Gaussian 09 GINC-KIMIK2023 CBGUSER 000192599 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30731.inp" -scrdir="/scratch/" chk=000192599.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192599 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 16 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 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 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 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 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 13 7 9 8 27 28 6 7 11 5 8 14 15 10 12 9 16 17 10 13 18 19 20 21 12 22 23 24 25 26 1.3812 1.4826 1.4922 1.015 1.0155 1.4995 1.4223 1.3811 1.5028 1.5475 1.1069 1.1138 1.4121 1.4009 1.5441 1.1052 1.105 1.385 1.5363 1.1236 1.0994 1.0993 1.0851 1.4085 1.0876 1.0868 1.094 1.094 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 27 6 6 7 5 5 5 8 8 14 4 4 10 3 3 3 9 9 16 1 1 3 2 2 2 4 4 13 1 1 1 6 6 19 5 5 7 3 3 12 5 5 11 8 8 8 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 27 28 28 7 11 11 8 14 15 14 15 15 10 12 12 9 16 17 16 17 17 3 10 10 4 13 18 13 18 18 6 19 20 19 20 20 7 21 21 12 22 22 11 23 23 24 25 26 25 26 26 107.4606 111.4914 110.8541 106.9808 108.76 132.1048 119.1351 111.5338 111.1629 109.9197 110.2996 108.7268 104.9681 119.0241 120.2305 120.7453 103.0001 111.7184 111.7516 111.8879 111.9097 106.6888 112.9166 123.7535 123.3299 107.9825 112.9058 106.8206 111.2678 108.7462 108.951 107.8626 104.4324 104.434 113.9364 113.9504 111.2371 116.6886 121.7382 121.5728 118.7279 121.1701 120.102 121.3729 119.7511 118.8759 111.7703 112.3195 110.7028 107.8703 107.0843 106.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 27 27 27 28 28 28 7 7 7 11 11 11 6 6 11 11 6 6 7 7 8 8 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 12 12 4 4 10 10 3 3 3 16 16 16 17 17 17 1 1 3 3 2 2 2 4 4 4 18 18 18 3 3 22 22 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 7 7 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 3 10 6 19 20 4 13 18 4 13 18 9 16 17 9 16 17 1 10 1 10 12 22 12 22 10 12 10 12 10 12 2 13 18 2 13 18 2 13 18 7 21 7 21 11 23 11 23 1 19 20 1 19 20 1 19 20 5 21 5 21 24 25 26 24 25 26 24 25 26 5 23 5 23 -0.139 179.8477 0.1174 -121.4231 121.6751 -63.5275 59.9184 179.6578 177.4031 -59.151 60.5883 -0.0242 120.2271 -120.3179 -179.9162 -59.665 59.79 0.1043 -179.8824 -179.9873 0.0259 179.9646 -0.0261 0.0816 -179.9091 75.8251 -104.271 -160.623 19.2809 -44.8457 135.0582 -166.1059 69.4605 -50.5471 69.854 -54.5795 -174.5871 -44.7394 -169.173 70.8194 179.8621 0.081 -0.0413 -179.8224 -179.7511 0.1598 0.1512 -179.9379 -0.0553 115.3841 -115.5047 -120.19 -4.7506 124.3606 120.1298 -124.4308 4.6804 179.9683 -0.2502 -0.0464 179.735 61.5124 -59.8965 -179.2055 -176.879 61.7121 -57.5969 -56.9927 -178.4016 62.2893 -0.1698 179.9185 179.821 -0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5481 LenP2D= 18767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.56D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00322 0.00374 0.00474 0.00597 0.01393 0.01534 0.01554 0.02003 0.02016 0.02039 0.02118 0.02159 0.02197 0.02381 0.03750 0.03969 0.04196 0.04349 0.04820 0.05288 0.05430 0.05487 0.05614 0.05952 0.06027 0.08142 0.08943 0.09535 0.11484 0.11615 0.13145 0.15516 0.15798 0.16000 0.16000 0.16003 0.16061 0.16104 0.16293 0.16837 0.19157 0.21902 0.22427 0.22900 0.23613 0.24596 0.25064 0.26236 0.27468 0.28414 0.28918 0.31001 0.31313 0.31683 0.32050 0.32393 0.32925 0.33125 0.33172 0.33752 0.33760 0.33974 0.34335 0.34494 0.35126 0.35203 0.35359 0.36102 0.38848 0.41343 0.42814 0.44147 0.44993 0.45330 0.46207 0.47528 0.49588 RFO step: Lambda=-3.27894567D-07. 1 2 3 0.00270813 0.00000424 0.00000000 0.00000288 0.00000041 0.00000041 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 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 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 2.65663 2.84570 2.80914 1.94393 1.94140 2.87995 2.67151 2.65448 2.87503 2.94317 2.09629 2.09002 2.68774 2.68436 2.95367 2.08849 2.08858 2.65329 2.93055 2.09405 2.08417 2.08411 2.06894 2.68179 2.07115 2.07132 2.09062 2.09403 2.08853 1.87062 1.96219 1.97326 1.92853 1.90681 2.29809 2.07826 1.98957 1.91887 1.93101 1.89110 1.85814 1.87045 2.08614 2.11313 2.08382 1.79416 1.95154 1.95198 1.94555 1.94611 1.87564 1.97654 2.16319 2.14343 1.88321 1.98764 1.86191 1.95555 1.87610 1.89411 1.87661 1.86205 1.86237 1.97126 1.97218 1.91238 2.06295 2.11399 2.10619 2.07956 2.10654 2.09708 2.11834 2.07763 2.08721 1.92995 1.92527 1.94811 1.88509 1.88866 1.88487 -0.00495 3.13001 0.00756 -2.11177 2.12815 -1.06842 1.11422 -3.07987 3.01616 -1.08438 1.00471 0.00441 2.09332 -2.08538 -3.12899 -1.04009 1.06440 0.00017 -3.13487 3.13477 -0.00027 3.13520 -0.00333 0.00245 -3.13608 1.28333 -1.84396 -2.87267 0.28323 -0.81006 2.34583 -2.98376 1.09779 -0.98167 1.15700 -1.04464 -3.12411 -0.84982 -3.05146 1.15226 -3.12345 0.02888 0.00408 -3.12677 3.12530 -0.01892 -0.00201 3.13696 -0.00717 2.04236 -2.05762 -2.10023 -0.05070 2.13251 2.08668 -2.14697 0.03623 -3.13737 -0.00646 -0.00303 3.12788 1.00512 -1.07897 3.10864 -3.13450 1.06459 -1.03098 -1.06567 3.13342 1.03785 -0.00132 -3.14027 3.13722 -0.00172 -0.00015 -0.00001 -0.00010 0.00001 0.00000 -0.00002 0.00015 -0.00005 0.00003 -0.00003 0.00001 0.00003 0.00007 -0.00007 -0.00004 0.00003 0.00004 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00012 0.00003 0.00001 0.00003 0.00001 0.00007 0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00006 0.00000 -0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00048 -0.00019 -0.00016 -0.00021 0.00038 0.00017 0.00006 0.00008 -0.00003 0.00017 0.00020 0.00010 0.00002 0.00001 0.00003 0.00006 0.00006 -0.00002 -0.00002 -0.00005 -0.00009 0.00015 0.00002 -0.00001 -0.00004 -0.00007 0.00009 0.00017 0.00073 0.00079 0.00073 -0.00008 0.00017 -0.00009 -0.00001 0.00033 0.00009 0.00007 0.00015 -0.00067 0.00014 -0.00023 0.00009 0.00018 -0.00002 -0.00012 0.00017 0.00019 -0.00036 -0.00013 0.00003 0.00010 0.00053 0.00008 0.00011 -0.00046 0.00002 -0.00025 -0.00015 0.00001 -0.00002 0.00001 0.00013 0.00001 -0.00012 0.00023 -0.00011 0.00000 -0.00004 0.00004 0.00002 -0.00009 0.00008 0.00005 0.00036 -0.00009 0.00009 -0.00019 -0.00023 -0.00059 -0.00055 0.00100 0.00106 0.00106 0.00121 0.00107 0.00088 -0.00104 -0.00118 -0.00137 0.00068 0.00097 0.00041 0.00033 0.00063 0.00006 -0.00008 -0.00012 0.00022 0.00018 0.00022 0.00017 -0.00015 -0.00020 -0.00143 -0.00163 -0.00110 -0.00130 -0.00167 -0.00188 0.00208 0.00191 0.00248 0.00161 0.00144 0.00201 0.00229 0.00212 0.00269 -0.00030 -0.00057 -0.00010 -0.00037 0.00033 0.00043 0.00012 0.00023 -0.00101 -0.00108 -0.00096 -0.00117 -0.00124 -0.00112 -0.00095 -0.00102 -0.00090 -0.00009 0.00018 -0.00005 0.00022 0.00151 0.00114 0.00124 0.00191 0.00154 0.00165 0.00149 0.00112 0.00123 0.00001 -0.00010 0.00006 -0.00005 -0.00024 -0.00003 -0.00050 -0.00009 -0.00014 0.00002 0.00009 -0.00021 -0.00002 -0.00008 0.00005 0.00005 -0.00004 -0.00021 -0.00025 0.00008 0.00011 -0.00010 0.00024 -0.00006 0.00006 0.00000 0.00008 0.00011 0.00004 0.00001 0.00008 0.00004 0.00014 0.00010 0.00035 0.00014 0.00037 -0.00004 0.00013 -0.00009 0.00011 -0.00036 -0.00022 0.00032 0.00004 0.00014 -0.00010 0.00011 -0.00001 0.00002 0.00036 0.00007 -0.00016 -0.00002 -0.00025 -0.00008 0.00004 0.00004 0.00023 0.00006 -0.00001 -0.00019 -0.00001 -0.00008 -0.00003 0.00015 0.00014 -0.00027 0.00007 -0.00004 0.00001 -0.00008 0.00007 0.00005 0.00005 -0.00011 0.00000 0.00003 -0.00003 0.00037 -0.00020 -0.00007 -0.00001 -0.00016 0.00007 -0.00128 -0.00113 0.00231 0.00255 0.00245 -0.00021 -0.00023 -0.00030 -0.00111 -0.00113 -0.00120 0.00169 0.00169 0.00166 0.00115 0.00115 0.00113 -0.00032 -0.00047 0.00014 -0.00001 0.00050 0.00054 -0.00008 -0.00005 -0.00297 -0.00331 -0.00275 -0.00309 -0.00293 -0.00327 -0.00022 -0.00034 -0.00012 -0.00007 -0.00019 0.00003 -0.00040 -0.00052 -0.00030 -0.00020 -0.00021 0.00013 0.00013 0.00011 0.00016 -0.00023 -0.00018 -0.00239 -0.00238 -0.00259 -0.00275 -0.00274 -0.00295 -0.00230 -0.00229 -0.00250 -0.00018 -0.00018 -0.00002 -0.00001 0.00054 0.00045 0.00054 0.00075 0.00066 0.00075 0.00057 0.00047 0.00057 0.00021 0.00015 0.00017 0.00011 -0.00029 -0.00008 -0.00098 -0.00029 -0.00029 -0.00019 0.00048 -0.00004 0.00004 -0.00001 0.00002 0.00023 0.00016 -0.00011 -0.00023 0.00010 0.00014 -0.00005 0.00029 -0.00008 0.00004 -0.00005 -0.00002 0.00025 0.00006 0.00000 0.00004 -0.00004 0.00023 0.00026 0.00108 0.00092 0.00110 -0.00012 0.00031 -0.00018 0.00009 -0.00002 -0.00013 0.00038 0.00019 -0.00054 0.00005 -0.00012 0.00008 0.00020 0.00034 -0.00004 0.00001 0.00017 -0.00062 -0.00021 0.00007 0.00014 0.00076 0.00014 0.00011 -0.00065 0.00000 -0.00034 -0.00017 0.00016 0.00012 -0.00025 0.00019 -0.00003 -0.00011 0.00016 -0.00005 0.00005 0.00002 -0.00006 0.00002 -0.00006 0.00004 0.00041 0.00016 -0.00015 0.00008 -0.00035 -0.00016 -0.00187 -0.00168 0.00331 0.00361 0.00351 0.00100 0.00084 0.00058 -0.00214 -0.00231 -0.00257 0.00237 0.00266 0.00207 0.00148 0.00177 0.00118 -0.00040 -0.00059 0.00036 0.00017 0.00072 0.00071 -0.00024 -0.00025 -0.00439 -0.00494 -0.00385 -0.00439 -0.00460 -0.00515 0.00186 0.00157 0.00236 0.00154 0.00125 0.00204 0.00189 0.00159 0.00239 -0.00051 -0.00078 0.00003 -0.00024 0.00044 0.00060 -0.00011 0.00005 -0.00340 -0.00346 -0.00355 -0.00392 -0.00398 -0.00407 -0.00325 -0.00331 -0.00340 -0.00027 0.00000 -0.00006 0.00021 0.00205 0.00159 0.00179 0.00267 0.00220 0.00240 0.00206 0.00159 0.00179 0.00021 0.00005 0.00022 0.00007 2.65635 2.84562 2.80817 1.94364 1.94110 2.87976 2.67198 2.65443 2.87507 2.94317 2.09631 2.09024 2.68790 2.68425 2.95345 2.08859 2.08872 2.65325 2.93084 2.09397 2.08421 2.08406 2.06892 2.68204 2.07121 2.07132 2.09066 2.09400 2.08876 1.87088 1.96327 1.97418 1.92963 1.90669 2.29839 2.07808 1.98966 1.91885 1.93088 1.89149 1.85833 1.86991 2.08619 2.11301 2.08390 1.79436 1.95187 1.95194 1.94556 1.94627 1.87502 1.97633 2.16326 2.14357 1.88398 1.98778 1.86202 1.95490 1.87610 1.89378 1.87644 