609039 5.448848 6.055955 4.428651 4.398327 5.943229 4.367113 0.000000 4.649917 7.291693 5.859282 4.934276 7.135542 6.408650 3.449109 3.900342 2.166512 3.439946 1.096650 2.173659 4.722795 6.005971 6.021185 4.402193 5.015028 7.324294 8.005985 6.862007 6.583482 8.271742 4.995305 2.469816 0.000000 5.380119 8.245434 6.259662 6.249073 7.636747 7.631772 3.961262 3.438771 3.451065 2.186711 2.181039 1.096332 2.759712 6.535946 5.964966 5.959003 6.512997 7.660991 8.361371 8.355268 7.658342 9.237283 4.330687 4.335956 2.510956 0.000000 5.678135 8.285217 5.907005 6.982736 7.252884 8.145380 4.506652 3.254292 4.873433 2.180094 4.222755 2.904744 1.106870 6.179632 5.165653 7.108303 7.285649 7.241061 7.663602 9.085356 8.179054 9.220146 3.458387 5.937713 4.997733 2.874188 0.000000 4.987778 7.371290 5.071253 6.409599 6.190345 7.318101 4.083284 2.654252 4.877685 2.184708 4.627906 3.473223 1.103802 5.599839 4.187837 6.615797 6.922995 5.975735 6.581674 8.348595 7.192368 8.217297 2.363784 5.956517 5.599648 3.830269 1.784953 0.000000 5.727049 8.389831 6.210524 6.983677 7.386759 8.045589 4.546199 3.307644 4.873163 2.180734 4.175970 2.837700 1.106165 6.751259 5.514253 6.914208 7.516033 7.131948 7.952705 8.992115 7.846893 9.280332 3.530374 5.947213 4.931744 2.754815 1.779123 1.786034 0.000000 C11H16N2 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,5,6,3,4,8,10,7,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,10.3,11.3/rA:29NNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s10;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8298645 0.4291473 0.3590547 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5719 LenP2D= 19479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.91D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -537.291762669030 -537.362898573271 -0.071135904241 -537.502104747892 -0.139206174622 -537.506017590259 -0.003912842367 -537.518515600083 -0.012498009824 -537.519282471586 -0.000766871502 -537.519297026996 -0.000014555410 -537.519298632028 -0.000001605032 -537.519134482050 0.000164149978 -537.519134624837 -0.000000142787 -537.519134735250 -0.000000110413 -537.519134946262 -0.000000211012 -537.519134949035 -0.000000002773 -537.519134949361 -0.000000000326 -537.519134949403 -0.000000000042 -537.519134949409 -0.000000000006 -537.519134949 16 5.346917800870e+02 -2.803112782004e+03 9.537029318182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 3.34D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 9.09D+01 1.80D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 2.04D-01 5.10D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 4.91D-05 7.00D-04. 42 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 5.10D-09 7.76D-06. 4 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 7.46D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 4.09D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.845 -0.578 134.437 -1.424 -1.953 79.513 313.478 -4.632 249.064 -5.059 -8.506 129.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1312.600S 2017-06-12T16:00:19.000+02:00 -14.00500 -13.98257 -9.93226 -9.92296 -9.92222 -9.92145 -9.92142 -9.90194 -9.89100 -9.88482 -9.88475 -9.88261 -9.88011 -0.86295 -0.81609 -0.75512 -0.69581 -0.68472 -0.66517 -0.61390 -0.60445 -0.57908 -0.53321 -0.51752 -0.49252 -0.47154 -0.43827 -0.42169 -0.41710 -0.40562 -0.39965 -0.38316 -0.37128 -0.36497 -0.36007 -0.35581 -0.33931 -0.32825 -0.31088 -0.30767 -0.30630 -0.30113 -0.29387 -0.28031 -0.23357 -0.20340 -0.17258 -0.15366 -0.01981 -0.01192 0.05891 0.08438 0.09825 0.10430 