Gaussian 09 GINC-KIMIK2124 CBGUSER 000032698 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.8584999999999 0 1 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24647.inp" -scrdir="/scratch/" chk=000032698.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032698 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 35 35 35 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 16 17 18 19 19 19 20 20 20 12 13 14 14 17 14 18 17 18 21 15 22 23 16 24 25 21 26 27 28 29 30 20 19 1.8107 1.8087 1.8098 1.8106 1.8087 1.8099 1.4453 1.4631 1.4011 1.3476 1.3428 1.3475 1.3428 1.3428 1.3428 1.1603 1.5251 1.0988 1.098 1.5166 1.0966 1.097 1.4704 1.0966 1.0967 1.0952 1.0943 1.0947 1.4907 1.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 14 14 17 7 7 7 15 15 22 7 7 7 16 16 24 7 7 8 12 12 12 21 21 26 13 13 13 28 28 29 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 17 18 18 15 22 23 22 23 23 16 24 25 24 25 25 8 9 9 21 26 27 26 27 27 28 29 30 29 30 30 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 118.5212 121.37 120.1058 113.7638 113.7683 113.3697 110.8892 109.5797 111.7503 109.1231 110.7747 104.506 110.1355 111.3659 110.0456 110.7265 108.7608 105.6879 117.0755 117.0893 125.8352 111.9465 109.9778 110.0435 109.2617 109.0944 106.3539 111.0541 112.0516 110.1525 107.6632 107.9893 107.7727 126.6335 116.6853 116.6811 126.6296 116.6827 116.6877 105.5579 107.8678 110.8355 105.7787 115.742 110.6176 105.5604 107.8676 110.839 105.7727 115.7415 110.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 11 11 21 21 15 15 2 2 -1 -2 180.0368 estimate D2E/DX2|estimate D2E/DX2 179.8793 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 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 17 17 14 14 18 18 14 14 18 18 17 17 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 14 14 18 18 17 17 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 15 22 23 15 22 23 16 24 25 16 24 25 8 9 8 9 7 9 10 20 7 8 10 19 8 20 9 19 21 26 27 21 26 27 21 26 27 28 29 30 28 29 30 28 29 30 4 5 6 4 5 6 1 2 3 1 2 3 89.7212 -30.8037 -146.1531 -89.6432 149.832 34.4826 99.7182 -137.038 -20.1777 -80.9091 42.3346 159.195 179.3559 -0.6448 0.0015 -179.9992 -179.9885 0.0122 -0.0103 179.9933 179.9775 -0.0232 0.0348 -179.9761 0.0196 -179.984 -0.0331 179.9779 -179.7207 -58.0586 58.7841 -58.9254 62.7368 179.5794 55.5991 177.2613 -65.8961 -57.9729 62.4727 -177.5625 178.4107 -61.1437 58.8211 62.698 -176.8564 -56.8916 -119.9969 0.1477 120.4012 60.0064 -179.849 -59.5956 -119.9931 0.1458 120.4072 59.997 -179.864 -59.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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= 14196 NPrTT= 67623 LenC2= 11301 LenP2D= 33188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.47D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00228 0.00305 0.00526 0.00636 0.00891 0.01165 0.01681 0.01810 0.02375 0.02434 0.02440 0.02813 0.04316 0.04548 0.05032 0.05169 0.05443 0.05539 0.05618 0.05798 0.06002 0.06726 0.08980 0.09429 0.09630 0.10693 0.11075 0.11779 0.12327 0.12760 0.12841 0.15723 0.15906 0.16007 0.16244 0.16362 0.21380 0.21951 0.22248 0.22930 0.23752 0.24552 0.24893 0.24969 0.24995 0.25002 0.25003 0.25014 0.25021 0.25047 0.25198 0.25283 0.25341 0.25419 0.25430 0.25507 0.28134 0.29435 0.30028 0.31078 0.31415 0.33389 0.33757 0.33919 0.33987 0.34048 0.34079 0.34167 0.34247 0.34282 0.34330 0.35317 0.36426 0.38007 0.41532 0.46815 0.51685 0.51981 0.55621 0.56070 0.56521 0.58808 1.27549 RFO step: Lambda=-5.32420301D-08. 1 2 3 0.00192775 0.00000188 0.00000000 0.00000131 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.52394 3.49313 3.51015 3.52193 3.48981 3.51533 2.79485 2.81277 2.57578 2.61807 2.54533 2.62067 2.54693 2.58129 2.57780 2.25467 2.94588 2.08373 2.08309 2.91419 2.08146 2.08896 2.77950 2.09023 2.08839 2.08812 2.08440 2.08734 2.90197 2.90182 2.08030 2.09199 2.10925 2.00720 2.00861 1.99060 1.94791 1.88027 1.91439 1.92493 1.89833 1.89742 1.95998 1.88326 1.87197 1.91752 1.93482 1.89415 2.07036 2.05788 2.15494 1.94534 1.92385 1.89470 1.90304 1.90946 1.88648 1.94961 1.92639 1.91670 1.89725 1.88495 1.88738 2.20344 2.06690 2.01284 2.20151 2.06419 2.01744 1.89959 1.90604 1.88624 1.89763 1.96357 1.91013 1.89924 1.90440 1.89286 1.89866 1.96551 1.90245 3.14514 3.16165 1.82504 -0.29054 -2.35307 -1.37764 2.78996 0.72743 1.49442 -2.67293 -0.63537 -1.58546 0.53037 2.56794 -3.07186 0.07194 0.00761 -3.13177 3.13756 -0.00637 -0.00473 3.13344 -3.13420 0.00971 -0.00260 3.12863 0.01095 -3.12731 -0.00694 -3.13841 -3.01638 -0.90066 1.16254 -0.92696 1.18876 -3.03123 1.15238 -3.01509 -0.95189 -1.00861 1.10438 -3.09953 -3.10468 -0.99168 1.08759 1.08503 -3.08517 -1.00589 -2.06656 0.03638 2.14516 1.07198 -3.10827 -0.99949 -1.98594 0.11176 2.22329 1.14637 -3.03912 -0.92759 0.00003 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00008 -0.00008 0.00007 0.00000 0.00001 -0.00012 -0.00010 0.00011 -0.00009 0.00001 -0.00013 0.00007 0.00005 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00006 -0.00011 0.00007 0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00008 -0.00005 0.00017 0.00008 0.00005 0.00004 0.00003 0.00010 -0.00001 -0.00002 0.00004 -0.00014 0.00004 -0.00006 0.00014 0.00000 -0.00003 -0.00009 0.00003 -0.00002 -0.00001 0.00024 -0.00011 0.00000 0.00002 0.00008 -0.00025 0.00004 0.00002 0.00013 -0.00013 -0.00010 0.00005 -0.00009 0.00010 -0.00001 -0.00007 0.00003 0.00003 0.00000 -0.00003 -0.00011 0.00004 0.00003 0.00007 0.00004 -0.00003 -0.00006 0.00003 0.00004 -0.00003 -0.00019 0.00009 -0.00128 -0.00133 -0.00121 -0.00043 -0.00048 -0.00037 -0.00158 -0.00160 -0.00166 -0.00242 -0.00245 -0.00251 -0.00034 -0.00046 0.00051 0.00039 -0.00008 0.00005 0.00003 0.00024 -0.00002 -0.00015 0.00019 -0.00023 0.00000 -0.00020 -0.00012 0.00029 0.00082 0.00093 0.00057 0.00095 0.00106 0.00069 0.00078 0.00089 0.00053 0.00041 0.00027 0.00042 0.00046 0.00033 0.00048 0.00059 0.00046 0.00060 0.00019 0.00022 0.00027 0.00037 0.00040 