1.86222 1.86249 1.97101 1.97237 1.91235 2.06284 2.11415 2.10614 2.07961 2.10655 2.09702 2.11836 2.07756 2.08726 1.93036 1.92543 1.94795 1.88517 1.88831 1.88471 -0.00682 3.12833 0.01087 -2.10815 2.13166 -1.06742 1.11506 -3.07929 3.01402 -1.08669 1.00214 0.00678 2.09598 -2.08331 -3.12751 -1.03831 1.06559 -0.00023 -3.13546 3.13513 -0.00011 3.13592 -0.00262 0.00221 -3.13633 1.27894 -1.84890 -2.87651 0.27884 -0.81467 2.34068 -2.98190 1.09936 -0.97931 1.15854 -1.04339 -3.12206 -0.84794 -3.04986 1.15465 -3.12395 0.02811 0.00412 -3.12701 3.12574 -0.01832 -0.00211 3.13701 -0.01057 2.03890 -2.06117 -2.10415 -0.05467 2.12844 2.08343 -2.15028 0.03283 -3.13764 -0.00646 -0.00309 3.12809 1.00717 -1.07739 3.11043 -3.13183 1.06679 -1.02858 -1.06361 3.13502 1.03964 -0.00111 -3.14022 3.13745 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000030 0.009840 0.002708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.922772e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 13 7 9 8 27 28 6 7 11 5 8 14 15 10 12 9 16 17 10 13 18 19 20 21 12 22 23 24 25 26 1.4058 1.5059 1.4865 1.0287 1.0273 1.524 1.4137 1.4047 1.5214 1.5575 1.1093 1.106 1.4223 1.4205 1.563 1.1052 1.1052 1.4041 1.5508 1.1081 1.1029 1.1029 1.0948 1.4191 1.096 1.0961 1.1063 1.1081 1.1052 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 8 8 27 6 6 7 5 5 5 8 8 14 4 4 10 3 3 3 9 9 16 1 1 3 2 2 2 4 4 13 1 1 1 6 6 19 5 5 7 3 3 12 5 5 11 8 8 8 24 24 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 27 28 28 7 11 11 8 14 15 14 15 15 10 12 12 9 16 17 16 17 17 3 10 10 4 13 18 13 18 18 6 19 20 19 20 20 7 21 21 12 22 22 11 23 23 24 25 26 25 26 26 107.1786 112.4252 113.0593 110.4967 109.2524 131.6707 119.0753 113.9938 109.9431 110.6387 108.3523 106.4637 107.1687 119.5273 121.0737 119.394 102.7975 111.8148 111.8403 111.4717 111.5037 107.4662 113.2475 123.9417 122.8096 107.9002 113.8833 106.6796 112.0449 107.4928 108.5247 107.522 106.6877 106.7059 112.9449 112.9974 109.5712 118.1985 121.1228 120.6758 119.1501 120.6957 120.1539 121.372 119.0393 119.5886 110.5777 110.3101 111.6184 108.0074 108.2123 107.9953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 7 7 7 27 27 27 28 28 28 7 7 7 11 11 11 6 6 11 11 6 6 7 7 8 8 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 12 12 4 4 10 10 3 3 3 16 16 16 17 17 17 1 1 3 3 2 2 2 4 4 4 18 18 18 3 3 22 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 7 7 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 3 10 6 19 20 4 13 18 4 13 18 9 16 17 9 16 17 1 10 1 10 12 22 12 22 10 12 10 12 10 12 2 13 18 2 13 18 2 13 18 7 21 7 21 11 23 11 23 1 19 20 1 19 20 1 19 20 5 21 5 21 24 25 26 24 25 26 24 25 26 5 23 5 -0.2835 179.3363 0.4332 -120.9954 121.934 -61.2161 63.8403 -176.4636 172.8132 -62.1304 57.5658 0.2527 119.9384 -119.4833 -179.2781 -59.5925 60.9858 0.01 -179.6148 179.609 -0.0157 179.6336 -0.191 0.1403 -179.6843 73.5293 -105.6513 -164.5916 16.2278 -46.4133 134.4061 -170.9567 62.8988 -56.2458 66.291 -59.8535 -178.9981 -48.6912 -174.8357 66.0197 -178.9605 1.6549 0.234 -179.1506 179.0667 -1.084 -0.1149 179.7343 -0.411 117.0185 -117.8931 -120.3343 -2.9048 122.1836 119.5581 -123.0125 2.076 -179.7578 -0.3703 -0.1734 179.2141 57.5891 -61.8206 178.112 -179.5937 60.9966 -59.0709 -61.0584 179.5319 59.4645 -0.0759 -179.9243 179.7497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723699 0.000000 2.336741 6.482593 0.000000 4.949313 2.459117 4.304356 0.000000 3.684251 3.791180 2.801683 1.502780 0.000000 2.446793 7.897400 1.499472 5.776218 4.275778 0.000000 1.381169 5.749478 1.422282 3.761111 2.381006 2.375511 0.000000 5.501108 1.492233 5.085250 1.547476 2.521942 6.492498 4.446991 0.000000 1.482569 7.992145 2.382120 6.069784 4.658093 1.544140 2.309642 6.675292 0.000000 2.439570 4.421849 2.470984 2.512315 1.412143 3.707539 1.384985 3.212688 3.649666 0.000000 3.615672 6.076387 1.381091 3.822509 2.449667 2.633035 2.417234 4.691257 3.753077 2.856112 0.000000 4.126059 4.787031 2.400269 2.518082 1.400893 3.859557 2.750568 3.478909 4.692578 2.445264 1.408504 0.000000 6.101119 2.524170 5.254046 2.545482 3.107319 6.622332 4.964646 1.536274 7.051943 4.005207 4.627540 3.507363 0.000000 5.804560 2.792839 4.807145 1.106940 2.164433 6.303359 4.529788 2.192841 6.799625 3.419164 4.038588 2.640479 2.756535 0.000000 5.064907 2.568471 4.804680 1.113769 2.153911 6.209237 4.042654 2.177582 6.305408 2.716466 4.519372 3.324341 3.491653 1.761435 0.000000 3.211019 8.603209 2.167085 6.341375 4.859053 1.105164 3.139617 7.235510 2.208646 4.405942 3.012548 4.300714 7.392132 6.749981 6.715161 0.000000 3.210696 8.348882 2.167376 6.344702 4.861052 1.105007 3.140416 6.888845 2.208799 4.407726 3.013646 4.301807 6.793885 6.842497 6.911146 1.773085 0.000000 4.896856 2.111755 4.903944 2.185093 2.692266 6.188172 4.049426 1.123566 6.146318 2.865138 4.809402 3.816624 2.177998 3.108886 2.577326 7.030339 6.575120 0.000000 2.054058 8.668153 3.133738 6.685284 5.314773 2.229475 3.007554 7.424835 1.099393 4.264423 4.459140 5.387325 