0.10668 0.10872 0.11505 0.11934 0.13532 0.14428 0.14531 0.15197 0.15771 0.15999 0.17001 0.17395 0.18119 0.18767 0.19172 0.19629 0.19771 0.20236 0.21422 0.22292 0.23837 0.24522 0.25722 0.26045 0.26855 0.27667 0.29746 0.30490 0.31630 0.32441 0.33066 0.34004 0.34629 0.35806 0.36760 0.37569 0.37625 0.38935 0.39492 0.39765 0.40624 0.41439 0.42225 0.43416 0.44873 0.45239 0.46772 0.47346 0.48023 0.48315 0.51157 0.52748 0.54569 0.57398 0.59327 0.59827 0.64182 0.65453 0.66392 0.67555 0.71317 0.74615 0.78324 0.79418 0.83707 0.85972 0.89871 0.91124 0.91716 0.94112 0.95962 0.96519 0.97791 1.00314 1.01098 1.01826 1.05202 1.07243 1.07805 1.09619 1.11592 1.12236 1.13363 1.14156 1.17547 1.17613 1.21911 1.24387 1.27489 1.31881 1.34771 1.44213 1.47894 1.48369 1.57147 22.31980 22.50924 22.55917 22.56957 22.59332 22.62360 22.64313 22.66538 22.67340 22.72485 22.80141 31.48968 31.57770 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 N N 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 -0.193973 -0.295085 -0.339006 -0.347461 -0.410178 -0.426492 0.485116 -0.588980 -0.403207 0.474455 -0.228093 -0.399728 -0.813372 0.217807 0.203796 0.212885 0.210727 0.190258 0.210409 0.212311 0.190043 0.269586 0.218708 0.233134 0.214812 0.227350 0.228393 0.219279 0.226507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.193973 -0.025499 0.082597 0.076151 -0.009511 -0.024138 0.485116 -0.370272 -0.170073 0.474455 -0.013281 -0.172379 -0.139193 0.00000 7.09579856e-01 -2.91795297e-01 2.12489102e-01 1.88845369e+02 -5.78030136e-01 1.34436995e+02 -1.42426759e+00 -1.95327199e+00 7.95134067e+01 -20.3806 -11.3860 0.0003 0.0005 0.0005 3.0838 20.6458 39.7177 56.5582 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 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 20.4215 38.8826 56.2121 122.8270 197.1597 212.6767 240.2158 274.4829 287.5857 332.2802 380.6020 432.4523 446.6876 456.5863 483.3534 518.0909 572.0467 599.9106 683.9494 693.2029 696.4997 776.9842 815.9627 843.8719 850.8959 866.7653 890.3671 930.4931 954.4061 962.3178 978.6708 1004.0147 1044.2147 1050.1828 1051.5879 1071.6337 1096.1499 1100.7078 1146.2151 1167.8200 1185.8736 1198.1578 1202.3478 1246.3679 1248.8676 1288.6169 1308.3109 1325.2393 1341.2262 1360.9946 1370.6606 1380.6133 1389.0019 1393.2876 1438.9177 1444.6652 1455.2509 1456.2985 1462.3165 1467.8699 1468.8292 1477.2821 1493.6966 1585.6009 1620.3221 2868.2896 2874.5211 2911.4724 2921.5867 2973.3781 3039.4200 3042.7002 3051.7183 3058.3196 3080.4634 3091.1313 3117.1368 3134.3435 3140.6083 3165.5892 3461.2504 1.0293 3.1146 3.6099 3.6418 2.9729 2.9058 1.9604 3.3339 3.6146 3.2298 1.8757 2.8630 2.9140 3.2181 2.0436 4.6124 3.5061 2.9326 1.6298 2.3190 3.0717 1.5552 4.2642 1.5332 1.3897 1.5175 2.7578 2.2926 2.2107 1.3342 4.0164 1.8063 1.5508 1.7764 2.1822 1.7492 2.2228 1.6708 2.2454 3.5690 1.1606 1.7110 1.1036 1.5887 1.4756 1.2910 1.3338 1.2534 1.3478 1.8399 1.6773 3.9161 1.4292 1.2536 2.1315 1.3725 1.0747 1.0979 1.1077 1.0977 1.0599 1.6891 1.7728 5.6966 6.0618 1.0713 1.0694 1.0687 1.0706 1.0370 1.0894 1.0914 1.0974 1.0908 1.0988 1.0897 1.0858 1.0898 1.0939 1.0949 1.0754 0.0003 0.0028 0.0067 0.0324 0.0681 0.0774 0.0666 0.1480 0.1761 0.2101 0.1601 0.3155 0.3426 0.3953 0.2813 0.7294 0.6760 0.6218 0.4492 0.6566 0.8779 0.5532 1.6727 0.6433 0.5928 0.6717 1.2881 1.1695 1.1865 0.7280 2.2665 1.0728 0.9963 1.1543 1.4218 1.1835 1.5736 1.1927 1.7381 2.8678 0.9617 1.4472 0.9400 1.4541 1.3560 1.2631 1.3451 1.2969 1.4285 2.0080 1.8566 4.3979 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