Gaussian 09 GINC-KIMIK2031 CBGUSER 000224382 EM64L-G09RevD.01 2-Dec-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 241.63089999999988 0 1 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11497.inp" -scrdir="/scratch/" chk=000224382.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 000224382 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 3 6 4 8 7 9 6 7 10 11 19 12 13 20 21 22 14 23 15 24 16 17 25 15 26 27 18 28 18 29 30 1.7244 1.3302 1.3913 1.4508 1.486 1.3753 1.4891 1.4228 1.429 1.4287 1.4334 1.0897 1.4019 1.4029 1.1002 1.0975 1.1029 1.373 1.0888 1.3715 1.0911 1.3965 1.3977 1.0908 1.427 1.0893 1.0895 1.398 1.0897 1.3993 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 7 6 6 7 2 2 5 4 4 5 3 3 12 4 4 4 20 20 21 5 5 14 6 6 15 1 1 8 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 4 8 8 7 9 9 7 10 10 5 11 11 5 19 19 12 13 13 20 21 22 21 22 22 14 23 23 15 24 24 8 16 16 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 118.7303 123.2715 116.4542 120.2673 117.8933 120.0845 122.022 118.0552 118.9072 123.0376 121.645 118.4275 119.9275 120.3987 120.9778 118.6234 121.1427 120.214 118.6409 111.7754 112.7946 110.7566 107.2002 106.8994 107.1036 120.1763 118.7403 121.0834 119.575 118.2555 122.1693 119.4675 118.7894 121.743 120.1482 119.4895 120.3584 120.7343 120.7567 118.509 120.6798 120.7197 118.6005 118.8848 120.3982 120.716 120.3559 119.7381 119.9047 120.224 119.734 120.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 7 7 7 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 3 3 13 13 3 3 12 12 5 5 23 23 6 6 24 24 1 1 8 8 8 8 25 25 10 10 26 26 12 12 28 28 13 13 29 29 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 8 5 11 7 9 7 9 12 13 12 13 5 19 5 19 20 21 22 20 21 22 2 11 2 11 4 19 4 19 14 23 14 23 15 24 15 24 1 16 1 16 17 25 17 25 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 17 30 17 30 16 30 16 30 -0.9282 -179.9675 0.4362 -179.5504 0.7986 -179.346 179.8027 -0.3419 -103.5648 75.8662 77.3652 -103.2038 -0.1537 179.8089 179.9939 -0.0435 47.5695 168.4527 -71.5187 -132.5813 -11.6981 108.3305 0.1641 -179.8495 -179.9425 0.044 -0.2874 179.7491 179.8238 -0.1397 -0.0284 179.8994 179.8594 -0.2127 179.9507 0.1082 -0.0362 -179.8787 0.0774 179.9676 -179.3623 0.528 179.8861 -0.8243 -0.6689 178.6207 0.0047 179.9508 -179.9215 0.0246 0.0122 -179.9185 179.8482 -0.0825 179.8173 0.1701 -0.0737 -179.7209 0.367 179.9541 -178.9164 0.6707 0.0036 179.9358 -179.9437 -0.0115 -0.2432 -179.9296 179.4028 -0.2836 0.0977 179.7831 -179.4886 0.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8368 LenP2D= 27517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.42D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00886 0.01563 0.01675 0.01712 0.01717 0.01758 0.01894 0.01929 0.01946 0.02029 0.02077 0.02080 0.02089 0.02094 0.02105 0.02110 0.02110 0.02119 0.02123 0.02128 0.02165 0.02262 0.02491 0.04232 0.07296 0.07312 0.13122 0.15772 0.15968 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16014 0.16045 0.16129 0.17809 0.21973 0.22004 0.22442 0.22662 0.23661 0.24476 0.24766 0.24837 0.24979 0.25029 0.25208 0.26798 0.29444 0.33349 0.33513 0.33707 0.33922 0.34058 0.34689 0.34730 0.34840 0.34869 0.34875 0.34876 0.34901 0.34918 0.35125 0.37569 0.38787 0.39184 0.40265 0.41263 0.41655 0.41738 0.43099 0.45151 0.45323 0.45779 0.46372 0.48436 0.48538 0.49543 0.51691 0.57035 RFO step: Lambda=-3.24703707D-07. 1 2 3 0.00171039 0.00000177 0.00000000 0.00000150 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.46445 2.55050 2.62139 2.74451 2.83969 2.64337 2.86196 2.73358 2.70453 2.70644 2.70474 2.07335 2.67189 2.68606 2.08844 2.08556 2.08873 2.64046 2.07277 2.64059 2.06802 2.66174 2.66561 2.06902 2.70732 2.07038 2.07020 2.66968 2.06666 2.67168 2.06924 2.06950 2.07501 2.15504 2.00877 2.11790 2.04442 2.12337 2.11484 2.04694 2.07997 2.15614 2.12789 2.07034 2.08495 2.11613 2.08794 2.07904 2.17068 2.07214 2.03990 1.94478 1.93445 1.94251 1.88774 1.86766 1.88390 2.09970 2.08050 2.10298 2.09752 2.05536 2.13029 2.09664 2.04294 2.14265 2.12153 2.05870 2.10291 2.10195 2.09627 2.08496 2.10227 2.09588 2.08504 2.07746 2.09404 2.11160 2.09298 2.09242 2.09777 2.09146 2.08687 2.10477 -0.04212 -3.12585 0.00989 -3.12983 0.03987 -3.06629 3.12009 0.01394 -1.99574 1.11176 1.20237 -1.97332 -0.00491 -3.13321 3.10143 -0.02687 0.82162 2.92481 -1.26157 -2.28311 -0.17992 1.91688 0.02236 -3.12112 -3.13608 0.00363 -0.02385 3.10452 3.13539 -0.01943 -0.00015 3.14099 3.12348 -0.01856 3.13508 -0.00055 -0.00468 -3.14032 0.03903 3.13225 -3.06905 0.02418 -3.13807 -0.00675 -0.02802 3.10329 -0.00232 3.13967 3.13973 -0.00147 0.00225 -3.13749 3.13763 -0.00212 3.09189 -0.03596 -0.00273 -3.13058 0.01071 -3.13750 -3.12034 0.01463 0.00129 3.14105 -3.14070 -0.00094 -0.01578 3.14017 3.11193 -0.01531 0.01188 3.13896 -3.12307 0.00402 -0.00002 0.00006 -0.00005 -0.00003 0.00008 0.00007 0.00005 0.00011 -0.00004 -0.00005 -0.00005 0.00004 0.00002 -0.00006 0.00000 0.00003 0.00002 0.00009 0.00002 0.00009 0.00002 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00008 0.00000 0.00001 -0.00006 0.00006 0.00002 -0.00008 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00002 0.00005 -0.00001 -0.00005 -0.00003 0.00005 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00007 -0.00008 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 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 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00011 -0.00002 0.00010 0.00010 0.00008 0.00009 0.00001 0.00003 0.00005 0.00003 0.00005 0.00017 0.00004 0.00004 0.00008 0.00003 0.00010 0.00005 0.00010 0.00002 0.00016 0.00004 0.00002 0.00009 0.00004 0.00004 -0.00002 0.00008 0.00011 0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00005 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00014 0.00012 -0.00005 -0.00011 0.00017 0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00008 -0.00001 -0.00009 0.00009 0.00022 0.00010 -0.00033 0.00009 -0.00016 0.00008 0.00000 0.00008 -0.00008 -0.00001 0.00008 -0.00007 0.00024 -0.00017 -0.00007 -0.00011 0.00006 0.00005 -0.00002 -0.00002 0.00004 -0.00041 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-0.00014 0.00006 0.00025 0.00020 0.00020 0.00021 -0.00009 -0.00006 -0.00008 0.00013 0.00022 -0.00004 0.00002 0.00014 0.00004 0.00021 0.00008 0.00021 0.00005 0.00023 0.00005 0.00006 0.00006 0.00006 0.00005 -0.00017 0.00019 0.00025 0.00002 0.00004 -0.00016 0.00012 -0.00008 0.00000 -0.00009 0.00027 -0.00019 -0.00005 0.00012 -0.00007 0.00015 -0.00012 -0.00003 0.00004 -0.00017 0.00012 0.00000 -0.00024 0.00023 -0.00011 -0.00038 0.00000 0.00031 0.00007 0.00014 -0.00012 0.00003 0.00009 -0.00001 -0.00015 0.00017 0.00039 0.00018 -0.00059 0.00019 -0.00046 0.00027 0.00004 0.00003 -0.00007 0.00000 0.00004 -0.00004 0.00046 -0.00037 -0.00010 -0.00027 0.00011 0.00015 -0.00003 -0.00018 0.00021 0.00030 -0.00047 -0.00020 -0.00051 -0.00031 0.00026 0.00050 0.00107 -0.00173 -0.00211 -0.00248 -0.00287 0.00022 0.00042 -0.00034 -0.00013 -0.00413 -0.00407 -0.00415 -0.00354 -0.00348 -0.00356 0.00011 0.00043 -0.00004 0.00027 -0.00013 -0.00033 0.00003 -0.00017 -0.00008 -0.00008 -0.00025 -0.00024 0.00001 0.00015 -0.00029 -0.00015 0.00055 -0.00014 0.00093 0.00025 -0.00005 0.00009 -0.00041 -0.00026 -0.00009 -0.00005 -0.00009 -0.00005 0.00012 0.00008 -0.00002 -0.00007 -0.00061 -0.00051 0.00004 0.00015 0.00027 0.00011 0.00012 -0.00003 0.00007 0.00012 0.00003 0.00007 -0.00019 -0.00004 -0.00030 -0.00014 0.00004 -0.00012 0.00019 0.00003 3.46416 2.55073 2.62125 2.74457 2.83993 2.64357 2.86216 2.73380 2.70444 2.70638 2.70466 2.07348 2.67211 2.68602 2.08845 2.08570 2.08877 2.64067 2.07285 2.64079 2.06808 2.66196 2.66565 2.06909 2.70738 2.07044 2.07025 2.66951 2.06685 2.67193 2.06927 2.06955 2.07485 2.15516 2.00869 2.11790 2.04433 2.12364 2.11464 2.04689 2.08009 2.15607 2.12803 2.07023 2.08493 2.11617 2.08777 2.07917 2.17068 2.07190 2.04012 1.94467 1.93407 1.94251 1.88805 1.86773 1.88404 2.09958 2.08053 2.10308 2.09750 2.05521 2.13046 2.09703 2.04312 2.14205 2.12172 2.05825 2.10317 2.10199 2.09630 2.08489 2.10227 2.09591 2.08500 2.07792 2.09368 2.11150 2.09271 2.09253 2.09792 2.09143 2.08668 2.10498 -0.04182 -3.12631 0.00969 -3.13034 0.03956 -3.06602 3.12060 0.01501 -1.99747 1.10965 1.19988 -1.97618 -0.00469 -3.13279 3.10109 -0.02701 0.81749 2.92074 -1.26572 -2.28665 -0.18340 1.91333 0.02247 -3.12070 -3.13612 0.00390 -0.02397 3.10418 3.13542 -0.01961 -0.00023 3.14091 3.12323 -0.01880 3.13510 -0.00040 -0.00497 -3.14047 0.03957 3.13211 -3.06812 0.02442 -3.13812 -0.00666 -0.02843 3.10303 -0.00241 3.13962 3.13964 -0.00152 0.00237 -3.13742 3.13760 -0.00219 3.09127 -0.03646 -0.00269 -3.13043 0.01098 -3.13739 -3.12022 0.01460 0.00136 3.14116 -3.14067 -0.00087 -0.01596 3.14014 3.11163 -0.01545 0.01192 3.13884 -3.12288 0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000031 0.006851 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.817428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 3 6 4 8 7 9 6 7 10 11 19 12 13 20 21 22 14 23 15 24 16 17 25 15 26 27 18 28 18 29 30 1.8333 1.3497 1.3872 1.4523 1.5027 1.3988 1.5145 1.4465 1.4312 1.4322 1.4313 1.0972 1.4139 1.4214 1.1052 1.1036 1.1053 1.3973 1.0969 1.3973 1.0944 1.4085 1.4106 1.0949 1.4327 1.0956 1.0955 1.4127 1.0936 1.4138 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 2 2 4 3 3 7 6 6 7 2 2 5 4 4 5 3 3 12 4 4 4 20 20 21 5 5 14 6 6 15 1 1 8 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 4 8 8 7 9 9 7 10 10 5 11 11 5 19 19 12 13 13 20 21 22 21 22 22 14 23 23 15 24 24 8 16 16 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 118.8893 