7.931084 7.393849 6.777884 2.403747 2.999624 6.910140 0.000000 2.054024 8.410925 3.134692 6.689631 5.317711 2.229584 3.009260 7.080474 1.099315 4.267292 4.460754 5.389236 7.364323 7.481504 6.977666 2.999247 2.404247 6.436253 1.814585 0.000000 2.729743 4.165958 3.455761 2.740148 2.187194 4.531441 2.160894 3.201881 4.148020 1.085130 3.941165 3.436396 4.288256 3.782464 2.601099 5.246448 5.249640 2.624409 4.657470 4.662076 0.000000 4.491066 6.904459 2.155229 4.686138 3.430237 2.954974 3.416473 5.535126 4.336047 3.943534 1.087555 2.168688 5.256416 4.714133 5.438664 3.088531 3.090021 5.747055 4.997560 4.999242 5.028626 0.000000 5.212388 4.798504 3.379735 2.720056 2.157439 4.769587 3.837326 3.633677 5.727242 3.426403 2.154846 1.086768 3.400520 2.400745 3.618756 5.110261 5.111124 4.239645 6.411551 6.413291 4.333065 2.478798 0.000000 6.701540 2.820297 6.039378 3.507757 4.065814 7.320657 5.688104 2.191721 7.659213 4.769215 5.516721 4.506872 1.093994 3.787335 4.340600 8.169305 7.396087 2.511381 8.586533 7.837634 4.921997 6.126041 4.437058 0.000000 6.879614 2.816382 5.766367 2.834792 3.559204 7.177304 5.645550 2.198539 7.765579 4.693937 4.914074 3.704992 1.094015 2.596972 3.787600 7.841885 7.350851 3.109731 8.613861 8.159813 5.063747 5.393279 3.270863 1.768679 0.000000 5.476952 3.470730 4.424730 2.779711 2.769534 5.728003 4.324917 2.181618 6.267757 3.619194 3.790352 2.879959 1.098323 3.058092 3.831454 6.517226 5.804690 2.531991 7.200766 6.548275 4.120889 4.364995 2.886587 1.763269 1.760265 0.000000 7.398654 1.014995 6.905948 2.702453 4.146582 8.371000 6.319497 2.089680 8.608065 5.008421 6.319590 4.951022 2.759775 2.615858 2.859958 8.999677 8.822512 2.978713 9.270196 9.095403 4.885199 7.049326 4.747137 3.148260 2.639891 3.758151 0.000000 7.263519 1.015463 7.128941 3.360547 4.565841 8.496808 6.369224 2.082495 8.535278 5.088788 6.769698 5.535917 2.745283 3.724438 3.525221 9.277179 8.866699 2.408781 9.264566 8.844769 4.768426 7.586053 5.553069 2.628389 3.120557 3.750839 1.631995 0.000000 1.9406509 0.4017811 0.3642280 -9.91176 -9.90308 -9.90265 -9.89813 -9.88954 -9.88661 -9.88516 -9.87255 -0.97702 -0.80297 -0.77714 -0.72813 -0.69455 -0.66750 -0.65250 -0.61210 -0.56995 -0.54246 -0.52585 -0.50603 -0.45311 -0.44195 -0.43888 -0.42217 -0.41562 -0.39521 -0.38830 -0.37467 -0.35835 -0.35554 -0.35055 -0.33535 -0.33336 -0.32156 -0.31309 -0.30106 -0.29681 -0.28837 -0.27779 -0.26245 -0.21247 -0.17701 -0.17194 -0.02995 -0.01208 0.05215 0.07294 0.08299 0.09588 0.10071 0.11225 0.11627 0.12319 0.12756 0.14603 0.14912 0.15466 0.15768 0.16403 0.16926 0.17681 0.18116 0.18931 0.20361 0.20904 0.21329 0.22067 0.22686 0.23877 0.24440 0.25492 0.25694 0.28210 0.28424 0.29134 0.29763 0.30917 0.31797 0.32061 0.33466 0.34671 0.35241 0.36535 0.37085 0.37512 0.40164 0.40457 0.40834 0.42089 0.43012 0.43475 0.44472 0.45038 0.45943 0.46324 0.47573 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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 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 1 O 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 1.13234 0.85933 0.94904 0.89521 0.97794 1.16023 1.29333 0.17425 0.37025 0.45150 1.15941 0.83100 0.84564 0.77997 0.91449 1.12567 1.01773 0.16836 0.42769 0.25623 1.17429 0.81397 0.75096 0.38884 0.88637 0.91565 0.82717 -0.07509 -0.08167 0.20725 1.17425 0.81411 0.72218 0.69198 0.87116 0.93606 0.87804 0.11191 0.23382 0.14047 1.17439 0.81396 0.75749 0.37633 0.90429 0.91837 0.76793 -0.15590 -0.28266 0.16489 1.17421 0.81420 0.72321 0.64544 0.89246 0.87529 0.93367 0.12301 0.12002 0.23962 1.17442 0.81377 0.77687 0.31690 0.89217 0.85436 0.81002 -0.05769 0.02368 0.17629 1.17443 0.81417 0.73436 0.55008 0.80372 0.87987 0.87719 0.04297 0.15763 0.10804 1.17443 0.81409 0.75055 0.61937 0.75980 0.85089 0.97398 0.07876 0.08957 0.21188 1.17426 0.81403 0.74347 0.54295 0.90298 0.94226 0.81941 0.13818 0.21960 0.24913 1.17434 0.81403 0.74926 0.53423 0.91846 0.93752 0.77999 0.07732 0.17032 0.22794 1.17432 0.81406 0.74688 0.54061 0.91340 0.92178 0.80487 0.15378 0.13813 0.26748 1.17424 0.81429 0.72788 0.67224 0.92732 0.88682 0.90753 0.25658 0.15249 0.19592 0.51451 0.28609 0.50705 0.25802 0.51131 0.24928 0.51143 0.25001 0.51315 0.25220 0.51786 0.25323 0.51796 0.25369 0.51549 0.21513 0.52026 0.24035 0.52098 0.24117 0.51588 0.26943 0.51463 0.28140 0.51238 0.24494 0.51157 0.23934 0.51237 0.23051 0.8415 2.5290 1.0154 2.8522 -61.0048 -81.1350 -78.6823 -1.7362 -1.2165 -2.1570 12.6026 -7.5276 -5.0750 -1.7362 -1.2165 -2.1570 35.5724 8.0040 -5.6683 16.2515 20.9788 16.3050 6.6482 -6.4337 -5.6687 11.9977 -2794.0312 -600.9926 -291.7127 -91.2216 -64.7347 -5.1922 10.9189 -8.0914 21.2916 -697.4294 -551.7581 -152.0732 -42.3347 -16.3302 0.2760 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865745 0.000000 2.354527 6.580157 0.000000 5.022894 2.461437 4.364198 0.000000 3.747141 3.840469 2.842901 1.521401 0.000000 2.475472 8.028962 1.524003 5.862487 4.344279 0.000000 1.405831 5.866719 1.413701 