0.00045 0.00084 0.00079 0.00091 0.00047 0.00041 0.00053 0.00017 0.00005 -0.00007 0.00010 0.00003 0.00003 -0.00004 -0.00007 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00005 -0.00008 0.00004 -0.00005 0.00001 0.00003 -0.00007 0.00007 0.00000 -0.00001 0.00008 0.00002 -0.00004 -0.00009 0.00004 0.00007 0.00000 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00004 0.00001 -0.00009 0.00007 0.00000 0.00004 -0.00013 0.00002 -0.00013 0.00020 0.00001 0.00004 -0.00001 0.00002 -0.00012 0.00007 -0.00004 -0.00012 -0.00084 -0.00082 -0.00091 -0.00039 -0.00037 -0.00046 -0.00024 -0.00032 -0.00031 -0.00070 -0.00078 -0.00077 -0.00008 -0.00003 0.00038 0.00043 -0.00019 -0.00025 0.00037 -0.00032 -0.00002 0.00004 0.00009 -0.00007 -0.00027 0.00041 0.00002 0.00016 -0.00060 -0.00061 -0.00050 -0.00061 -0.00061 -0.00050 -0.00058 -0.00058 -0.00047 -0.00013 -0.00008 -0.00011 -0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00046 0.00039 0.00039 -0.00016 -0.00023 -0.00023 0.00142 0.00125 0.00133 0.00128 0.00111 0.00119 0.00031 0.00014 -0.00015 0.00016 0.00003 0.00004 -0.00016 -0.00018 0.00011 -0.00007 -0.00004 -0.00012 0.00007 0.00004 -0.00006 0.00006 0.00000 0.00004 0.00000 0.00002 0.00000 0.00008 -0.00011 0.00008 0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00011 0.00003 0.00016 0.00006 0.00003 0.00004 -0.00001 0.00012 0.00002 -0.00003 -0.00001 -0.00009 0.00009 -0.00014 0.00018 -0.00005 -0.00002 -0.00006 -0.00004 0.00004 -0.00001 0.00023 -0.00003 0.00002 -0.00002 -0.00001 -0.00020 0.00011 0.00001 0.00002 -0.00013 -0.00009 0.00008 -0.00007 0.00003 0.00003 -0.00005 -0.00006 0.00011 -0.00001 0.00001 -0.00023 0.00006 -0.00010 0.00027 0.00004 0.00001 -0.00007 0.00006 -0.00008 0.00004 -0.00024 -0.00003 -0.00212 -0.00215 -0.00212 -0.00082 -0.00085 -0.00082 -0.00182 -0.00192 -0.00197 -0.00312 -0.00323 -0.00328 -0.00042 -0.00049 0.00089 0.00082 -0.00028 -0.00020 0.00041 -0.00008 -0.00004 -0.00011 0.00028 -0.00029 -0.00027 0.00021 -0.00011 0.00045 0.00022 0.00032 0.00007 0.00034 0.00044 0.00019 0.00021 0.00031 0.00006 0.00028 0.00019 0.00031 0.00044 0.00035 0.00047 0.00055 0.00047 0.00058 0.00065 0.00061 0.00066 0.00021 0.00017 0.00022 0.00226 0.00204 0.00224 0.00175 0.00153 0.00172 3.52424 3.49327 3.51000 3.52209 3.48984 3.51537 2.79468 2.81259 2.57589 2.61801 2.54529 2.62056 2.54700 2.58133 2.57774 2.25473 2.94588 2.08377 2.08308 2.91421 2.08147 2.08904 2.77939 2.09031 2.08844 2.08815 2.08442 2.08734 2.90196 2.90182 2.08019 2.09202 2.10940 2.00726 2.00864 1.99064 1.94790 1.88039 1.91440 1.92490 1.89833 1.89733 1.96006 1.88312 1.87215 1.91746 1.93480 1.89409 2.07032 2.05792 2.15494 1.94556 1.92382 1.89473 1.90302 1.90945 1.88628 1.94972 1.92641 1.91672 1.89712 1.88486 1.88745 2.20337 2.06693 2.01287 2.20145 2.06414 2.01755 1.89959 1.90604 1.88601 1.89769 1.96347 1.91040 1.89928 1.90441 1.89279 1.89872 1.96542 1.90249 3.14490 3.16162 1.82292 -0.29269 -2.35520 -1.37846 2.78911 0.72660 1.49260 -2.67486 -0.63734 -1.58858 0.52714 2.56466 -3.07228 0.07145 0.00850 -3.13096 3.13729 -0.00657 -0.00432 3.13336 -3.13424 0.00960 -0.00232 3.12834 0.01068 -3.12710 -0.00705 -3.13796 -3.01616 -0.90034 1.16261 -0.92662 1.18921 -3.03103 1.15258 -3.01478 -0.95183 -1.00833 1.10457 -3.09922 -3.10424 -0.99133 1.08806 1.08558 -3.08470 -1.00531 -2.06591 0.03699 2.14582 1.07219 -3.10810 -0.99927 -1.98368 0.11380 2.22552 1.14812 -3.03759 -0.92586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.007466 0.001928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705564e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 15 15 15 16 16 16 17 18 19 19 19 20 20 20 12 13 14 14 17 14 18 17 18 21 15 22 23 16 24 25 21 26 27 28 29 30 20 19 1.8648 1.8485 1.8575 1.8637 1.8467 1.8602 1.479 1.4885 1.363 1.3854 1.3469 1.3868 1.3478 1.366 1.3641 1.1931 1.5589 1.1027 1.1023 1.5421 1.1015 1.1054 1.4709 1.1061 1.1051 1.105 1.103 1.1046 1.5357 1.5356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 14 14 17 7 7 7 15 15 22 7 7 7 16 16 24 7 7 8 12 12 12 21 21 26 13 13 13 28 28 29 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 17 18 18 15 22 23 22 23 23 16 24 25 24 25 25 8 9 9 21 26 27 26 27 27 28 29 30 29 30 30 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 119.1926 119.8621 120.851 115.0041 115.0849 114.053 111.6071 107.7318 109.6862 110.2904 108.7664 108.7141 112.2984 107.9028 107.2558 109.8656 110.857 108.527 118.6229 117.9077 123.4692 111.4595 110.2285 108.5586 109.0364 109.4038 108.0875 111.7046 110.3742 109.8187 108.7045 107.9998 108.1389 126.2476 118.4247 115.3274 126.137 118.2696 115.591 108.8387 109.2078 108.0735 108.7262 112.5041 109.4425 108.8183 109.1143 108.453 108.7852 112.6152 109.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 11 21 15 2 -1 180.2033 -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 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 17 17 14 14 18 18 14 14 18 18 17 17 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 14 14 18 18 17 17 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 15 22 23 15 22 23 16 24 25 16 24 25 8 9 8 9 7 9 10 20 7 8 10 19 8 20 9 19 21 26 27 21 26 27 21 26 27 28 29 30 28 29 30 28 29 30 4 5 6 4 5 6 1 2 3 1 2 104.5673 -16.6467 -134.8213 -78.933 159.853 41.6785 85.624 -153.1478 -36.4039 -90.8401 30.3881 147.1319 -176.0045 4.122 0.4361 -179.4374 179.7691 -0.3649 -0.2708 179.5329 -179.5766 0.5565 -0.1488 179.2573 0.6274 -179.1815 -0.3979 -179.8179 -172.8259 -51.604 66.6084 -53.1108 68.1111 -173.6765 66.0263 -172.7518 -54.5395 -57.7891 63.2765 -177.5898 -177.8848 -56.8192 62.3145 62.1674 -176.767 -57.6332 -118.4051 2.0843 122.9087 61.4197 -178.0909 -57.2665 -113.7862 6.4033 127.3851 65.682 -174.1285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.8584999999999 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882177 0.000000 2.926634 2.885639 0.000000 5.878408 6.935858 5.083755 0.000000 6.936395 7.815928 6.927907 2.882148 0.000000 5.084548 6.928292 5.854191 2.926604 