Gaussian 09 GINC-KIMIK2133 CBGUSER 000035631 EM64L-G09RevD.01 5-May-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 285.0645999999998 0 1 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17638.inp" -scrdir="/scratch/" chk=000035631.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 000035631 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 18 19 9 17 17 19 17 18 18 19 8 9 11 10 12 13 14 20 15 21 16 22 14 23 24 16 25 26 1.7077 1.7082 1.3659 1.3825 1.3395 1.3428 1.3395 1.3428 1.3427 1.3428 1.4152 1.4045 1.4043 1.4045 1.4044 1.3953 1.3953 1.088 1.3952 1.0875 1.3952 1.088 1.3918 1.0868 1.0861 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 17 17 18 8 8 9 7 7 10 3 3 7 8 8 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 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 19 19 19 17 19 18 19 9 11 11 10 12 12 7 13 13 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 4 5 5 5 6 6 4 6 6 117.5176 113.0968 113.0996 113.3672 119.2671 119.2773 121.4557 119.2837 119.2786 121.4377 121.3573 117.957 120.6857 120.682 120.5386 118.7793 120.68 121.4222 117.8968 120.6804 120.5396 118.78 120.0429 120.4633 119.4937 120.0386 119.9452 120.0161 120.0434 119.9574 119.9991 120.0402 119.9527 120.0071 116.4385 116.3854 127.1761 116.665 116.7056 126.6294 116.6622 116.707 126.6308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 19 19 17 17 18 18 17 17 19 19 18 18 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 11 11 25 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 17 17 17 17 19 19 17 17 18 18 18 18 19 19 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 7 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 12 10 12 3 13 3 13 15 21 15 21 14 20 14 20 16 22 16 22 14 23 14 23 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12 26 -89.9995 90.0476 -179.9787 0.0069 179.9714 -0.0124 179.9628 0.0131 -179.9637 0.0201 -179.957 -0.0302 179.9577 0.0309 -179.9712 -0.0215 -0.0151 -179.9919 179.9834 0.0066 -179.9606 -0.009 0.041 179.9926 0.0076 179.6437 -179.994 -0.3579 0.0221 -179.9927 179.9984 -0.0164 -0.0249 179.9971 179.9988 0.0208 179.9796 0.0619 0.0264 -179.8913 -0.0049 179.9736 -179.9903 -0.0118 -0.0037 179.9085 -179.6523 0.2599 0.0291 -179.9678 -179.9926 0.0106 -0.0194 -179.9979 179.8991 -0.0794 -0.0146 179.9823 -179.9267 0.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 47389 LenC2= 8062 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.02D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.01116 0.01769 0.01859 0.02015 0.02060 0.02081 0.02094 0.02099 0.02121 0.02162 0.02165 0.02172 0.02216 0.02383 0.02428 0.02461 0.02613 0.02673 0.03007 0.05816 0.06385 0.07406 0.13080 0.14112 0.14800 0.15427 0.15512 0.15989 0.16009 0.16014 0.19181 0.21435 0.21960 0.22146 0.22498 0.23360 0.23905 0.24352 0.24876 0.25120 0.25496 0.26520 0.27225 0.33138 0.34786 0.34917 0.35025 0.35075 0.35146 0.35242 0.35269 0.35430 0.37012 0.38244 0.41580 0.41772 0.42641 0.43994 0.44483 0.45192 0.45573 0.45904 0.46759 0.47637 0.50391 0.51647 0.53775 0.56631 0.60448 0.64264 0.79850 RFO step: Lambda=-1.32505494D-07. 