3.820958 2.425196 2.396233 0.000000 5.596694 1.486535 5.185288 1.557459 2.582133 6.618379 4.537012 0.000000 1.505878 8.149703 2.412650 6.164491 4.738900 1.563016 2.344046 6.800898 0.000000 2.480318 4.519074 2.474066 2.543710 1.422293 3.744951 1.404063 3.273004 3.703909 0.000000 3.657323 6.145426 1.404688 3.872205 2.476025 2.672505 2.429350 4.791500 3.805991 2.857508 0.000000 4.184076 4.840112 2.434981 2.561914 1.420501 3.914192 2.782957 3.574759 4.762923 2.454381 1.419142 0.000000 6.082449 2.545862 5.277829 2.577531 3.128138 6.656819 4.953994 1.550780 7.065927 3.975003 4.688986 3.590579 0.000000 5.878774 2.738363 4.858107 1.109309 2.167149 6.380168 4.583620 2.178121 6.890645 3.445438 4.069972 2.657773 2.801549 0.000000 5.156043 2.562000 4.871800 1.105990 2.173490 6.306781 4.118695 2.150640 6.415420 2.767696 4.569863 3.362550 3.499271 1.782723 0.000000 3.236145 8.722822 2.189934 6.426322 4.921694 1.105183 3.156721 7.357357 2.220150 4.437534 3.048406 4.349117 7.443586 6.833174 6.811123 0.000000 3.231128 8.475786 2.190288 6.424926 4.925771 1.105230 3.154013 7.014732 2.220589 4.438411 3.056278 4.356497 6.820852 6.906181 6.999733 1.782189 0.000000 5.032717 2.093637 5.062688 2.165906 2.777153 6.379804 4.186568 1.108123 6.327327 2.954432 4.969548 3.956191 2.173662 3.076941 2.487641 7.206418 6.782900 0.000000 2.106627 8.850449 3.169065 6.804367 5.413715 2.236843 3.064175 7.569060 1.102896 4.345258 4.513019 5.465824 7.968119 7.514512 6.919550 2.398113 2.996305 7.096541 0.000000 2.106844 8.616376 3.175956 6.814427 5.428137 2.237469 3.070801 7.244421 1.102864 4.356985 4.525413 5.480908 7.394063 7.592756 7.118816 2.992190 2.399350 6.672855 1.802106 0.000000 2.756747 4.280024 3.461410 2.765329 2.198024 4.568052 2.176825 3.242516 4.194629 1.094835 3.952119 3.455595 4.237999 3.813810 2.648836 5.277105 5.280723 2.659523 4.736083 4.751266 0.000000 4.532376 6.975693 2.178575 4.746706 3.465195 2.983851 3.431087 5.650575 4.381857 3.953451 1.096006 2.185821 5.351597 4.754877 5.496947 3.114777 3.127905 5.926118 5.036336 5.049702 5.048083 0.000000 5.279838 4.826113 3.427234 2.759518 2.175044 4.835070 3.879034 3.730687 5.807748 3.443084 2.179796 1.096094 3.540358 2.405972 3.644468 5.169972 5.180114 4.373261 6.497369 6.514513 4.358859 2.510915 0.000000 6.738104 2.805403 6.134102 3.538143 4.128692 7.430789 5.737811 2.198830 7.739973 4.788018 5.648283 4.642148 1.106308 3.813048 4.330653 8.290581 7.510201 2.524936 8.682210 7.942708 4.904174 6.295319 4.614956 0.000000 6.823491 2.833928 5.710955 2.838912 3.515672 7.132043 5.582813 2.196767 7.722808 4.627293 4.872836 3.684296 1.108115 2.609012 3.799679 7.814650 7.286760 3.098429 8.599819 8.128474 5.007925 5.375472 3.297864 1.791591 0.000000 5.391275 3.499648 4.442658 2.842425 2.809696 5.742995 4.268356 2.211172 6.228616 3.543654 3.898830 3.035782 1.105201 3.169447 3.854083 6.567694 5.812155 2.529603 7.186196 6.505289 4.004615 4.529858 3.148738 1.791553 1.790557 0.000000 7.517752 1.028681 6.967218 2.702237 4.168742 8.463562 6.408459 2.105863 8.734768 5.082885 6.344859 4.962371 2.830222 2.545539 2.866659 9.079787 8.907267 2.978708 9.422760 9.266741 4.988113 7.071481 4.726685 3.182797 2.702737 3.838856 0.000000 7.416520 1.027342 7.269885 3.387559 4.650973 8.670980 6.509453 2.112240 8.717753 5.199708 6.898721 5.649174 2.825837 3.711223 3.506670 9.438215 9.047607 2.411381 9.462934 9.081003 4.871845 7.727934 5.655373 2.668009 3.216180 3.823826 1.689291 0.000000 1.9165683 0.3892489 0.3554106 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5463 LenP2D= 18664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.129528412791 -557.210280360006 -0.080751947214 -557.367900299707 -0.157619939701 -557.371595215710 -0.003694916003 -557.383003421267 -0.011408205557 -557.383699534495 -0.000696113228 -557.383712214238 -0.000012679742 -557.383717448110 -0.000005233872 -557.383696502950 0.000020945160 -557.383696633522 -0.000000130572 -557.383696697630 -0.000000064108 -557.383696788505 -0.000000090875 -557.383696796515 -0.000000008010 -557.383696796589 -0.000000000074 -557.383696796611 -0.000000000022 -557.383696796632 -0.000000000020 -557.383696797 16 5.550594859628e+02 -2.847205873379e+03 9.599852830337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31075818e-01 9.94987124e-01 3.99482633e-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 8 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 -0.002299744 -0.012697204 0.001161790 0.008495412 -0.004888170 0.002432017 -0.002314497 -0.016198104 0.001759680 -0.003374873 -0.009239853 -0.006286090 -0.006424310 -0.002013339 -0.006462293 0.011551928 0.008710164 0.001306409 0.004324387 0.010184097 0.000489267 -0.006116233 -0.007934249 -0.002033937 0.006406388 -0.008656404 0.002581085 -0.003985061 0.002400070 -0.000779883 -0.002656660 0.009769997 -0.001492679 0.000858277 0.007816402 -0.001016523 0.008338089 0.001054027 0.004977984 -0.001137556 0.002833562 0.002767796 -0.001138320 0.000918901 0.005882843 