2.885678 0.000000 5.934563 4.977250 5.933526 5.934135 4.977276 5.933867 0.000000 5.104685 5.218110 5.098494 3.718632 2.911114 3.718140 2.344800 0.000000 3.718693 2.911037 3.718085 5.104421 5.218176 5.098687 2.344845 2.399545 0.000000 3.125429 4.036439 3.116165 3.125393 4.036456 3.116085 4.092673 2.399522 2.399524 0.000000 8.246361 5.694851 7.695093 9.954592 9.686234 10.389015 4.849296 6.937767 5.412378 7.743973 0.000000 6.230499 4.675099 6.226057 7.162893 6.414419 7.167098 1.445276 3.685024 2.767344 4.999789 3.500327 0.000000 7.167745 6.428833 7.165266 6.202400 4.641577 6.205304 1.463051 2.749172 3.692238 4.989646 5.662236 2.499726 0.000000 4.767998 4.254138 4.765133 4.767822 4.254373 4.765455 1.401141 1.347600 1.347450 2.691531 5.676603 2.482002 2.481976 0.000000 6.887506 4.888630 6.247113 7.493988 7.091662 8.036386 2.446730 4.435521 3.402860 5.581224 2.630722 1.525070 3.299730 3.290898 0.000000 7.393035 7.070993 7.927054 6.651057 4.621990 6.004721 2.443023 3.209660 4.368740 5.410663 6.653731 3.377502 1.516630 3.190062 4.532395 0.000000 4.342560 5.037413 4.333677 2.724085 2.799227 2.719947 3.537789 1.342762 2.681039 1.342760 7.809854 4.735285 4.091416 2.253303 5.402316 4.444347 0.000000 2.724157 2.799168 2.719822 4.342242 5.037485 4.333893 3.537876 2.681089 1.342814 1.342758 6.585948 4.109206 4.735140 2.253279 4.649145 5.288539 2.244186 0.000000 1.810748 1.808676 1.809807 5.279023 6.402527 5.268701 4.757857 4.171751 2.413075 2.413093 6.851745 4.994202 6.074867 3.620641 5.376886 6.634041 3.612877 1.490662 0.000000 5.279427 6.402434 5.268281 1.810589 1.808741 1.809935 4.757812 2.413075 4.171712 2.413019 9.210760 6.070516 4.968538 3.620737 6.722552 5.132442 1.490673 3.612834 4.826087 0.000000 7.564263 5.192080 6.971665 8.857291 8.538939 9.332673 3.751575 5.819858 4.446425 6.748943 1.160315 2.482770 4.583956 4.591071 1.470408 5.665016 6.727136 5.662785 6.105861 8.101995 0.000000 7.082470 5.582583 7.291613 8.013814 6.940161 7.825801 2.088174 4.399173 3.759117 5.924007 3.557084 1.098771 2.597813 3.333255 2.151988 3.185411 5.548136 5.089104 5.979729 6.801390 2.720915 0.000000 5.503241 3.865128 5.794126 7.360238 6.825653 7.133068 2.114358 3.977677 2.470270 4.820686 3.547381 1.097996 3.372893 2.669118 2.172399 3.987261 4.815230 3.754567 4.399573 6.237327 2.720951 1.737031 0.000000 7.401680 6.823781 7.120465 5.519637 3.933126 5.876941 2.124179 2.523387 3.989722 4.854055 6.340940 3.327127 1.096620 2.695041 3.827237 2.163321 3.800994 4.835260 6.249519 4.455238 5.217873 3.597520 4.203330 0.000000 8.030323 6.978284 7.894485 7.144312 5.602220 7.295903 2.108118 3.789227 4.435704 5.963680 5.204999 2.571880 1.096991 3.365674 3.082397 2.138627 5.123993 5.588264 6.842998 6.011069 4.198160 2.364080 3.597599 1.748294 0.000000 7.740261 5.884902 6.951233 7.583260 6.988070 8.313984 2.691749 4.611771 4.113406 6.074157 3.166057 2.161299 3.060526 3.691236 1.096624 4.425828 5.689477 5.320057 6.199288 6.868729 2.104411 2.503183 3.077373 3.427480 2.590299 0.000000 6.311370 4.271350 5.316790 6.845638 6.847022 7.643116 2.698345 4.183726 2.953490 4.970783 3.163596 2.162167 3.732498 3.078348 1.096669 5.038487 4.945555 4.030638 4.665188 6.279033 2.102331 3.064275 2.548986 4.037665 3.746660 1.755709 0.000000 7.433531 6.979363 8.214384 7.488268 5.579701 6.623416 2.696029 3.901693 4.539666 5.871968 6.308836 3.203337 2.166383 3.579544 4.522617 1.095246 5.083561 5.557051 6.768010 5.913716 5.436229 2.753045 3.651531 3.078035 2.504088 4.563392 5.170545 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97492 1.01075 1.09568 0.90673 1.79702 1.80030 1.78983 0.22759 0.22727 0.22837 0.85267 0.89505 0.75918 0.78536 0.88519 0.63354 0.74387 1.22396 0.97504 1.01022 1.09785 0.89634 1.78429 1.79995 1.80293 0.22902 0.22717 0.22706 0.68637 0.89240 0.92863 0.51362 0.87141 0.92151 0.74387 1.22396 0.97492 1.01074 1.09560 0.90680 1.80124 1.79849 1.78743 0.22712 0.22748 0.22863 0.90797 0.87134 0.72793 0.87442 0.85035 0.57934 0.74387 1.22396 0.97492 1.01075 1.09565 0.90678 1.79902 1.80172 1.78640 0.22740 0.22708 0.22876 0.87854 0.91409 0.71433 0.85938 0.87971 0.56517 0.74387 1.22397 0.97501 1.01025 1.09746 0.89557 1.80378 1.78010 1.80335 0.22679 0.22947 0.22704 0.94173 0.63189 0.93383 0.93104 0.44889 0.93231 0.74387 1.22396 0.97492 1.01074 1.09573 0.90675 1.79361 1.80281 1.79073 0.22802 0.22695 0.22825 0.80765 0.92838 0.77121 0.75272 0.90372 0.64658 1.15915 0.83108 0.81837 0.70725 0.95562 0.96763 1.16599 0.04602 0.04490 0.40420 1.15968 0.83024 0.88995 0.72335 0.92660 1.15672 0.87885 -0.12236 0.26493 0.28160 1.15968 0.83025 0.88932 0.72170 1.11156 0.96797 0.88368 0.19633 -0.05700 0.28878 1.15969 0.83026 0.89134 0.71975 1.08056 0.99829 0.88316 0.11278 -0.05289 0.25723 1.16038 0.82964 0.95037 0.72982 1.04320 0.87134 0.82328 0.16017 0.19790 0.21300 1.17424 0.81424 0.73466 0.63999 0.79759 0.96735 0.90337 0.06260 0.22170 0.11375 1.17426 0.81424 0.73752 0.61675 0.97178 0.75141 0.93706 0.16488 0.06101 0.13916 1.17430 0.81421 0.77976 0.23520 0.88322 0.88893 0.80655 0.05688 0.13728 0.17806 1.17420 0.81420 0.73114 0.62239 0.85473 0.94439 0.91431 0.09608 0.16010 0.10220 1.17420 0.81434 0.72729 0.67215 0.93655 0.92408 0.87284 0.22052 0.20757 0.12420 1.17434 0.81408 0.78165 0.22314 0.90337 0.89514 0.77976 -0.17936 0.11257 0.19236 1.17434 0.81408 0.78173 0.22370 0.88804 0.91038 0.77957 0.22625 -0.30370 0.20165 1.17460 0.81364 0.68835 1.21202 0.78914 0.90335 0.79186 0.20028 0.21623 0.16444 1.17460 0.81363 0.68875 1.21072 0.88403 0.80563 0.79406 0.21456 0.20237 0.16402 1.17460 0.81378 0.78314 0.31403 0.92442 0.81669 0.79629 0.13723 0.19698 0.20628 0.51555 0.23331 0.50972 0.20182 0.51315 0.22656 0.51835 0.25921 0.50892 0.24065 0.50638 0.21050 0.51360 0.27017 0.51180 0.22830 0.51276 0.25863 -0.6922 -4.8424 -0.2318 4.8971 -198.5532 -163.0252 -158.9814 13.6214 0.0413 1.0835 -25.0333 10.4947 14.5386 13.6214 0.0413 1.0835 -56.0590 -156.0934 -1.3111 -107.6907 -84.5329 -21.0887 -84.1622 -34.4501 -1.8374 3.7667 -9120.1263 -5139.0552 -1037.4841 439.3829 -13.7841 195.7982 85.2833 -98.1972 76.3879 -2099.9066 -1359.9949 -1026.9851 4.5875 -31.8604 77.3898 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 0 402.8584999999999 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020008 0.000000 3.034282 3.011947 0.000000 5.993793 6.920715 4.942477 0.000000 6.996137 7.899621 6.937556 3.017333 0.000000 5.052447 6.989555 5.677882 3.033887 3.013866 0.000000 5.910563 5.008213 6.082009 5.978549 5.024139 6.034879 0.000000 5.132755 5.279488 5.169068 3.765068 2.933888 3.808279 2.363586 0.000000 3.718216 2.932402 3.846843 5.133192 5.281909 5.158841 2.355968 2.441676 0.000000 3.188731 4.078218 3.085644 3.147234 4.080121 3.114317 4.107522 2.419872 2.417793 0.000000 8.092012 5.530123 7.943198 10.075316 9.849210 10.470736 4.920536 7.035158 5.396330 7.773130 0.000000 6.135261 4.656706 6.407400 7.225958 6.488087 7.242090 1.478970 3.724359 2.750607 5.005656 3.535840 0.000000 7.176880 6.487455 7.328587 6.290997 4.706570 6.364165 1.488454 2.790711 3.737600 5.040543 5.778518 2.559351 0.000000 4.798385 4.311145 4.914484 4.835371 4.312654 4.877999 1.363045 1.385425 1.386801 2.744513 5.703352 2.460231 2.480762 0.000000 6.554370 4.452101 6.188965 7.493376 7.237912 8.043898 2.513063 4.468179 3.172848 5.437239 2.663858 1.558890 3.529769 3.209723 0.000000 7.532728 7.252927 8.222382 6.997527 4.918226 6.429654 2.517041 3.460500 4.539677 5.667128 6.596980 3.351617 1.542121 3.337832 4.665109 0.000000 4.400786 5.100894 4.344665 2.764693 2.819525 2.771107 3.555669 1.346930 2.720316 1.365958 7.888304 4.763240 4.136876 2.304590 5.365702 4.714567 0.000000 2.759014 2.819175 2.776170 4.367826 5.104013 4.362240 3.552684 2.723053 1.347777 1.364113 6.568244 4.097254 4.788134 2.307503 4.419404 5.507146 2.290318 0.000000 1.864786 1.848485 1.857492 5.299435 6.495875 5.267400 4.832561 4.258107 2.476877 2.455276 6.837745 5.031865 6.183002 3.727626 5.123064 6.885797 3.688722 1.535575 0.000000 5.357826 6.490039 5.222422 1.863723 1.846730 1.860233 4.841360 2.478228 4.255280 2.453321 9.362615 6.165809 5.082020 3.726380 6.787741 5.493709 1.535657 3.686018 4.907061 0.000000 7.324734 4.897676 7.083903 8.911731 8.678025 9.370176 3.804966 5.877235 4.340858 6.696963 1.193119 2.504241 4.723646 4.565535 1.470850 5.666498 6.746340 5.550962 5.983292 8.203561 0.000000 7.084707 5.661391 7.505833 8.066048 6.991845 7.962097 2.096800 4.435997 3.800140 5.971787 3.541982 1.102660 2.575276 3.323982 2.199585 3.074415 5.592752 5.136036 6.091947 6.906280 2.718659 0.000000 5.402577 4.005735 6.072704 7.415883 6.818998 7.116045 2.121523 3.976144 2.511722 4.828974 3.660344 1.102321 3.362180 2.652852 2.179658 3.854756 4.816418 3.780488 4.505318 6.281845 2.795104 1.791909 0.000000 7.300433 6.810007 7.188284 5.489410 3.839890 5.849702 2.106342 2.396232 3.949934 4.766877 6.590401 3.416817 1.101462 2.594745 4.155145 2.178478 3.685165 4.779809 6.259699 4.398536 5.477109 3.608816 4.197589 0.000000 8.003874 6.956051 7.968423 7.111035 5.620340 7.425115 2.100867 3.766328 4.412441 5.937191 5.326172 2.650939 1.105433 3.299379 3.319887 2.194082 5.097544 5.564381 6.876767 6.054971 4.346198 2.384395 3.646516 1.791364 0.000000 7.338818 5.318124 6.673423 7.428363 7.098374 8.282813 2.715727 4.564920 3.777823 5.802944 3.202874 2.201365 3.345870 3.515376 1.106104 4.671143 5.547161 4.964185 5.810605 6.844593 2.109067 2.597339 3.096326 3.816877 2.901896 0.000000 5.780266 3.539801 5.151028 6.907554 7.072584 7.594093 2.805830 4.256795 2.593768 4.762892 3.209846 2.179009 4.046661 3.010239 1.105129 5.234647 4.912905 3.670809 4.213017 6.368144 2.112997 3.094993 2.459591 4.486423 4.053546 1.789917 0.000000 7.627999 7.199376 8.550653 7.865902 5.919338 7.129058 2.787684 4.189242 4.745743 6.181601 6.115824 3.132148 2.204428 3.760128 4.558897 1.104987 5.404565 5.820044 7.062916 6.328783 5.320239 2.606046 3.486749 3.107834 2.574245 4.728275 5.238232 0.000000 6.948019 7.102338 7.856421 6.430859 4.252239 5.501197 2.808845 3.032038 4.356317 5.099679 7.257598 3.827550 2.186135 3.186615 5.205193 1.103019 4.119870 5.113504 6.507105 4.777286 6.289352 3.780780 4.107016 2.502367 3.106475 5.326638 5.590260 1.794260 0.000000 8.570364 8.321781 9.174192 7.494562 5.130940 7.001791 3.463125 4.222157 5.563771 6.539100 7.339175 4.287049 2.180200 4.294300 5.482710 1.104575 5.464051 6.494281 7.915097 6.031918 6.445641 3.871593 4.887713 2.530009 2.516866 5.321930 6.122283 1.787571 1.787553 0.000000 0.2037692 0.1458234 0.0983164 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= 261 262 262 262 262 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 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 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= 14196 NPrTT= 67623 LenC2= 11272 LenP2D= 33019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.67D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 257 257 258 258 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3418.81279874063 -3418.77935357392 0.033445166707 -3419.00616096174 -0.226807387819 -3418.97319378889 0.032967172844 -3419.09793765703 -0.124743868138 -3419.13231739166 -0.034379734629 -3419.13311231215 -0.000794920486 -3419.13338883844 -0.000276526293 -3419.13343213668 -0.000043298241 -3419.13343597821 -0.000003841532 -3419.13376319479 -0.000327216576 -3419.13376384026 -0.000000645470 -3419.13376339459 0.000000445672 -3419.13376411652 -0.000000721930 -3419.13376415060 -0.000000034084 -3419.13376415317 -0.000000002570 -3419.13376415348 -0.000000000313 -3419.13376415352 -0.000000000033 -3419.13376415355 -0.000000000033 -3419.13376415 19 3.409722895251e+03 -1.338591594675e+04 3.910383863967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510481. IVT= 251002 IEndB= 251002 NGot= 4160749568 MDV= 3429865916 LenX= 3429865916 LenY= 3429789299 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72313925e-01 -1.90513160e+00 -9.12038114e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 17 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018606416 0.001332584 -0.020613322 -0.025318824 -0.001713934 -0.003050004 0.012224929 0.004702397 0.024803350 0.005114337 0.014974818 0.022880884 -0.010670645 -0.023479890 -0.000378755 0.011770048 0.011831435 -0.022253944 0.027636400 0.015116874 0.007684557 0.017577883 -0.008951370 0.003106590 -0.001788943 0.019714389 -0.000669464 0.012672009 0.008468388 0.001112451 -0.065933119 0.029311813 -0.009835530 -0.009079488 0.005022812 -0.015946142 0.002641889 -0.008465684 0.001888462 -0.056105473 -0.037353254 -0.005526769 -0.008895525 0.006711726 0.008087488 0.003617379 -0.007757120 -0.008024441 -0.003106958 -0.016273902 0.001170943 -0.016383657 0.004059355 -0.003246412 -0.001890927 0.020571352 -0.001851639 0.018181033 -0.008884562 0.003233729 0.064477672 -0.029337896 0.011582169 -0.000418104 -0.006143199 -0.001358018 0.004825251 0.004717128 0.002508218 0.005846785 0.002786633 0.002064520 -0.007395427 0.003338546 0.001886599 -0.002019686 -0.005507971 0.003410975 0.002879966 0.005290838 0.001643665 -0.004848668 0.001002855 -0.004659543 0.005340539 0.001915451 0.000949085 0.000442906 -0.007000611 -0.000599702 0.065933119 0.016379112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3419.15814528310 -3419.15816133139 -0.000016048281 -3419.15816134154 -0.000000010157 -3419.15816148548 -0.000000143938 -3419.15816156654 -0.000000081062 -3419.15816157845 -0.000000011911 -3419.15816157956 -0.000000001102 -3419.15816157957 -0.000000000010 -3419.15816157957 -0.000000000003 -3419.15816158 9 3.408394095809e+03 -1.331120615678e+04 3.873999724068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510481. IVT= 251002 IEndB= 251002 NGot= 4160749568 MDV= 3429865916 LenX= 3429865916 LenY= 3429789299 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734664 -100.734318 -100.732830 -100.732584 -100.732467 -100.732465 -14.086825 -14.056434 -14.056114 -14.048818 -14.029874 -10.096112 -10.096100 -10.058072 -10.042033 -10.041885 -9.983848 -9.970518 -9.967502 -9.965197 -9.917190 -9.213330 -9.213035 -9.211358 -9.211125 -9.211035 -9.211018 -7.040233 -7.039958 -7.038230 -7.038015 -7.037980 -7.037942 -7.024987 -7.024683 -7.024540 -7.024215 -7.023067 -7.022850 -7.022760 -7.022745 -7.022700 -7.022425 -7.022274 -7.022236 -1.003546 -0.935398 -0.900512 -0.871533 -0.855043 -0.853657 -0.851197 -0.774966 -0.773849 -0.773210 -0.772917 -0.759022 -0.726521 -0.695630 -0.677733 -0.644975 -0.620724 -0.567390 -0.561422 -0.556687 -0.513125 -0.500255 -0.476404 -0.472024 -0.461327 -0.453616 -0.445793 -0.439879 -0.434639 -0.429979 -0.424065 -0.418605 -0.410076 -0.387621 -0.372546 -0.362880 -0.355775 -0.350638 -0.342012 -0.337331 -0.315963 -0.314271 -0.313541 -0.311790 -0.310221 -0.307890 -0.304427 -0.303529 -0.299252 -0.292274 -0.288909 -0.285648 -0.285026 -0.274281 -0.273854 -0.255136 -0.250883 -0.246287 -0.137863 -0.117977 -0.099535 -0.098715 -0.059916 -0.051288 -0.045972 -0.032058 -0.024412 -0.021527 0.037249 0.050675 0.052273 0.063479 0.073153 0.085449 0.093177 0.101618 0.109178 0.119328 0.123288 0.136117 0.143909 0.148463 0.153408 0.161072 0.167354 0.171919 0.174479 0.193972 0.202442 0.212654 0.224703 0.230617 0.247689 0.254566 0.265198 0.268396 0.270222 0.286825 0.290109 0.293895 0.303444 0.306100 0.311563 0.319415 0.324683 0.335123 0.347084 0.357906 0.366580 0.373791 0.375430 0.383074 0.392289 0.417084 0.423980 0.427002 0.431600 0.435609 0.439071 0.453330 0.468025 0.483345 0.503562 0.516197 0.520720 0.540910 0.547201 0.554947 0.562149 0.568523 0.594432 0.604323 0.613110 0.617166 0.625191 0.633697 0.644703 0.653688 0.661087 0.667197 0.680289 0.689268 0.700971 0.713338 0.723462 0.725061 0.730491 0.741493 0.747630 0.756019 0.757935 0.774308 0.780304 0.794142 0.809618 0.820901 0.841008 0.867030 0.873663 0.882213 0.904318 0.924455 0.937013 0.945789 0.956748 0.985199 0.990530 0.995101 1.027101 1.041286 1.056969 1.075734 1.078490 1.087885 1.123833 1.145901 1.159682 1.211948 1.219763 1.250812 1.293341 1.339976 1.414656 1.453362 1.481021 1.504489 5.837565 5.843300 5.844481 5.844932 5.863180 5.869053 5.874157 5.876507 5.879413 5.880311 5.886563 5.887328 5.888460 5.890620 5.892359 5.894595 5.899910 5.901007 8.571640 8.646112 8.665675 8.694822 8.717684 8.745434 22.348259 22.400568 22.410997 22.430895 22.492390 22.496834 22.516654 22.537266 22.602515 22.622562 31.429427 31.468352 31.484629 31.525323 31.527464 217.447186 217.531225 217.543346 217.572892 217.601238 217.633363 137.016879 137.016870 137.016928 137.016928 137.016922 137.016922 22.045575 22.044076 22.044178 22.044185 22.047937 15.960677 15.961188 15.956070 15.955203 15.955242 15.958276 15.958702 15.956669 15.949511 15.956991 21.398379 21.398314 21.398502 21.398484 21.398462 21.398456 20.478091 20.477969 20.478320 20.478290 20.478164 20.478219 20.498110 20.498063 20.498710 20.498703 20.498203 20.498164 20.498135 20.498161 20.498738 20.498761 20.498807 20.498854 1.797078 1.889564 2.021240 2.145508 2.324674 2.243965 2.233337 3.131443 3.118618 3.144893 3.149401 1.547041 1.615424 2.092401 1.880833 1.883990 1.640478 2.002070 2.327852 1.784246 1.489387 1.326678 1.694643 1.419701 1.537741 1.288035 1.983725 1.638546 1.593185 1.958777 2.149979 1.368019 1.486758 1.266510 1.173126 1.455994 1.759574 1.407471 1.527726 1.309845 1.978717 2.279056 2.305021 2.019629 2.344000 1.817402 2.006365 1.805115 2.375904 2.361171 2.449470 2.508670 2.506302 2.631647 2.641036 2.140597 2.175009 1.905473 2.127465 2.102261 3.071742 3.016556 2.693798 2.694980 2.479086 1.816162 1.867246 2.394669 2.170715 1.584897 1.306760 1.523384 1.343104 1.719712 1.541697 1.802732 1.455282 1.802274 1.486890 1.479176 1.365182 1.756468 1.199896 2.019627 1.242267 1.386436 1.852680 1.836263 1.823799 1.244445 1.533091 1.353996 1.768159 1.522879 2.232866 2.076503 1.645396 1.776756 1.960624 1.862009 1.968134 1.793570 1.846348 1.851259 2.008489 1.591765 