123.4746 115.0939 121.3466 117.1367 121.6602 121.1712 117.2812 119.1733 123.5379 121.9189 118.622 119.4591 121.2453 119.6299 119.1205 124.3706 118.7249 116.8775 111.4276 110.8358 111.2978 108.1597 107.0089 107.9393 120.3041 119.2038 120.4921 120.1788 117.7635 122.0568 120.1287 117.052 122.7645 121.5546 117.9551 120.4876 120.4331 120.1075 119.4594 120.4512 120.0849 119.4639 119.0297 119.9797 120.9858 119.9189 119.8867 120.1933 119.8321 119.5686 120.5942 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 3 7 7 7 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 3 3 13 13 3 3 12 12 5 5 23 23 6 6 24 24 1 1 8 8 8 8 25 25 10 10 26 26 12 12 28 28 13 13 29 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 8 5 11 7 9 7 9 12 13 12 13 5 19 5 19 20 21 22 20 21 22 2 11 2 11 4 19 4 19 14 23 14 23 15 24 15 24 1 16 1 16 17 25 17 25 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 17 30 17 30 16 30 16 -2.4133 -179.0979 0.5667 -179.3259 2.2842 -175.6853 178.7683 0.7988 -114.3475 63.6992 68.8906 -113.0627 -0.2814 -179.5196 177.6986 -1.5396 47.0756 167.5794 -72.2827 -130.8125 -10.3087 109.8293 1.2812 -178.8271 -179.6839 0.2077 -1.3664 177.8756 179.6446 -1.1134 -0.0086 179.9657 178.9622 -1.0634 179.627 -0.0317 -0.2682 -179.9269 2.2362 179.4648 -175.8435 1.3851 -179.798 -0.387 -1.6054 177.8055 -0.1329 179.89 179.8932 -0.084 0.1291 -179.7651 179.7728 -0.1214 177.1521 -2.0602 -0.1566 -179.3689 0.6139 -179.7657 -178.7823 0.8381 0.0738 179.9687 -179.9489 -0.054 -0.9039 179.9187 178.3003 -0.8772 0.6805 179.8494 -178.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749246 0.000000 3.027417 1.330153 0.000000 3.433581 2.447714 1.450752 0.000000 4.959613 2.457066 2.777551 2.433597 0.000000 4.651873 1.391332 2.341860 2.794918 1.422755 0.000000 4.403153 2.825837 2.421379 1.375327 1.428964 2.445109 0.000000 2.705075 2.395503 1.485963 2.546749 4.263237 3.685798 3.785257 0.000000 3.549200 3.785450 2.547134 1.489090 3.816498 4.282634 2.506149 2.946191 0.000000 6.212553 3.743590 4.204299 3.757022 1.428684 2.455712 2.511797 5.689133 5.017799 0.000000 5.718830 2.426793 3.640196 4.228311 2.472624 1.433422 3.763325 4.819692 5.715684 2.828521 0.000000 1.724415 3.374620 2.515589 3.317929 5.136479 4.613391 4.569812 1.401915 3.381917 6.534979 5.704815 0.000000 4.001110 3.152216 2.504898 3.504115 5.108683 4.439799 4.692539 1.402939 3.764007 6.498300 5.432282 2.412271 0.000000 6.997830 4.198195 4.993806 4.861844 2.428645 2.807201 3.753046 6.431421 6.227130 1.373006 2.432032 7.295600 7.164960 0.000000 6.782138 3.677877 4.765086 5.053378 2.820458 2.424135 4.248375 6.062445 6.523490 2.433970 1.371523 6.935325 6.702200 1.427031 0.000000 2.691333 4.605415 3.806367 4.604858 6.503794 5.915080 5.909095 2.444496 4.423736 7.911849 6.929722 1.396493 2.809440 8.646053 8.209683 0.000000 4.501403 4.435855 3.788388 4.732182 6.476013 5.773978 5.998028 2.427270 4.713420 7.877008 6.701478 2.777023 1.397740 8.531981 8.009199 2.425298 0.000000 3.988148 5.030231 4.295507 5.181369 7.072541 6.400106 6.512283 2.809545 4.991046 8.497541 7.358460 2.406400 2.426665 9.191138 8.681195 1.398012 1.399329 0.000000 5.081609 3.915448 3.427924 2.149849 2.172876 3.429092 1.089730 4.690021 2.745490 2.740533 4.639838 5.379167 5.571807 4.104824 4.891092 6.681181 6.831642 7.310995 0.000000 3.952934 4.072028 2.788688 2.154833 4.506534 4.778072 3.303663 2.752632 1.100188 5.763248 6.180587 3.303766 3.188547 6.912154 7.091672 4.101304 3.995862 4.391181 3.620885 0.000000 4.473064 4.602062 3.473654 2.165268 4.079347 4.845301 2.657305 4.023765 1.097548 5.061378 6.260469 4.462640 4.753221 6.371174 6.887723 5.464845 5.696927 6.006637 2.444112 1.768947 0.000000 2.838017 4.179989 2.935298 2.144236 4.400349 4.776987 3.160318 3.066620 1.102869 5.600532 6.181954 3.014507 4.078933 6.780231 7.030443 3.983814 4.833501 4.794241 3.389137 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H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97450 1.00946 1.08723 0.92759 1.80048 1.80120 1.78733 0.22701 0.22740 0.22802 0.90007 0.90384 0.73347 0.87766 0.93458 0.61258 1.15974 0.83025 0.88598 0.76092 0.95614 1.14428 0.83094 -0.09187 0.22676 0.27454 1.17434 0.81378 0.76079 0.45393 0.90859 0.89962 0.77932 -0.03899 0.19074 0.26050 1.17436 0.81388 0.75789 0.36356 0.93464 0.90271 0.76052 -0.16276 -0.15008 0.20549 1.17432 0.81386 0.75917 0.38100 0.93107 0.92205 0.77450 -0.14681 -0.24617 0.20294 1.17434 0.81381 0.76384 0.39888 0.87010 0.93493 0.78966 0.10092 0.04174 0.21356 1.17435 0.81389 0.75254 0.55831 0.93758 0.93613 0.75839 0.09646 0.20800 0.23870 1.17429 0.81373 0.75457 0.38661 0.91177 0.80208 0.91223 -0.14145 0.16228 -0.27572 1.17414 0.81426 0.72121 0.74510 0.92027 0.90063 0.93611 0.21195 0.18869 0.22723 1.17435 0.81402 0.75329 0.53340 0.91717 0.94807 0.76793 0.07511 