0.000913738 -0.000503728 -0.000246636 0.000667266 -0.000307288 0.000802132 -0.003984982 0.006386797 -0.006663768 0.006168058 0.001951072 0.001370874 0.006311582 0.001852342 0.001049661 -0.001961885 -0.005677461 -0.000260560 0.002191299 0.005367267 -0.000297906 -0.004895159 0.003492706 -0.002159383 -0.004743701 -0.002788892 0.006259658 -0.005352940 0.004051080 -0.006561406 0.004778009 0.002013524 0.001835909 -0.004685503 0.008956923 -0.011488660 -0.005933009 -0.006854239 0.011072619 0.016198104 0.005555800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.389756752190 -557.389779872968 -0.000023120778 -557.389779719174 0.000000153794 -557.389780028200 -0.000000309027 -557.389780043742 -0.000000015542 -557.389780050693 -0.000000006951 -557.389780050785 -0.000000000092 -557.389780050793 -0.000000000008 -557.389780050797 -0.000000000003 -557.389780051 9 5.545299433710e+02 -2.829957061221e+03 9.517107065701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.782657 -13.965557 -9.953921 -9.950769 -9.924047 -9.914689 -9.908537 -9.907646 -9.903443 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-0.06175 -0.00045 1 O 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 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 1 O 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 1.13240 0.85928 0.95175 0.90600 0.96569 1.15030 1.29126 0.18847 0.37669 0.45500 1.15937 0.83110 0.83809 0.77269 0.91208 1.11774 1.03222 0.17684 0.41409 0.29200 1.17433 0.81399 0.74965 0.41381 0.87776 0.91048 0.82223 -0.06902 -0.08412 0.20486 1.17427 0.81412 0.72261 0.69115 0.86124 0.93661 0.87728 0.10753 0.23596 0.14401 1.17443 0.81400 0.75642 0.40116 0.89622 0.90732 0.76548 -0.14978 -0.28252 0.16359 1.17425 0.81420 0.72302 0.65451 0.88203 0.86976 0.93073 0.12770 0.12239 0.23759 1.17445 0.81379 0.77456 0.33885 0.88467 0.84922 0.80648 -0.05756 0.01698 0.18004 1.17443 0.81419 0.73450 0.54392 0.79555 0.89229 0.87187 0.03289 0.16808 0.09944 1.17446 0.81412 0.74864 0.63013 0.75669 0.83980 0.97005 0.08162 0.09115 0.20225 1.17430 0.81405 0.74301 0.56215 0.89361 0.93611 0.81380 0.13307 0.21291 0.24917 1.17438 0.81406 0.74904 0.54788 0.90883 0.92772 0.77820 0.07548 0.16882 0.23010 1.17436 0.81408 0.74705 0.55509 0.90723 0.91210 0.79978 0.14877 0.13335 0.26816 1.17428 0.81431 0.72686 0.68155 0.92168 0.88090 0.89692 0.25331 0.15468 0.18721 0.51357 0.29596 0.50950 0.25306 0.51130 0.24989 0.51136 0.25062 0.51912 0.25251 0.51621 0.25867 0.51626 0.25909 0.51180 0.23077 0.51622 0.25034 0.51658 0.25321 0.51119 0.28144 0.50951 0.29497 0.50927 0.25474 0.50313 0.24333 0.50392 0.23223 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 O 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 -0.276834 -0.546217 0.186028 -0.564769 0.553685 -0.536179 0.218530 -0.127157 -0.308917 -0.532169 -0.374518 -0.459983 -0.691710 0.190462 0.237438 0.238803 0.238013 0.228375 0.225122 0.224649 0.257426 0.233437 0.230204 0.207372 0.195517 0.235989 0.253548 0.263854 0.00000 3.03933364e-01 9.31778129e-01 3.64020585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7725 2.3683 0.9252 2.6574 -59.9695 -80.6413 -79.3940 -0.5358 -1.1243 -2.4346 13.3654 -7.3064 -6.0591 -0.5358 -1.1243 -2.4346 37.8074 4.8885 -5.3522 12.7171 17.7324 17.6248 7.7048 -5.9852 -6.6103 13.5703 -2842.3124 -589.1043 -315.0670 -84.0504 -68.4250 -0.5605 16.2429 -11.4298 28.7324 -700.8550 -574.4694 -154.6448 -46.5822 -19.2214 -1.3761 0 -557.3897801 7.276E-9 6.882E-5 9.9368792,-5.4321113,-4.5047679,-0.398329,-0.8358553,-1.8100413 C01 [X(C11H15N1O1)] 0.3039334 0.9317781 0.3640206 @ -0.000086061 0.000165222 -0.000013075 0.000063125 0.000054744 0.000070632 0.000069015 0.000234878 -0.000043212 -0.000050376 0.000024155 0.000127587 0.000022457 0.000140436 -0.000011513 -0.000101988 -0.000154004 -0.000018145 0.000000551 -0.000283678 0.000040891 -0.000062422 -0.000153288 -0.000122496 -0.000018405 0.000004229 -0.000001286 0.000065753 -0.000028342 0.000020526 0.000127947 -0.000069320 0.000050944 -0.000138791 -0.000085294 -0.000038985 -0.000068177 -0.000022028 -0.000048374 0.000020585 0.000016839 -0.000015713 0.000004377 -0.000006884 -0.000049667 0.000049831 0.000046412 0.000013737 0.000022211 0.000040783 0.000012766 -0.000020021 0.000026506 -0.000007295 0.000014218 0.000016356 -0.000022304 0.000023366 -0.000009020 -0.000018574 -0.000011206 -0.000011964 0.000000612 -0.000008984 0.000031747 -0.000005042 -0.000004386 0.000014773 0.000002002 0.000016015 0.000013348 0.000054300 -0.000005338 0.000006995 0.000000106 0.000060344 0.000014463 0.000033763 -0.000003938 -0.000003600 -0.000018126 0.000020297 -0.000024461 0.000005943 162.12379999999996 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000192599 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31201.inp" -scrdir="/scratch/" chk=000192599-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 000192599 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 16 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 