1.893641 1.571313 1.815066 2.768070 2.086685 2.245120 2.641744 2.015145 1.828420 2.405184 1.799125 1.817028 1.961884 3.450008 1.993122 2.017737 2.398492 3.529061 2.231359 3.008743 3.011437 2.814868 3.089006 3.176140 2.532072 2.819919 2.538767 2.370305 2.580780 2.844208 2.786470 2.601497 2.747713 2.846818 2.924460 2.847254 2.983471 2.614279 2.983251 2.923006 2.975903 2.944273 3.044341 3.050093 2.864080 2.884184 2.952431 3.201188 2.787863 2.851691 2.786909 3.018672 3.063023 3.450503 3.053345 3.257064 3.594137 3.034438 3.058548 3.653025 3.419481 3.427276 2.785029 3.231299 3.004844 2.865078 3.123153 2.721915 2.758380 3.004907 2.999816 3.282634 2.921026 3.343756 3.852059 3.554455 3.867115 3.316088 4.262482 4.049280 16.520106 16.522227 16.522533 16.524600 16.543712 16.529737 16.532373 16.513955 16.533559 16.518363 16.552391 16.562530 16.551753 16.538516 16.550311 16.532857 16.551294 16.540886 34.760524 34.794288 34.775346 34.780998 34.797760 34.815529 57.405504 57.412592 57.401998 57.417035 57.404098 57.384248 57.381189 57.400224 57.382565 57.381635 80.074843 80.061630 80.071532 80.070198 80.069082 561.665856 561.758386 561.770117 561.802343 561.835370 561.870416 3.408394095809D+03 PT6572.500S 2017-04-30T19:46:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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0.00731 0.00010 -0.00137 0.00783 0.00007 -0.01844 -0.00393 0.00337 0.00509 0.00181 0.00297 -0.00033 0.01181 0.00125 -0.00129 -0.00888 -0.00023 -0.04954 -0.00143 -0.00827 -0.00731 -0.01361 0.01301 -0.03479 -0.00588 0.01698 -0.01613 -0.06494 0.01856 -0.01146 0.04870 -0.12350 0.01907 -0.00115 -0.00594 0.01427 0.01733 0.01019 -0.01001 -0.00036 -0.00158 -0.00155 -0.00292 0.00247 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74388 1.22395 0.97505 1.01093 1.09757 0.91183 1.79827 1.80107 1.78695 0.22758 0.22742 0.22886 0.86753 0.90228 0.71905 0.83360 0.91360 0.61186 0.74388 1.22396 0.97510 1.01047 1.09922 0.90335 1.78211 1.80123 1.80311 0.22934 0.22717 0.22710 0.65643 0.90712 0.93022 0.51358 0.90315 0.93471 0.74388 1.22395 0.97504 1.01090 1.09814 0.91002 1.79885 1.79957 1.78791 0.22749 0.22750 0.22871 0.87532 0.88368 0.73226 0.84296 0.87892 0.62572 0.74388 1.22395 0.97504 1.01094 1.09752 0.91146 1.80032 1.80101 1.78498 0.22747 0.22728 0.22909 0.89281 0.90330 0.69321 0.89738 0.88580 0.57490 0.74387 1.22396 0.97507 1.01046 1.09918 0.90209 1.80372 1.77967 1.80314 0.22691 0.22960 0.22711 0.93947 0.62460 0.93050 0.94085 0.47642 0.93560 0.74388 1.22395 0.97504 1.01092 1.09784 0.91073 1.79485 1.80114 1.79032 0.22806 0.22725 0.22845 0.82145 0.90527 0.76364 0.79251 0.88651 0.67321 1.15917 0.83104 0.82055 0.71599 0.95981 0.96809 1.15134 0.05307 0.05003 0.39527 1.15971 0.83026 0.88737 0.73859 0.91165 1.14999 0.87976 -0.10759 0.28290 0.28874 1.15971 0.83027 0.88617 0.73797 1.11442 0.94423 0.88565 0.21602 -0.04768 0.30536 1.15975 0.83023 0.89206 0.73981 1.06302 0.99068 0.87948 0.11272 -0.02311 0.27080 1.16046 0.82960 0.95542 0.75207 1.03699 0.84591 0.82082 0.16536 0.21467 0.22395 1.17433 0.81421 0.73688 0.65207 0.78468 0.94636 0.90043 0.07338 0.18048 0.12559 1.17433 0.81424 0.73672 0.63971 0.97979 0.72696 0.92386 0.18591 0.05796 0.12495 1.17436 0.81425 0.77992 0.24921 0.87840 0.87416 0.80019 0.04376 0.12797 0.18263 1.17423 0.81422 0.72863 0.64116 0.84662 0.94799 0.90265 0.08469 0.17049 0.10856 1.17424 0.81438 0.72655 0.68087 0.93288 0.91648 0.86229 0.21902 0.20104 0.12384 1.17442 0.81414 0.78058 0.26462 0.88979 0.88089 0.77140 -0.18168 0.14354 0.19961 1.17441 0.81414 0.78067 0.26275 0.87789 0.89402 0.77102 0.21875 -0.27329 0.20526 1.17480 0.81364 0.69526 1.17377 0.75948 0.87645 0.75978 0.18766 0.17202 0.17062 1.17480 0.81363 0.69545 1.17400 0.86128 0.77270 0.76113 0.17624 0.18453 0.16948 1.17465 0.81381 0.78715 0.32865 0.92455 0.79298 0.78695 0.11981 0.20978 0.21089 0.51355 0.24082 0.50852 0.21535 0.50904 0.22234 0.51473 0.26446 0.50375 0.24516 0.49972 0.20033 0.50996 0.27444 0.50829 0.24321 0.50780 0.26162 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 Cl Cl Cl Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H 0.118725 0.128737 0.129189 0.119648 0.127781 0.124969 -0.104356 -0.021386 -0.032113 0.084545 -0.005247 -0.388408 -0.364425 0.075140 -0.419229 -0.651599 0.262715 0.274371 -0.783482 -0.783237 -0.149241 0.245629 0.276129 0.268615 0.220817 0.251086 0.299953 0.215597 0.248495 0.230582 0.00000 -3.27116163e-01 -1.97285091e+00 -1.13839379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8314 -5.0145 -0.2894 5.0912 -200.9683 -161.5463 -159.1071 12.6489 -1.0577 1.9494 -27.0944 12.3276 14.7668 12.6489 -1.0577 1.9494 -50.3508 -173.4700 -19.0544 -109.4437 -79.8930 -17.7798 -85.2359 -37.1368 -10.3747 0.4029 -9437.4257 -5161.3641 -1056.3304 402.4082 -146.1057 188.7741 8.2954 -163.6443 -15.2859 -2136.9801 -1394.8330 -1036.0907 -8.4339 -50.9644 79.8378 0 -3419.1581616 3.954E-9 2.251E-5 -20.1439973,9.1652548,10.9787425,9.4041768,-0.786357,1.4492945 C01 [X(C10H9Cl6N5)] -0.3271162 -1.9728509 -0.1138394 @ 0.000013379 0.000007264 -0.000025809 -0.000033251 -0.000005117 0.000001201 0.000012476 0.000003533 0.000017434 0.000010678 0.000014860 0.000027454 -0.000015034 -0.000020645 -0.000007840 0.000008853 0.000013013 -0.000019742 -0.000033758 -0.000044258 -0.000035940 -0.000003071 0.000015200 0.000010063 -0.000005909 -0.000019887 -0.000008944 -0.000039554 -0.000004684 -0.000018634 -0.000070427 0.000031957 -0.000009295 0.000053666 -0.000011457 0.000021131 -0.000014466 0.000057553 0.000007646 0.000026565 0.000033751 0.000012254 -0.000020018 -0.000003296 -0.000044351 -0.000004788 -0.000013911 0.000000958 -0.000001910 -0.000003638 -0.000011598 0.000046707 0.000001694 0.000041886 0.000009759 -0.000003071 0.000008260 -0.000001779 0.000003345 -0.000021038 0.000079690 -0.000042738 0.000033126 -0.000006494 -0.000001364 -0.000002789 -0.000012494 0.000008062 0.000004878 0.000012025 -0.000000930 -0.000010136 -0.000003774 -0.000015723 