0.17213 0.24709 1.17438 0.81398 0.75701 0.53034 0.93307 0.93836 0.75013 0.01158 0.19506 0.22647 1.17435 0.81377 0.74530 0.69860 0.93677 0.84348 0.82199 0.09741 0.25435 -0.00050 1.17438 0.81396 0.75529 0.53877 0.92823 0.76549 0.92868 0.09170 0.21396 0.16789 1.17438 0.81410 0.75450 0.53220 0.94828 0.91727 0.75547 0.15798 -0.04033 0.23851 1.17438 0.81411 0.75567 0.52926 0.93876 0.92596 0.75729 0.02559 0.05787 0.24333 1.17435 0.81403 0.75222 0.50917 0.90496 0.78288 0.94328 0.03269 0.21084 0.11497 1.17438 0.81413 0.75477 0.51038 0.91723 0.77169 0.93544 0.01064 0.23716 0.11146 1.17439 0.81413 0.75613 0.52432 0.94093 0.76755 0.91103 0.14272 0.23105 -0.03915 0.51883 0.22695 0.50922 0.24913 0.51359 0.25793 0.50720 0.23841 0.51920 0.24315 0.51367 0.21914 0.51602 0.22733 0.51896 0.24924 0.51847 0.24662 0.51448 0.22938 0.51824 0.24687 0.51793 0.24615 -0.1032 -1.8806 -1.1320 2.1974 -89.5489 -105.8410 -111.9536 -1.6030 2.6548 -1.4864 12.8989 -3.3932 -9.5058 -1.6030 2.6548 -1.4864 37.2401 8.8047 -51.1953 40.6427 27.3612 -14.2193 -9.3677 10.9032 -12.5704 0.9586 -4582.6259 -954.2076 -801.7838 -93.2661 94.0683 -9.9709 73.5323 116.6841 66.7382 -1013.3494 -1034.1487 -322.9048 -0.6520 26.7763 -30.9825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063107 0.000000 3.201606 1.349665 0.000000 3.502568 2.468439 1.452333 0.000000 5.211765 2.477631 2.804450 2.466123 0.000000 4.973101 1.387181 2.356880 2.821362 1.446550 0.000000 4.542691 2.837675 2.432936 1.398811 1.431175 2.457359 0.000000 2.821763 2.408314 1.502698 2.576436 4.305768 3.700370 3.826203 0.000000 3.507207 3.843653 2.590739 1.514485 3.860166 4.334374 2.538380 3.029041 0.000000 6.477294 3.765412 4.234632 3.794896 1.432184 2.482618 2.522755 5.734365 5.060934 0.000000 6.096059 2.423846 3.656351 4.252602 2.485471 1.431286 3.770529 4.828409 5.765209 2.848587 0.000000 1.833310 3.505422 2.579954 3.346574 5.258499 4.745448 4.644620 1.413903 3.397674 6.666947 5.858154 0.000000 4.122215 3.050473 2.516262 3.599313 5.115715 4.352565 4.764557 1.421404 3.978657 6.500130 5.290140 2.415915 0.000000 7.339766 4.229726 5.041299 4.919548 2.454185 2.842920 3.785339 6.485250 6.295571 1.397269 2.456456 7.464075 7.129342 0.000000 7.173842 3.703187 4.808177 5.104236 2.845617 2.451922 4.275171 6.102813 6.592974 2.456175 1.397338 7.114615 6.606772 1.432650 0.000000 2.773772 4.712357 3.876479 4.664632 6.625555 6.027332 6.004373 2.477631 4.498124 8.043103 7.053563 1.408530 2.820166 8.802032 8.364357 0.000000 4.630762 4.376742 3.828047 4.845989 6.509069 5.717197 6.095075 2.471558 4.950110 7.902247 6.582766 2.799616 1.410578 8.516000 7.931353 2.445768 0.000000 4.097895 5.064397 4.361336 5.281196 7.160406 6.436644 6.621314 2.859641 5.165830 8.585848 7.368317 2.431255 2.444975 9.269349 8.726371 1.412733 1.413791 0.000000 5.166259 3.934633 3.438649 2.162865 2.186401 3.455662 1.097170 4.730827 2.746695 2.766476 4.663642 5.435261 5.669726 4.154213 4.934148 6.766548 6.954966 7.429531 0.000000 3.897926 4.122929 2.835410 2.176683 4.541027 4.815754 3.328932 2.846548 1.105153 5.795290 6.213471 3.290658 3.457080 6.965477 7.144273 4.149761 4.275779 4.570639 3.616408 0.000000 4.427223 4.623688 3.493981 2.168107 4.067825 4.850611 2.643798 4.103786 1.103630 5.045474 6.259043 4.490313 4.976556 6.379593 6.899053 5.559687 5.957964 6.208220 2.395117 1.788751 0.000000 2.747450 4.274101 2.997816 2.175177 4.472300 4.866035 3.209151 3.166729 1.105308 5.672096 6.276109 3.055231 4.299702 6.884682 7.143410 4.094628 5.095456 5.007805 3.404330 1.776997 1.786381 0.000000 6.937084 4.658114 4.899917 4.159639 2.187969 3.474591 2.768176 6.394142 5.195556 1.096863 3.945450 7.257185 7.215202 2.170443 3.454576 8.646335 8.609099 9.247084 2.558830 5.997095 4.948801 5.806159 0.000000 6.267580 2.617459 3.963417 4.856402 3.463974 2.169205 4.625072 4.863743 6.337897 3.942624 1.094351 5.863584 5.149466 3.462575 2.184813 6.921045 6.319375 7.121169 5.596392 6.671139 6.961051 6.791538 5.039454 0.000000 4.981510 2.908949 2.679914 3.714920 4.842908 4.041024 4.663608 2.162924 4.295964 6.137619 4.858356 3.404154 1.094880 6.674466 6.121236 3.914781 2.180737 3.440781 5.577490 3.779287 5.171309 4.845493 6.884816 4.718185 0.000000 8.335397 5.325033 6.117382 5.904484 3.449254 3.938410 4.682609 7.572229 7.219165 2.165298 3.440898 8.535955 8.212537 1.095598 2.190139 9.883581 9.602051 10.363513 4.872830 7.919998 7.196994 7.809744 2.503420 4.362613 7.729543 0.000000 8.077911 4.586486 5.779065 6.172955 3.941011 3.447128 5.370664 6.992959 7.670149 3.440621 2.165038 7.995726 7.407322 2.190110 1.095503 9.193264 8.680455 9.501520 6.013634 8.194294 7.992619 8.206598 4.350106 2.527414 6.880683 2.510323 0.000000 2.872144 5.596814 4.751072 5.418532 7.405647 6.865393 6.735391 3.458749 5.118437 8.798242 7.886385 2.172431 3.913490 9.579393 