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 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 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 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| 0.000392 0.000099 0.031059 0.008673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.312059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.3266656736 160 372 160 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 28 28 28 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865744 0.000000 2.354527 6.580157 0.000000 5.022894 2.461438 4.364198 0.000000 3.747140 3.840470 2.842901 1.521402 0.000000 2.475471 8.028961 1.524003 5.862487 4.344278 0.000000 1.405830 5.866719 1.413702 3.820957 2.425195 2.396233 0.000000 5.596694 1.486535 5.185289 1.557460 2.582134 6.618378 4.537012 0.000000 1.505878 8.149702 2.412650 6.164491 4.738900 1.563016 2.344047 6.800898 0.000000 2.480317 4.519074 2.474066 2.543710 1.422293 3.744950 1.404062 3.273004 3.703909 0.000000 3.657323 6.145425 1.404688 3.872204 2.476024 2.672505 2.429350 4.791499 3.805991 2.857507 0.000000 4.184075 4.840112 2.434981 2.561913 1.420500 3.914191 2.782956 3.574759 4.762922 2.454381 1.419141 0.000000 6.082448 2.545862 5.277829 2.577530 3.128138 6.656818 4.953993 1.550780 7.065927 3.975003 4.688985 3.590579 0.000000 5.878773 2.738363 4.858107 1.109309 2.167149 6.380168 4.583620 2.178122 6.890644 3.445438 4.069972 2.657773 2.801549 0.000000 5.156043 2.562001 4.871800 1.105991 2.173491 6.306781 4.118695 2.150641 6.415419 2.767696 4.569863 3.362550 3.499271 1.782723 0.000000 3.236145 8.722822 2.189934 6.426322 4.921693 1.105183 3.156721 7.357357 2.220150 4.437534 3.048406 4.349117 7.443585 6.833175 6.811122 0.000000 3.231128 8.475786 2.190288 6.424926 4.925770 1.105230 3.154014 7.014732 2.220588 4.438411 3.056279 4.356497 6.820852 6.906181 6.999733 1.782188 0.000000 5.032717 2.093637 5.062688 2.165906 2.777154 6.379803 4.186568 1.108122 6.327327 2.954432 4.969547 3.956191 2.173662 3.076941 2.487641 7.206418 6.782900 0.000000 2.106628 8.850449 3.169065 6.804366 5.413715 2.236842 3.064175 7.569060 1.102897 4.345258 4.513019 5.465823 7.968118 7.514512 6.919550 2.398113 2.996304 7.096541 0.000000 2.106844 8.616376 3.175956 6.814427 5.428137 2.237469 3.070802 7.244421 1.102864 4.356985 4.525414 5.480907 7.394063 7.592756 7.118815 2.992190 2.399350 6.672854 1.802107 0.000000 2.756747 4.280024 3.461411 2.765329 2.198025 4.568051 2.176825 3.242516 4.194629 1.094835 3.952120 3.455595 4.237999 3.813810 2.648836 5.277105 5.280723 2.659524 4.736083 4.751266 0.000000 4.532376 6.975693 2.178575 4.746706 3.465195 2.983851 3.431087 5.650575 4.381857 3.953452 1.096006 2.185820 5.351597 4.754877 5.496947 3.114777 3.127906 5.926118 5.036336 5.049702 5.048084 0.000000 5.279838 4.826113 3.427234 2.759518 2.175044 4.835070 3.879034 3.730687 5.807749 3.443084 2.179797 1.096095 3.540358 2.405972 3.644469 5.169972 5.180115 4.373261 6.497369 6.514514 4.358860 2.510916 0.000000 6.738104 2.805403 6.134102 3.538143 4.128693 7.430788 5.737811 2.198830 7.739973 4.788018 5.648282 4.642148 1.106308 3.813048 4.330654 8.290581 7.510201 2.524936 8.682210 7.942708 4.904174 6.295319 4.614956 0.000000 6.823491 2.833928 5.710956 2.838912 3.515673 7.132042 5.582813 2.196767 7.722808 4.627293 4.872836 3.684297 1.108115 2.609012 3.799680 7.814650 7.286760 3.098429 8.599820 8.128475 5.007925 5.375472 3.297864 1.791591 0.000000 5.391274 3.499647 4.442658 2.842425 2.809696 5.742994 4.268356 2.211172 6.228615 3.543654 3.898829 3.035782 1.105201 3.169447 3.854084 6.567693 5.812155 2.529602 7.186196 6.505289 4.004615 4.529858 3.148738 1.791553 1.790558 0.000000 7.517752 1.028681 6.967219 2.702238 4.168743 8.463562 6.408459 2.105863 8.734767 5.082886 6.344858 4.962371 2.830222 2.545539 2.866660 9.079787 8.907267 2.978708 9.422760 9.266740 4.988113 7.071481 4.726685 3.182797 2.702737 3.838856 0.000000 7.416520 1.027342 7.269885 3.387560 4.650974 8.670979 6.509453 2.112241 8.717753 5.199708 6.898720 5.649175 2.825837 3.711223 3.506670 9.438215 9.047607 2.411381 9.462933 9.081003 4.871845 7.727934 5.655374 2.668009 3.216180 3.823826 1.689291 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,6,9,4,10,8,5,3,7,2,1/CRV:2.3,3.3,7.3,9.3,10.3,11.3/rA:28ONC3CC3CC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1s3;s2s4;s1s6;s5s7;s3;s5s11;s8;s4;s4;s6;s6;s8;s9;s9;s10;s11;s12;s13;s13;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9165684 0.3892489 0.3554106 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= 5886 NPrTT= 29721 LenC2= 5463 LenP2D= 18664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.150328871509 -557.226154372705 -0.075825501195 -557.375580011409 -0.149425638705 -557.378354975806 -0.002774964397 -557.388965666687 -0.010610690880 -557.389678531973 -0.000712865286 -557.389691735032 -0.000013203059 -557.389696729989 -0.000004994957 -557.389823300139 -0.000126570150 -557.389823453748 -0.000000153608 -557.389823492782 -0.000000039034 -557.389823581038 -0.000000088256 -557.389823589876 -0.000000008838 -557.389823589998 -0.000000000122 -557.389823590017 -0.000000000019 -557.389823590007 0.000000000010 -557.389823590 16 5.545295348038e+02 -2.829956330029e+03 9.517103059617e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.63D+02 9.