0.000013940 -0.000004046 -0.000008871 0.000017984 0.000005455 0.000003345 0.000011449 -0.000000759 -0.000000783 -0.000009657 -0.000001198 0.000006561 -0.000004367 -0.000006520 0.000000236 0.000000476 402.8584999999999 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000032698 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H9Cl6N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.8584999999999 0 1 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26383.inp" -scrdir="/scratch/" chk=000032698-Freq.chk nprocshared=8 mem=31GB #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 000032698 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 35 35 35 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000259 0.000075 0.093504 0.031390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.637675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2609.6541418181 276 612 276 103 103 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 0 402.8584999999999 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020007 0.000000 3.034282 3.011947 0.000000 5.993792 6.920715 4.942477 0.000000 6.996137 7.899621 6.937556 3.017334 0.000000 5.052447 6.989555 5.677881 3.033887 3.013867 0.000000 5.910563 5.008213 6.082008 5.978549 5.024139 6.034879 0.000000 5.132754 5.279488 5.169068 3.765069 2.933888 3.808279 2.363586 0.000000 3.718216 2.932402 3.846843 5.133193 5.281910 5.158842 2.355968 2.441676 0.000000 3.188731 4.078218 3.085643 3.147234 4.080121 3.114317 4.107521 2.419871 2.417793 0.000000 8.092012 5.530123 7.943198 10.075317 9.849210 10.470737 4.920536 7.035159 5.396330 7.773130 0.000000 6.135261 4.656706 6.407400 7.225958 6.488087 7.242091 1.478970 3.724359 2.750606 5.005656 3.535839 0.000000 7.176879 6.487455 7.328586 6.290997 4.706570 6.364166 1.488454 2.790712 3.737600 5.040542 5.778518 2.559351 0.000000 4.798385 4.311144 4.914484 4.835371 4.312654 4.877999 1.363045 1.385425 1.386801 2.744512 5.703352 2.460231 2.480762 0.000000 6.554370 4.452101 6.188965 7.493376 7.237912 8.043898 2.513063 4.468179 3.172848 5.437238 2.663858 1.558890 3.529768 3.209723 0.000000 7.532729 7.252927 8.222382 6.997528 4.918226 6.429655 2.517042 3.460501 4.539677 5.667128 6.596980 3.351618 1.542121 3.337832 4.665109 0.000000 4.400785 5.100894 4.344664 2.764693 2.819526 2.771108 3.555668 1.346929 2.720315 1.365958 7.888304 4.763240 4.136876 2.304590 5.365701 4.714567 0.000000 2.759015 2.819175 2.776170 4.367826 5.104013 4.362240 3.552683 2.723052 1.347777 1.364113 6.568244 4.097253 4.788133 2.307503 4.419404 5.507146 2.290318 0.000000 1.864786 1.848485 1.857492 5.299435 6.495875 5.267399 4.832561 4.258107 2.476877 2.455276 6.837746 5.031865 6.183001 3.727626 5.123064 6.885797 3.688721 1.535575 0.000000 5.357826 6.490039 5.222421 1.863724 1.846731 1.860234 4.841360 2.478228 4.255280 2.453321 9.362615 6.165810 5.082020 3.726380 6.787740 5.493709 1.535657 3.686018 4.907061 0.000000 7.324734 4.897676 7.083903 8.911731 8.678025 9.370177 3.804966 5.877235 4.340857 6.696962 1.193119 2.504240 4.723645 4.565535 1.470850 5.666497 6.746339 5.550962 5.983292 8.203560 0.000000 7.084707 5.661392 7.505833 8.066048 6.991846 7.962098 2.096800 4.435998 3.800140 5.971787 3.541981 1.102661 2.575276 3.323983 2.199585 3.074415 5.592752 5.136036 6.091948 6.906280 2.718659 0.000000 5.402577 4.005735 6.072705 7.415883 6.818998 7.116045 2.121522 3.976144 2.511721 4.828974 3.660345 1.102321 3.362180 2.652852 2.179658 3.854756 4.816418 3.780487 4.505318 6.281845 2.795104 1.791910 0.000000 7.300433 6.810007 7.188284 5.489411 3.839890 5.849702 2.106342 2.396233 3.949934 4.766876 6.590401 3.416818 1.101462 2.594745 4.155145 2.178478 3.685165 4.779809 6.259699 4.398536 5.477108 3.608816 4.197588 0.000000 8.003874 6.956050 7.968422 7.111036 5.620340 7.425116 2.100867 3.766329 4.412440 5.937191 5.326172 2.650939 1.105433 3.299379 3.319886 2.194083 5.097544 5.564381 6.876767 6.054971 4.346197 2.384394 3.646516 1.791364 0.000000 7.338818 5.318124 6.673423 7.428363 7.098373 8.282813 2.715726 4.564920 3.777822 5.802943 3.202874 2.201365 3.345870 3.515376 1.106104 4.671143 5.547161 4.964184 5.810605 6.844592 2.109066 2.597339 3.096326 3.816877 2.901895 0.000000 5.780266 3.539801 5.151028 6.907555 7.072585 7.594094 2.805831 4.256796 2.593768 4.762892 3.209846 2.179009 4.046661 3.010240 1.105129 5.234648 4.912905 3.670809 4.213017 6.368145 2.112997 3.094993 2.459592 4.486423 4.053546 1.789917 0.000000 7.627999 7.199376 8.550653 7.865903 5.919338 7.129059 2.787685 4.189242 4.745743 6.181601 6.115825 3.132149 2.204428 3.760128 4.558897 1.104987 5.404566 5.820044 7.062916 6.328783 5.320239 2.606046 3.486749 3.107834 2.574246 4.728275 5.238233 0.000000 6.948019 7.102338 7.856421 6.430859 4.252239 5.501197 2.808845 3.032037 4.356316 5.099679 7.257598 3.827551 2.186135 3.186614 5.205193 1.103020 4.119870 5.113503 6.507104 4.777286 6.289352 3.780781 4.107016 2.502367 3.106476 5.326638 5.590261 1.794261 0.000000 8.570364 8.321780 9.174192 7.494563 5.130940 7.001792 3.463126 4.222157 5.563771 6.539100 7.339175 4.287050 2.180200 4.294300 5.482710 1.104575 5.464051 6.494280 7.915097 6.031918 6.445640 3.871593 4.887712 2.530009 2.516867 5.321930 6.122284 1.787570 1.787553 0.000000 C10H9Cl6N5 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 0 402.8584999999999 AuxInfo=1/0/N:16,13,15,21,12,17,18,14,20,19,4,5,6,1,2,3,11,10,8,9,7/E:(6,7)(9,10)(11,12,13,14,15,16)(19,20)/CRV:4.2,6.3,7.3,8.3,17.1,18.2,19.2,20.2/rA:30ClClClClClClNN2N2N2N1CCC3CCC3C3CCC2HHHHHHHHH/rB:;;;;;;;;;;s7;s7;s7s8s9;s12;s13;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11s15;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2037692 0.1458234 0.0983164 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= 14196 NPrTT= 67623 LenC2= 11272 LenP2D= 33019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.67D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 257 257 257 257 