9.171382 1.093632 3.443737 2.186931 7.431012 4.855867 6.128572 4.510480 9.358590 7.758242 5.007890 10.645393 9.995658 0.000000 5.725358 5.101515 4.690497 5.702770 7.231541 6.389242 6.888521 3.458096 5.817700 8.580793 7.140083 3.894555 2.174404 9.121727 8.474076 3.439673 1.094997 2.180587 7.743075 5.048213 6.765662 6.062449 9.309159 6.798549 2.511735 10.190758 9.158875 4.353603 0.000000 4.946093 6.131457 5.456439 6.352139 8.254827 7.510029 7.703692 3.954755 6.139803 9.679524 8.397489 3.423762 3.441302 10.347519 9.767974 2.173027 2.184981 1.095134 8.489913 5.486498 7.152123 5.927303 10.340561 8.089685 4.352525 11.442453 10.511918 2.516259 2.521865 0.000000 0.7857422 0.2273871 0.2070938 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8339 LenP2D= 27349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.43715462000 -1130.51772024837 -0.080565628368 -1130.67059471228 -0.152874463914 -1130.67001523653 0.000579475747 -1130.71729408108 -0.047278844543 -1130.71867878856 -0.001384707483 -1130.71883810820 -0.000159319640 -1130.71886810252 -0.000029994323 -1130.71886994310 -0.000001840574 -1130.71888406014 -0.000014117043 -1130.71888405906 0.000000001074 -1130.71888422451 -0.000000165441 -1130.71888457228 -0.000000347774 -1130.71888458360 -0.000000011318 -1130.71888458404 -0.000000000446 -1130.71888458411 -0.000000000065 -1130.71888458411 0.000000000000 -1130.71888458 17 1.126766684334e+03 -5.263850650957e+03 1.700078653426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06036152e-02 -7.39894474e-01 -4.45349538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017514897 -0.008981807 0.043309482 0.009618719 0.012950781 -0.001651641 0.003396934 -0.009486497 -0.000305050 -0.010297405 0.005166760 -0.000997349 0.006204367 -0.009358602 0.001618206 -0.008824367 0.013842882 -0.001901372 0.014769703 0.002334740 0.000157218 0.005008273 -0.001123697 -0.000736179 -0.009502450 -0.009376850 0.000792389 -0.010016132 -0.012614903 0.000689896 -0.020195828 0.000364587 -0.001009645 -0.013372768 0.005041397 -0.026511124 0.002677751 0.001102255 -0.004983589 0.012745502 0.011270671 -0.000442767 0.018684220 0.000649453 0.000728002 -0.006019689 0.000767747 0.004918589 -0.004588070 0.002886600 -0.010921446 -0.010000045 0.001900173 -0.000886931 0.000568639 -0.004881108 0.000074410 -0.002782282 0.000637199 -0.001815269 0.004049206 -0.002731881 -0.000145782 -0.002036085 -0.000333467 0.001723029 0.002628794 -0.004885343 0.000507143 -0.001939464 0.001243407 -0.000207837 0.002301706 -0.000182290 -0.001582419 0.004317910 -0.001449594 0.000297931 0.002011250 0.003810833 -0.000217662 -0.001210470 -0.000158346 0.002907991 -0.001805956 0.000889358 -0.003514633 -0.003906860 0.000705542 0.000106410 0.043309482 0.008398549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.72815182780 -1130.72821728274 -0.000065454933 -1130.72821655911 0.000000723630 -1130.72838078228 -0.000164223171 -1130.72838024216 0.000000540114 -1130.72838103587 -0.000000793708 -1130.72838121982 -0.000000183947 -1130.72838123460 -0.000000014782 -1130.72838123566 -0.000000001061 -1130.72838123571 -0.000000000047 -1130.72838123575 -0.000000000042 -1130.72838123578 -0.000000000030 -1130.72838124 12 1.125949298210e+03 -5.222813858497e+03 1.680056483239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01049 -0.33357 0.00438 0.05143 0.04264 0.04568 -0.25259 0.06147 -0.22691 0.10927 -0.76296 0.51983 0.03604 0.14191 0.03198 -0.40558 -0.08407 0.32599 -0.41207 -0.17826 0.37906 -0.47434 0.15325 -0.27737 -0.13501 0.46728 0.15134 -0.29986 0.26685 -0.28221 0.22241 0.06836 0.83883 -0.02425 2.26468 -0.05144 -1.24677 -0.41247 0.48064 0.31818 0.06513 -0.03957 0.26538 0.11016 0.41355 0.59756 -0.01482 0.06050 -0.21917 0.09238 0.80392 -0.20042 0.15553 0.19697 -0.23892 0.00918 0.35588 0.01949 -0.33495 0.15333 -0.96211 0.26665 -1.27560 -0.24760 0.37365 3.30992 -0.72325 0.07078 0.32950 -0.00145 0.05679 -0.49238 -0.35054 0.48006 -0.26854 -0.25927 0.17997 0.84431 0.36171 0.05311 -0.09455 -0.35322 -0.02386 -0.84784 0.58995 -0.09518 0.59775 0.11510 0.05991 0.00683 0.25903 0.21289 -0.41033 -0.11086 0.97464 -0.16447 -1.08613 0.68744 -1.61568 1.28991 -0.96096 -0.84883 -0.81869 2.07201 1.47680 -1.64339 -0.23457 0.11917 -0.16564 1.72159 -1.75646 0.00430 -0.00598 -0.06743 -0.03614 -0.13495 -0.06174 -0.07233 0.05771 0.06864 -0.02227 -0.03460 -0.06325 0.00536 0.01005 -0.00588 0.03647 0.02132 0.09480 0.00316 -0.01346 0.02320 -0.00781 -0.03021 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97477 1.00993 1.08756 0.93315 1.80133 1.80063 1.78553 0.22734 0.22778 0.22874 0.90592 0.89242 0.70296 0.92652 0.94306 0.64557 1.15976 0.83024 0.88606 0.77320 0.95563 1.12882 0.83614 -0.06770 0.22629 0.28027 1.17438 0.81381 0.76004 0.47034 0.89628 0.89298 0.77906 -0.04796 0.13759 