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 6.60D+01 1.95D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 3.01D-01 5.88D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 1.36D-04 1.10D-03. 46 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 1.09D-08 9.10D-06. 4 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 5.91D-13 5.86D-08. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 4.74D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.391 -0.934 121.136 11.508 -0.768 84.011 277.105 -5.956 249.916 31.309 -2.911 132.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.600S 2017-10-18T22:03:48.000+02:00 -18.78267 -13.96557 -9.95392 -9.95078 -9.92406 -9.91469 -9.90855 -9.90766 -9.90345 -9.89488 -9.89266 -9.88830 -9.87490 -0.96269 -0.79824 -0.77142 -0.72158 -0.68922 -0.66383 -0.64843 -0.60955 -0.56687 -0.54089 -0.52487 -0.50485 -0.45008 -0.43852 -0.43591 -0.41926 -0.41425 -0.39428 -0.38571 -0.37339 -0.35655 -0.35407 -0.34777 -0.33339 -0.33068 -0.32215 -0.31101 -0.30103 -0.29723 -0.28687 -0.27804 -0.26068 -0.21170 -0.17905 -0.17093 -0.03358 -0.01611 0.04500 0.06942 0.07962 0.09395 0.09756 0.10774 0.11750 0.12244 0.12391 0.14187 0.14395 0.15315 0.15494 0.16521 0.17004 0.17213 0.17737 0.18735 0.19868 0.20527 0.20827 0.21995 0.22499 0.23707 0.24059 0.25215 0.25822 0.27224 0.27710 0.28358 0.29323 0.30647 0.31261 0.31705 0.32958 0.34275 0.34807 0.35766 0.36117 0.37422 0.39513 0.40230 0.40394 0.41476 0.42351 0.42611 0.43578 0.43960 0.45105 0.46111 0.46399 0.48575 0.51588 0.52278 0.53029 0.55631 0.56903 0.58715 0.60730 0.63310 0.63934 0.66773 0.68239 0.73971 0.74715 0.76760 0.79222 0.80846 0.83824 0.89798 0.90728 0.92981 0.94428 0.95063 0.96272 0.98479 0.98987 1.00277 1.02121 1.03791 1.04514 1.05746 1.08522 1.10222 1.12718 1.14161 1.16820 1.17505 1.19608 1.20359 1.27404 1.33940 1.35790 1.41266 1.44583 1.46523 1.78252 22.32869 22.51773 22.52870 22.56256 22.59377 22.62472 22.65175 22.67803 22.68853 22.72509 22.79955 31.48240 41.56548 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 O 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 -0.276743 -0.546230 0.186125 -0.565066 0.553900 -0.536254 0.218387 -0.127153 -0.308965 -0.532329 -0.374512 -0.460054 -0.691747 0.190543 0.237493 0.238834 0.238067 0.228414 0.225146 0.224644 0.257455 0.233476 0.230218 0.207392 0.195543 0.235999 0.253555 0.263864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.276743 -0.028811 0.186125 -0.137031 0.553900 -0.059353 0.218387 0.101260 0.140825 -0.274874 -0.141036 -0.229836 -0.052813 0.00000 3.14007965e-01 8.43311827e-01 5.31942631e-01 1.75390558e+02 -9.33520027e-01 1.21135636e+02 1.15075558e+01 -7.68060241e-01 8.40114216e+01 -62.8086 -16.5195 -4.0683 -0.0005 -0.0003 0.0004 5.5597 29.6605 57.1752 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 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 -62.6555 27.4408 57.1618 71.7224 161.3563 221.7484 225.1136 240.4475 277.7844 302.8472 318.3753 388.9161 412.7890 425.4631 441.9511 521.3961 579.7435 620.2171 662.5080 688.5076 704.6620 757.8261 781.8541 801.6469 816.6381 834.4055 879.6733 886.6827 891.7926 934.1203 940.8956 951.0044 978.6737 1007.7840 1049.1004 1063.6418 1088.9048 1133.7398 1147.7978 1153.7239 1158.0666 1192.1931 1207.5036 1227.7512 1233.6101 1252.2544 1283.1088 1312.2540 1320.6721 1339.6716 1359.0157 1378.5883 1396.1124 1426.6790 1462.7739 1465.6173 1471.6270 1474.0479 1487.2081 1492.8698 1598.1053 1625.6650 1637.2466 2963.0911 2973.6416 2994.5899 2996.4801 3026.9496 3044.2670 3045.5755 3061.1673 3072.5596 3092.6545 3122.5504 3145.4494 3152.4868 3416.1747 3541.3142 1.8812 3.2090 3.4010 3.7067 3.5848 1.5594 2.4859 1.1188 2.8378 3.4245 2.6793 2.2911 3.2402 2.0418 2.8669 4.7204 5.1929 5.1046 1.4849 7.0437 2.8565 4.2050 3.5667 2.0998 1.4184 1.5628 1.6393 1.6709 2.7545 1.7246 1.6726 2.1727 3.7890 1.4363 1.6528 1.9948 3.2516 1.6083 1.3989 2.1935 1.1191 1.6851 1.1171 1.3506 1.4202 3.2492 1.4554 1.5333 1.3205 1.4291 1.3348 1.2233 5.0258 3.7260 1.0687 1.1420 1.0616 1.0833 1.1232 2.7319 7.5508 7.7121 1.0932 1.0358 1.0644 1.0819 1.0589 1.0588 1.1048 1.0994 1.0991 1.0993 1.1106 1.0873 1.0961 1.0931 1.0446 1.0959 0.0044 0.0014 0.0065 0.0112 0.0550 0.0452 0.0742 0.0381 0.1290 0.1851 0.1600 0.2042 0.3253 0.2178 0.3299 0.7561 1.0283 1.1569 0.3840 1.9673 0.8357 1.4229 1.2846 0.7951 0.5573 0.6411 0.7474 0.7740 1.2907 0.8866 0.8724 1.1577 2.1382 0.8595 1.0717 1.3296 2.2716 1.2180 1.0858 1.7202 0.8843 1.4111 0.9597 1.1995 1.2734 3.0020 1.4118 1.5556 1.3570 1.5111 1.4525 1.3698 5.7716 4.4683 1.3473 1.4453 1.3546 1.3868 1.4637 3.5873 11.3620 12.0084 1.7265 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