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3418.84070678278 -3418.71663216125 0.124074621528 -3419.04981394341 -0.333181782154 -3419.01741374603 0.032400197380 -3419.10439198705 -0.086978241023 -3419.15652539921 -0.052133412160 -3419.15756415825 -0.001038759042 -3419.15781552876 -0.000251370505 -3419.15785839086 -0.000042862104 -3419.15786246980 -0.000004078933 -3419.15798158493 -0.000119115135 -3419.15798157962 0.000000005313 -3419.15798133426 0.000000245362 -3419.15798216260 -0.000000828350 -3419.15798225229 -0.000000089690 -3419.15798225600 -0.000000003704 -3419.15798225675 -0.000000000747 -3419.15798225672 0.000000000026 -3419.15798225678 -0.000000000061 -3419.15798226 19 3.408394178592e+03 -1.331120597965e+04 3.873999676987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510925. IVT= 251446 IEndB= 251446 NGot= 4160749568 MDV= 3429865472 LenX= 3429865472 LenY= 3429788855 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= 38226 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741268840. 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= 38226 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= 1.92D-14 1.08D-09 XBig12= 4.36D+02 9.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.92D-14 1.08D-09 XBig12= 2.70D+02 2.94D+00. 90 vectors produced by pass 2 Test12= 1.92D-14 1.08D-09 XBig12= 1.97D+00 1.23D-01. 90 vectors produced by pass 3 Test12= 1.92D-14 1.08D-09 XBig12= 3.15D-03 5.84D-03. 80 vectors produced by pass 4 Test12= 1.92D-14 1.08D-09 XBig12= 2.65D-06 2.17D-04. 27 vectors produced by pass 5 Test12= 1.92D-14 1.08D-09 XBig12= 6.71D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 1.92D-14 1.08D-09 XBig12= 1.94D-13 6.24D-08. 1 vectors produced by pass 7 Test12= 1.92D-14 1.08D-09 XBig12= 3.36D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.438 -18.511 218.658 1.158 -4.480 151.290 442.799 -57.235 399.339 10.171 -4.011 290.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.300S 2017-04-30T19:51:56.000+02:00 -100.73467 -100.73430 -100.73283 -100.73258 -100.73247 -100.73246 -14.08682 -14.05645 -14.05612 -14.04882 -14.02988 -10.09611 -10.09610 -10.05808 -10.04203 -10.04189 -9.98384 -9.97052 -9.96750 -9.96520 -9.91720 -9.21334 -9.21302 -9.21136 -9.21112 -9.21103 -9.21102 -7.04024 -7.03994 -7.03823 -7.03801 -7.03798 -7.03795 -7.02499 -7.02467 -7.02455 -7.02420 -7.02307 -7.02285 -7.02276 -7.02275 -7.02270 -7.02242 -7.02228 -7.02224 -1.00355 -0.93540 -0.90052 -0.87153 -0.85504 -0.85366 -0.85120 -0.77496 -0.77385 -0.77321 -0.77292 -0.75902 -0.72652 -0.69563 -0.67773 -0.64497 -0.62073 -0.56739 -0.56142 -0.55669 -0.51313 -0.50025 -0.47640 -0.47203 -0.46133 -0.45362 -0.44579 -0.43988 -0.43464 -0.42998 -0.42407 -0.41861 -0.41007 -0.38762 -0.37255 -0.36289 -0.35578 -0.35064 -0.34202 -0.33734 -0.31596 -0.31427 -0.31354 -0.31179 -0.31022 -0.30789 -0.30442 -0.30353 -0.29924 -0.29226 -0.28890 -0.28565 -0.28502 -0.27428 -0.27385 -0.25514 -0.25088 -0.24629 -0.13787 -0.11798 -0.09954 -0.09872 -0.05992 -0.05129 -0.04598 -0.03206 -0.02441 -0.02153 0.03725 0.05066 0.05228 0.06347 0.07314 0.08543 0.09317 0.10160 0.10918 0.11933 0.12328 0.13612 0.14385 0.14845 0.15338 0.16107 0.16734 0.17193 0.17448 0.19396 0.20243 0.21256 0.22470 0.23059 0.24766 0.25456 0.26520 0.26838 0.27021 0.28680 0.29010 0.29383 0.30344 0.30611 0.31155 0.31941 0.32465 0.33512 0.34709 0.35789 0.36655 0.37378 0.37542 0.38307 0.39230 0.41708 0.42397 0.42702 0.43161 0.43563 0.43904 0.45332 0.46803 0.48332 0.50355 0.51620 0.52069 0.54093 0.54721 0.55494 0.56215 0.56853 0.59442 0.60433 0.61310 0.61718 0.62516 0.63369 0.64470 0.65367 0.66108 0.66721 0.68028 0.68927 0.70098 0.71334 0.72346 0.72506 0.73050 0.74148 0.74767 0.75605 0.75792 0.77432 0.78031 0.79415 0.80963 0.82090 0.84101 0.86703 0.87366 0.88222 0.90431 0.92444 0.93699 0.94577 0.95675 0.98515 0.99053 0.99509 1.02711 1.04126 1.05694 1.07572 1.07846 1.08787 1.12382 1.14582 1.15967 1.21192 1.21977 1.25079 1.29333 1.33993 1.41463 1.45335 1.48101 1.50438 5.83757 5.84329 5.84447 5.84493 5.86319 5.86907 5.87418 5.87652 5.87940 5.88033 5.88655 5.88733 5.88849 5.89061 5.89236 5.89460 5.89993 5.90104 8.57163 8.64611 8.66566 8.69481 8.71769 8.74543 22.34826 22.40056 22.41099 22.43090 22.49238 22.49683 22.51665 22.53727 22.60251 22.62256 31.42942 31.46835 31.48463 31.52532 31.52746 217.44719 217.53123 217.54335 217.57289 217.60124 217.63337 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 Cl Cl Cl Cl Cl N N N N N C C C C C C C C C C H H H H H H H H H 0.118744 0.128716 0.129200 0.119584 0.127793 0.124976 -0.104143 -0.021380 -0.032003 0.084577 -0.005232 -0.388353 -0.364537 0.074905 -0.419215 -0.651612 0.262679 0.274380 -0.783482 -0.783205 -0.149269 0.245608 0.276105 0.268619 0.220837 0.251084 0.299942 0.215587 0.248504 0.230594 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 19 20 21 Cl Cl Cl Cl Cl Cl N N N N N C C C C C C C C C C 0.118744 0.128716 0.129200 0.119584 0.127793 0.124976 -0.104143 -0.021380 -0.032003 0.084577 -0.005232 0.133359 0.124918 0.074905 0.131811 0.043074 0.262679 0.274380 -0.783482 -0.783205 -0.149269 0.00000 -1.02386910e-01 -1.99879065e+00 7.97631660e-02 2.47438068e+02 -1.85109276e+01 2.18657972e+02 1.15791489e+00 -4.48046066e+00 1.51290213e+02 -8.0513 -7.2133 -6.8566 0.0014 0.0014 0.0021 2.0084 3.7688 24.6421 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 -5.1607 3.6069 24.5410 30.9758 40.5255 50.7269 72.2275 76.3512 79.7626 113.5200 116.3374 150.3619 160.0135 170.3651 179.5259 199.4671 212.7046 218.4749 223.7416 252.3454 262.8785 274.8225 283.6749 306.0655 306.9349 357.2050 363.9981 376.1540 400.9005 412.2249 475.9826 482.9026 556.3036 600.0650 609.2849 653.3784 661.1217 714.1728 749.8987 759.5801 767.2249 769.9910 774.8617 788.2566 836.5489 864.2233 900.7253 945.8196 965.5395 1004.1039 1018.4327 1028.2173 1064.1877 1083.2363 1137.9553 1174.5044 1204.1318 1237.7811 1279.0457 1284.6520 1302.0793 1322.1134 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