0.26389 1.17441 0.81391 0.75641 0.39603 0.92294 0.89545 0.75513 -0.13880 -0.14626 0.20575 1.17435 0.81387 0.75861 0.39817 0.92679 0.91352 0.77285 -0.15588 -0.23742 0.19980 1.17436 0.81382 0.76422 0.40388 0.86945 0.92821 0.78780 0.09707 0.04270 0.21362 1.17438 0.81391 0.75268 0.56858 0.92857 0.93217 0.75314 0.09442 0.19881 0.24334 1.17434 0.81378 0.75380 0.42747 0.90475 0.80449 0.89523 -0.14262 0.14997 -0.24898 1.17417 0.81428 0.72107 0.74678 0.91638 0.88609 0.93680 0.20804 0.18596 0.22914 1.17438 0.81404 0.75243 0.55186 0.91108 0.93815 0.76552 0.06919 0.17242 0.24985 1.17440 0.81400 0.75654 0.54498 0.92530 0.93371 0.74863 0.00833 0.18848 0.23046 1.17450 0.81378 0.74260 0.74560 0.92971 0.82682 0.77120 0.08089 0.24226 0.00249 1.17441 0.81397 0.75612 0.55324 0.92737 0.76672 0.90876 0.09729 0.19586 0.16885 1.17442 0.81413 0.75465 0.54134 0.94233 0.90765 0.75232 0.15524 -0.03180 0.23966 1.17442 0.81414 0.75554 0.54106 0.92791 0.92089 0.75385 0.03065 0.06198 0.24479 1.17438 0.81406 0.75333 0.52042 0.90087 0.78641 0.92906 0.04141 0.20295 0.11324 1.17441 0.81415 0.75486 0.52108 0.90866 0.77883 0.92067 0.00634 0.23768 0.11854 1.17442 0.81416 0.75638 0.53596 0.93656 0.77213 0.89286 0.13907 0.22090 -0.01768 0.51551 0.23689 0.50699 0.25657 0.51137 0.26543 0.50512 0.23837 0.51533 0.24996 0.51221 0.22389 0.51324 0.23160 0.51580 0.25507 0.51544 0.25286 0.51167 0.23151 0.51503 0.25191 0.51487 0.24995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061068 -0.008707 -0.140392 0.365020 0.435344 -0.095152 -0.460000 0.467757 -0.818707 -0.398921 -0.324831 -0.329850 -0.362616 -0.249932 -0.225235 -0.236136 -0.235217 -0.224772 0.247606 0.236439 0.223202 0.256503 0.234715 0.263896 0.255157 0.229133 0.231704 0.256818 0.233057 0.235188 0.00000 1.45869302e-02 -6.11720216e-01 -6.01921260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0371 -1.5548 -1.5299 2.1816 -88.6044 -105.4560 -113.5449 -2.4514 3.3321 -2.6524 13.9307 -2.9209 -11.0098 -2.4514 3.3321 -2.6524 43.6232 19.2789 -56.0657 43.1264 33.0460 -18.9985 -3.0763 16.7664 -16.1930 1.7106 -4668.4950 -1022.9767 -849.2721 -116.7360 137.1432 -24.1217 132.8237 172.5904 128.7286 -1042.4351 -1078.4916 -335.5130 2.8977 48.1044 -39.9046 0 -1130.7283812 4.014E-9 6.317E-5 10.3571191,-2.1716097,-8.1855095,-1.8225657,2.4773529,-1.9719716 C01 [X(C16H12Cl1N1)] 0.0145869 -0.6117202 -0.6019213 @ 0.000003598 -0.000006076 -0.000024455 0.000064534 0.000120568 0.000013386 0.000147634 -0.000079451 -0.000065375 -0.000115424 0.000054190 0.000022212 0.000078629 -0.000084557 0.000021464 -0.000089993 0.000089050 0.000001967 0.000122331 0.000063212 0.000028511 -0.000138676 0.000043250 -0.000146270 -0.000081159 -0.000082164 -0.000013979 -0.000102249 -0.000085986 0.000010783 -0.000098250 -0.000031269 -0.000013249 0.000070234 -0.000073304 0.000180403 -0.000007107 -0.000018499 0.000079836 0.000017864 0.000097545 -0.000010786 0.000087702 -0.000033095 0.000011756 -0.000017986 0.000064126 -0.000211057 0.000010632 0.000019944 -0.000097799 -0.000019416 -0.000033807 0.000101858 -0.000006613 -0.000042748 -0.000003039 -0.000013177 0.000040610 0.000020125 0.000057916 -0.000006464 -0.000016587 0.000015065 0.000011163 0.000034888 0.000011634 -0.000016617 0.000006614 -0.000023136 0.000009021 -0.000001402 0.000042298 -0.000012208 0.000001500 0.000013232 -0.000001279 0.000005415 0.000001721 0.000016127 -0.000000897 -0.000021427 -0.000009779 0.000047679 0.000004845 -0.000004267 -0.000008467 -0.000015257 -0.000007235 0.000024962 241.63089999999988 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000224382 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.63089999999988 0 1 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3274.inp" -scrdir="/scratch/" chk=000224382-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 000224382 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000070 0.100747 0.022963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.0796932584 212 492 212 66 66 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063107 0.000000 3.201606 1.349665 0.000000 3.502568 2.468439 1.452333 0.000000 5.211765 2.477631 2.804450 2.466122 0.000000 4.973101 1.387181 2.356880 2.821362 1.446550 0.000000 4.542691 2.837675 2.432936 1.398811 1.431174 2.457359 0.000000 2.821763 2.408314 1.502698 2.576436 4.305768 3.700370 3.826203 0.000000 3.507208 3.843653 2.590739 1.514486 3.860166 4.334374 2.538380 3.029042 0.000000 6.477294 3.765413 4.234631 3.794896 1.432184 2.482618 2.522754 5.734365 5.060934 0.000000 6.096060 2.423846 3.656351 4.252602 2.485471 1.431286 3.770529 4.828409 5.765209 2.848587 0.000000 1.833310 3.505422 2.579953 3.346574 5.258498 4.745448 4.644620 1.413903 3.397674 6.666946 5.858154 0.000000 4.122215 3.050472 2.516263 3.599313 5.115715 4.352565 4.764557 1.421404 