1 2 3 0.00140288 0.00000124 0.00000000 0.00000072 0.00000029 0.00000029 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 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 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 3.39777 3.39197 2.71098 2.55704 2.59700 2.53571 2.58771 2.55439 2.55454 2.58077 2.73655 2.71918 2.70770 2.71037 2.70998 2.63657 2.63545 2.07085 2.64032 2.06539 2.63812 2.07170 2.70236 2.05860 2.06874 2.70364 2.06971 2.06980 2.25463 1.99387 1.99367 1.96813 2.04937 2.08552 2.14830 2.08565 2.07232 2.12521 1.94911 2.19003 2.14404 2.10479 2.07595 2.10244 2.09793 2.07608 2.10917 2.10885 2.07098 2.10335 2.06775 2.10609 2.10935 2.11477 2.10131 2.06711 2.10508 2.09150 2.08661 2.09667 2.09827 2.08824 1.97425 2.13596 2.17297 2.02919 2.03497 2.21902 2.04118 2.02330 2.21870 -3.13700 0.00755 -3.13432 0.00800 -3.14035 0.00049 -3.14023 0.00107 3.13926 -0.00152 -3.13971 0.00122 3.14100 0.00008 3.13996 -0.00134 -0.00083 3.14062 3.14108 -0.00066 -3.13698 0.00174 0.00428 -3.14017 0.00025 3.14135 -3.14101 0.00009 -0.00045 -3.14121 3.14130 0.00053 0.00061 -3.14142 -3.14113 0.00002 3.13700 -0.00460 -0.00132 3.14026 0.00091 -3.14052 -3.14152 0.00023 0.00022 3.14139 -3.14087 0.00031 -0.00015 3.14140 -3.14129 0.00026 -0.00005 3.14139 3.14156 -0.00019 -0.00028 3.14136 -3.14145 0.00018 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00009 0.00011 -0.00006 0.00010 -0.00008 0.00002 0.00003 -0.00001 0.00003 -0.00004 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 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 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00006 0.00001 0.00004 0.00008 0.00006 -0.00006 0.00006 -0.00013 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00013 -0.00008 -0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00014 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00006 -0.00010 0.00004 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 0.00013 -0.00005 -0.00008 0.00007 -0.00009 0.00002 -0.00009 0.00002 0.00006 -0.00071 -0.00072 -0.00016 -0.00031 -0.00001 0.00015 -0.00007 -0.00002 0.00004 -0.00013 -0.00024 -0.00003 0.00035 0.00014 -0.00006 -0.00011 0.00008 -0.00002 0.00021 0.00010 -0.00008 -0.00006 -0.00020 -0.00019 -0.00005 -0.00001 0.00008 0.00012 0.00005 0.00002 0.00015 0.00013 -0.00008 -0.00004 -0.00018 -0.00015 -0.00007 0.00002 -0.00008 0.00000 -0.00020 -0.00013 -0.00018 -0.00011 -0.00003 -0.00011 -0.00007 -0.00015 0.00000 -0.00003 -0.00003 -0.00006 0.00022 0.00015 0.00013 0.00006 0.00005 0.00008 0.00014 0.00016 -0.00020 -0.00009 -0.00001 0.00004 -0.00016 0.00017 0.00018 -0.00015 0.00020 -0.00015 0.00004 0.00009 0.00000 0.00005 -0.00008 0.00001 0.00003 -0.00001 0.00010 -0.00003 0.00008 -0.00003 0.00001 -0.00001 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00009 0.00003 -0.00003 0.00000 -0.00006 0.00007 -0.00001 0.00012 -0.00009 -0.00003 0.00004 0.00007 -0.00011 -0.00003 0.00017 -0.00014 -0.00004 0.00012 -0.00008 0.00002 0.00013 -0.00015 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00011 -0.00001 -0.00010 -0.00009 0.00012 -0.00003 -0.00118 -0.00101 0.00040 0.00046 0.00010 0.00003 -0.00034 -0.00033 0.00015 0.00022 -0.00044 -0.00024 0.00019 -0.00001 0.00032 0.00032 -0.00007 0.00014 -0.00015 0.00006 0.00008 -0.00008 0.00017 0.00001 -0.00003 -0.00007 -0.00012 -0.00016 0.00004 -0.00005 -0.00017 -0.00026 -0.00006 -0.00002 0.00016 0.00019 0.00006 -0.00043 0.00025 -0.00024 0.00013 0.00000 0.00022 0.00009 0.00001 0.00007 0.00004 0.00011 0.00003 0.00012 0.00000 0.00008 -0.00027 -0.00015 0.00022 0.00035 -0.00001 -0.00010 -0.00007 -0.00016 -0.00018 -0.00003 0.00005 0.00005 -0.00012 0.00025 0.00024 -0.00020 0.00026 -0.00028 0.00007 0.00006 -0.00004 0.00006 -0.00008 -0.00011 -0.00005 -0.00002 0.00006 -0.00002 0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00013 -0.00003 0.00006 0.00005 0.00003 -0.00003 0.00000 -0.00010 0.00005 0.00005 0.00002 -0.00005 0.00003 0.00004 0.00009 -0.00014 -0.00002 0.00019 -0.00018 -0.00002 0.00006 -0.00004 -0.00003 0.00016 -0.00013 0.00003 -0.00003 0.00000 0.00003 -0.00012 0.00009 -0.00001 -0.00004 0.00005 0.00015 -0.00012 -0.00003 0.00018 -0.00011 -0.00008 -0.00018 0.00015 0.00003 -0.00189 -0.00174 0.00024 0.00015 0.00008 0.00018 -0.00040 -0.00035 0.00020 0.00009 -0.00068 -0.00027 0.00055 0.00013 0.00026 0.00021 0.00002 0.00012 0.00005 0.00016 0.00000 -0.00015 -0.00004 -0.00018 -0.00009 -0.00008 -0.00005 -0.00004 0.00009 -0.00002 -0.00002 -0.00013 -0.00014 -0.00006 -0.00003 0.00005 0.00000 -0.00041 0.00016 -0.00024 -0.00007 -0.00013 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00009 -0.00004 0.00002 -0.00005 0.00000 0.00035 0.00041 0.00004 -0.00002 0.00006 0.00000 3.39760 3.39194 2.71103 2.55709 2.59688 2.53596 2.58795 2.55418 2.55479 2.58049 2.73661 2.71924 2.70765 2.71043 2.70990 2.63646 2.63540 2.07083 2.64038 2.06537 2.63816 2.07168 2.70240 2.05861 2.06874 2.70358 2.06970 2.06979 2.25450 1.99384 1.99373 1.96818 2.04940 2.08548 2.14830 2.08555 2.07237 2.12526 1.94913 2.18998 2.14406 2.10483 2.07605 2.10230 2.09792 2.07628 2.10899 2.10883 2.07104 2.10331 2.06772 2.10625 2.10922 2.11480 2.10127 2.06711 2.10511 2.09138 2.08669 2.09666 2.09823 2.08830 1.97440 2.13584 2.17294 2.02938 2.03486 2.21895 2.04101 2.02345 2.21873 -3.13889 0.00581 -3.13408 0.00815 -3.14026 0.00067 -3.14063 0.00072 3.13946 -0.00142 -3.14039 0.00095 3.14155 0.00021 3.14022 -0.00113 -0.00081 3.14074 3.14113 -0.00050 -3.13698 0.00160 0.00425 -3.14036 0.00017 3.14127 -3.14106 0.00005 -0.00036 -3.14123 3.14127 0.00040 0.00048 -3.14149 -3.14115 0.00007 3.13700 -0.00501 -0.00116 3.14003 0.00084 -3.14065 -3.14148 0.00021 0.00020 3.14136 -3.14090 0.00026 -0.00011 3.14149 -3.14133 0.00028 -0.00010 3.14139 -3.14128 0.00021 -0.00023 3.14135 -3.14139 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.009759 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388533e-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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 18 19 9 17 17 19 17 18 18 19 8 9 11 10 12 13 14 20 15 21 16 22 14 23 24 16 25 26 1.798 1.795 1.4346 1.3531 1.3743 1.3418 1.3694 1.3517 1.3518 1.3657 1.4481 1.4389 1.4329 1.4343 1.4341 1.3952 1.3946 1.0958 1.3972 1.093 1.396 1.0963 1.43 1.0894 1.0947 1.4307 1.0952 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 17 18 8 8 9 7 7 10 3 3 7 8 8 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 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 19 19 19 17 19 18 19 9 11 11 10 12 12 7 13 13 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 16 25 25 15 26 26 4 5 5 5 6 6 4 6 6 129.1806 114.2405 114.2289 112.7653 117.4202 119.4914 123.0884 119.4992 118.7352 121.7656 111.676 125.4796 122.8442 120.5955 118.9435 120.461 120.2028 118.9507 120.8465 120.8282 118.6585 120.5132 118.4732 120.6701 120.8567 121.1676 120.3959 118.4364 120.612 119.8343 119.5538 120.1304 120.222 119.6476 113.1164 122.3814 124.5022 116.2641 116.5952 127.1406 116.9512 