3.978658 6.500129 5.290140 2.415915 0.000000 7.339766 4.229726 5.041298 4.919548 2.454185 2.842920 3.785339 6.485250 6.295571 1.397269 2.456456 7.464075 7.129341 0.000000 7.173843 3.703188 4.808177 5.104236 2.845617 2.451922 4.275170 6.102813 6.592974 2.456175 1.397338 7.114615 6.606772 1.432649 0.000000 2.773771 4.712357 3.876479 4.664632 6.625555 6.027332 6.004373 2.477631 4.498124 8.043102 7.053563 1.408529 2.820167 8.802032 8.364357 0.000000 4.630762 4.376743 3.828048 4.845990 6.509069 5.717197 6.095075 2.471559 4.950112 7.902247 6.582766 2.799617 1.410579 8.516000 7.931354 2.445768 0.000000 4.097895 5.064397 4.361336 5.281196 7.160406 6.436644 6.621314 2.859641 5.165830 8.585848 7.368317 2.431254 2.444975 9.269348 8.726371 1.412734 1.413790 0.000000 5.166260 3.934634 3.438649 2.162866 2.186401 3.455662 1.097170 4.730828 2.746695 2.766475 4.663642 5.435261 5.669726 4.154213 4.934148 6.766549 6.954967 7.429531 0.000000 3.897927 4.122929 2.835410 2.176684 4.541027 4.815755 3.328932 2.846549 1.105154 5.795290 6.213472 3.290658 3.457081 6.965477 7.144274 4.149762 4.275779 4.570639 3.616409 0.000000 4.427224 4.623688 3.493981 2.168107 4.067825 4.850611 2.643798 4.103786 1.103629 5.045473 6.259043 4.490313 4.976556 6.379593 6.899053 5.559687 5.957964 6.208220 2.395117 1.788751 0.000000 2.747450 4.274101 2.997815 2.175177 4.472299 4.866035 3.209151 3.166729 1.105307 5.672095 6.276108 3.055230 4.299702 6.884682 7.143409 4.094627 5.095456 5.007805 3.404330 1.776997 1.786381 0.000000 6.937084 4.658114 4.899917 4.159639 2.187969 3.474591 2.768176 6.394142 5.195555 1.096863 3.945449 7.257185 7.215202 2.170443 3.454575 8.646334 8.609099 9.247084 2.558830 5.997095 4.948801 5.806159 0.000000 6.267580 2.617459 3.963417 4.856402 3.463974 2.169205 4.625071 4.863742 6.337898 3.942624 1.094352 5.863585 5.149466 3.462575 2.184814 6.921045 6.319375 7.121169 5.596392 6.671139 6.961051 6.791538 5.039454 0.000000 4.981510 2.908949 2.679915 3.714921 4.842908 4.041025 4.663609 2.162924 4.295965 6.137619 4.858357 3.404154 1.094879 6.674467 6.121237 3.914781 2.180737 3.440781 5.577491 3.779287 5.171309 4.845493 6.884816 4.718185 0.000000 8.335397 5.325032 6.117382 5.904483 3.449253 3.938409 4.682608 7.572228 7.219164 2.165298 3.440898 8.535954 8.212536 1.095598 2.190139 9.883581 9.602051 10.363512 4.872829 7.919998 7.196993 7.809743 2.503419 4.362612 7.729543 0.000000 8.077912 4.586486 5.779066 6.172955 3.941012 3.447128 5.370665 6.992959 7.670149 3.440621 2.165038 7.995727 7.407322 2.190110 1.095503 9.193264 8.680455 9.501520 6.013634 8.194295 7.992619 8.206598 4.350106 2.527414 6.880684 2.510323 0.000000 2.872143 5.596813 4.751071 5.418532 7.405646 6.865392 6.735391 3.458749 5.118437 8.798242 7.886384 2.172430 3.913490 9.579393 9.171382 1.093631 3.443737 2.186931 7.431012 4.855867 6.128571 4.510480 9.358589 7.758242 5.007890 10.645392 9.995658 0.000000 5.725358 5.101515 4.690497 5.702770 7.231541 6.389242 6.888521 3.458096 5.817700 8.580793 7.140083 3.894554 2.174404 9.121727 8.474076 3.439673 1.094996 2.180586 7.743076 5.048213 6.765662 6.062448 9.309159 6.798549 2.511734 10.190758 9.158875 4.353603 0.000000 4.946093 6.131456 5.456439 6.352140 8.254827 7.510029 7.703692 3.954754 6.139804 9.679524 8.397489 3.423762 3.441302 10.347519 9.767974 2.173027 2.184980 1.095134 8.489913 5.486498 7.152123 5.927303 10.340561 8.089685 4.352524 11.442453 10.511918 2.516259 2.521864 0.000000 C16H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:9,14,17,18,15,10,13,16,11,7,4,5,8,12,6,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s3;s4;s5;s6;s1s8;s8;s10;s11s14;s12;s13;s16s17;s7;s9;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7857422 0.2273871 0.2070938 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= 9316 NPrTT= 47384 LenC2= 8339 LenP2D= 27349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.47130994252 -1130.53719586219 -0.065885919678 -1130.67295714381 -0.135761281613 -1130.22054929100 0.452407852807 -1130.67537951809 -0.454830227087 -1130.72805887348 -0.052679355395 -1130.72820132972 -0.000142456242 -1130.72826014771 -0.000058817984 -1130.72826501837 -0.000004870662 -1130.72835235276 -0.000087334396 -1130.72835183980 0.000000512965 -1130.72835265244 -0.000000812639 -1130.72835278452 -0.000000132079 -1130.72835282227 -0.000000037758 -1130.72835282745 -0.000000005171 -1130.72835282757 -0.000000000124 -1130.72835282759 -0.000000000025 -1130.72835282757 0.000000000025 -1130.72835283 18 1.125949414466e+03 -5.222813902336e+03 1.680056441783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735060. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 6.88D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.24D+02 1.93D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 6.77D-01 8.54D-02. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 2.77D-04 1.23D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 6.08D-08 2.05D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 6.36D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 1.79D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.738 -1.791 172.204 -13.851 -3.473 117.745 537.257 0.093 363.662 -26.603 -9.669 218.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.800S Sat Dec 2 13:08:45 2017 -100.70375 -13.99744 -9.97078 -9.95178 -9.94089 -9.93210 -9.92846 -9.92442 -9.92272 -9.92103 -9.91882 -9.91830 -9.91668 -9.91425 -9.91361 -9.91275 -9.90731 -9.89447 -9.18278 -7.00839 -6.99502 -6.99443 -0.86999 -0.81206 -0.77555 -0.76069 -0.74566 -0.71199 -0.68750 -0.67515 -0.66711 -0.62914 -0.59446 -0.55909 -0.55409 -0.54460 -0.53854 -0.48368 -0.47602 -0.45279 -0.44065 -0.42729 -0.41365 -0.40497 -0.39263 -0.38593 -0.38336 -0.38140 -0.37020 -0.35872 -0.35762 -0.34773 -0.34352 -0.32940 -0.32274 -0.31584 -0.30559 -0.29990 -0.28949 -0.27095 -0.26900 -0.24137 -0.22638 -0.22103 -0.20858 -0.20335 -0.08548 -0.05875 -0.04849 -0.04091 -0.02138 -0.01643 0.03645 0.08488 0.08922 0.10351 0.10917 0.11603 0.12133 0.12812 0.13008 0.13376 0.13443 0.14003 0.15110 0.15687 0.16707 0.17100 0.19258 0.19480 0.20633 0.21144 0.21872 0.22390 0.23378 0.23707 0.24725 0.25147 0.25527 0.26458 0.27254 0.27953 0.29160 0.29907 0.30213 0.31232 0.31409 0.32297 0.33267 0.33494 0.34428 0.35384 0.35579 0.35628 0.36193 0.36540 0.37252 0.37365 0.37905 0.39107 0.39336 0.40044 0.40183 0.40938 0.41464 0.41985 0.42868 0.43057 0.43388 0.44594 0.45877 0.46609 0.47710 0.48584 0.49713 0.51024 0.51786 0.52376 0.54487 0.56349 0.56470 0.57620 0.59096 0.60598 0.60864 0.62224 0.62957 0.64005 0.65844 0.68160 0.68850 0.70478 0.71904 0.72966 0.75154 0.75548 0.76211 0.80777 0.81390 0.86414 0.88464 0.90369 0.91487 0.92006 0.93164 0.95832 0.96089 0.97856 0.98789 1.01170 1.02375 1.04495 1.05486 1.09627 1.11022 1.13091 1.13286 1.15301 1.16426 1.17369 1.20470 1.21704 1.24394 1.28659 1.29301 1.30895 1.36855 1.45796 1.46325 1.50643 5.90118 5.91281 5.94259 8.84857 22.25781 22.39318 22.48691 22.53127 22.55669 22.56737 22.57068 22.63155 22.64042 22.65373 22.66855 22.68214 22.68810 22.75607 22.77236 22.77923 31.56921 217.75648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061119 -0.008846 -0.140168 0.365046 0.435269 -0.095016 -0.460011 0.467632 -0.818717 -0.398938 -0.324840 -0.329707 -0.362653 -0.249912 -0.225257 -0.236150 -0.235268 -0.224774 0.247609 0.236420 0.223194 0.256500 0.234725 0.263888 0.255180 0.229113 0.231705 0.256817 0.233090 0.235188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N C C C C C C C C C C C C C C C C -0.061119 -0.008846 -0.140168 0.365046 0.435269 -0.095016 -0.212402 0.467632 -0.102603 -0.164213 -0.060952 -0.329707 -0.107473 -0.020799 0.006448 0.020667 -0.002178 0.010413 0.00000 -3.75163497e-02 1.60657149e-01 -8.42456057e-01 2.90737967e+02 -1.79130550e+00 1.72203907e+02 -1.38507058e+01 -3.47272768e+00 1.17744854e+02 -8.8591 -5.0778 -0.0023 -0.0017 -0.0013 5.9146 33.4388 50.7936 73.7064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3612 50.7793 73.7021 100.7480 132.9843 140.7749 156.8273 208.9758 256.2332 276.3673 284.8966 306.6726 372.9436 400.7852 428.2846 444.6675 455.7185 480.6307 482.2021 542.9923 559.4291 577.4674 613.7455 644.4623 686.5085 713.4987 717.0126 734.4515 760.4201 768.0318 800.9554 805.5425 869.2469 874.6482 886.6472 917.2711 950.7913 968.8059 986.3199 989.5101 995.2247 1008.6542 1017.3933 1021.2766 1051.1262 1053.6956 1121.1083 1122.1115 1155.0170 1171.6621 1176.5845 1219.9575 1246.0801 1252.7932 1293.9156 1305.9493 1352.1460 1363.2707 1395.9779 1402.3002 1416.8915 1424.5187 1441.9090 1463.0506 1470.2908 1470.8913 1495.0332 1549.0914 1568.5480 1599.2134 1606.0360 1625.3169 2982.1709 3065.6854 3084.6906 3119.8233 3121.6764 3136.6938 3137.0968 3149.7135 3154.7083 3163.6413 3170.4116 3175.7866 6.2204 5.3911 4.4632 1.3897 2.5365 5.0331 4.2009 5.3388 4.2342 4.6667 3.4627 5.0544 5.6979 7.0796 3.7561 4.3809 3.8899 4.0305 2.9236 5.4180 3.7478 4.5957 6.9473 6.3640 6.7212 5.3688 5.7802 3.3877 1.3192 1.3327 3.5591 3.5270 1.4478 1.4891 4.7884 1.5270 1.3932 1.3832 1.6734 3.3684 1.3274 1.6417 2.1259 4.2881 1.5671 2.0834 1.7047 1.6561 1.5214 1.0587 1.5010 1.7852 1.9239 1.6575 2.6218 2.2677 5.3829 7.7339 2.5975 1.2125 3.0394 3.7587 2.6993 1.0621 1.4924 3.0959 1.9022 7.4557 6.1959 6.1223 7.2655 6.7161 1.0366 1.0971 1.0996 1.0904 1.0887 1.0856 1.0892 1.0906 1.0948 1.0956 1.0994 1.1000 0.0041 0.0082 0.0143 0.0083 0.0264 0.0588 0.0609 0.1374 0.1638 0.2100 0.1656 0.2801 0.4669 0.6700 0.4059 0.5104 0.4760 0.5486 0.4005 0.9412 0.6911 0.9029 1.5419 1.5573 1.8663 1.6103 1.7508 1.0767 0.4494 0.4632 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