115.9264 127.1223 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 17 9 9 19 19 17 17 18 18 17 17 19 19 18 18 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 3 3 7 7 8 8 20 20 7 7 21 21 8 8 22 22 9 9 23 23 11 11 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 17 17 17 17 19 19 17 17 18 18 18 18 19 19 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 7 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 10 12 10 12 3 13 3 13 15 21 15 21 14 20 14 20 16 22 16 22 14 23 14 23 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12 -179.7369 0.4325 -179.5834 0.4585 -179.9287 0.0283 -179.9217 0.0611 179.8663 -0.0869 -179.8919 0.0697 179.9663 0.0048 179.9063 -0.0766 -0.0475 179.9442 179.9705 -0.0378 -179.7358 0.0999 0.2455 -179.9187 0.0146 179.9862 -179.9664 0.0052 -0.0256 -179.9781 179.983 0.0304 0.035 -179.9903 -179.9735 0.0012 179.7369 -0.2635 -0.0757 179.9239 0.0523 -179.9385 -179.9959 0.0133 0.0125 179.9886 -179.9586 0.0175 -0.0085 179.989 -179.9828 0.0147 -0.0026 179.9884 -180.0021 -0.0111 -0.0158 179.9867 -179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0645999999998 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203059 0.000000 4.916341 4.917472 0.000000 4.388678 2.603749 2.314055 0.000000 2.603346 4.389156 2.313338 2.399383 0.000000 2.603848 2.604368 4.056431 2.399522 2.399485 0.000000 5.329685 6.911974 2.415532 4.414253 3.248879 5.490549 0.000000 5.928356 8.219864 3.693801 5.735139 4.235931 6.577178 1.415162 0.000000 4.999495 6.133092 1.365865 3.553021 2.608880 4.841160 1.404516 2.432851 0.000000 6.186645 8.752983 4.154032 6.248434 4.622184 7.019741 2.433013 1.404464 2.788774 0.000000 5.582335 6.679558 2.848282 4.384541 3.608568 5.478738 1.404326 2.432814 2.450172 3.712156 0.000000 6.666567 9.144192 4.847919 6.755938 5.251682 7.473748 2.432876 1.404378 3.712130 2.449956 2.788750 0.000000 5.314286 6.847766 2.366282 4.352793 3.216874 5.442973 2.433036 2.808629 1.395285 2.414122 3.724092 4.212938 0.000000 5.904843 8.145828 3.644207 5.668443 4.196789 6.520770 2.808844 2.432928 2.414192 1.395264 4.213098 3.723912 1.391781 0.000000 6.363073 7.797147 4.243196 5.661568 4.763486 6.533885 2.432728 2.808494 3.724000 4.212889 1.395199 2.414074 4.865706 5.060816 0.000000 6.864287 8.958815 5.068085 6.725978 5.473339 7.455821 2.808564 2.432743 4.213007 3.723816 2.414147 1.395159 5.060795 4.865617 1.391808 0.000000 3.814301 3.814793 1.382522 1.339543 1.339479 2.673910 3.228736 4.476926 2.349863 4.947311 3.446857 5.552881 3.177061 4.421839 4.766673 5.672835 0.000000 1.707678 3.820391 3.503251 2.681000 1.342799 1.342731 4.512419 5.449463 3.950435 5.830955 4.684658 6.351422 4.477496 5.406159 5.712951 6.466787 2.238001 0.000000 3.819894 1.708198 3.503658 1.342774 2.680958 1.342780 5.358531 6.608894 4.587697 7.108748 5.267454 7.565272 5.300028 6.542596 6.433747 7.490692 2.237997 2.244148 0.000000 6.904360 9.799723 5.241578 7.318430 5.590931 7.972929 3.425653 2.170090 3.876628 1.088044 4.598710 2.702446 3.391383 2.142976 4.863578 4.092041 6.006911 6.737128 8.139205 0.000000 5.518948 5.820432 2.555884 3.655964 3.433854 4.940728 2.178760 3.430611 2.717656 4.606884 1.087451 3.875642 4.107053 4.875863 2.132810 3.384565 2.987935 4.385894 4.550583 5.563945 0.000000 7.345683 10.157349 5.817351 7.764476 6.131471 8.383056 3.425489 2.169970 4.598631 2.702402 3.876541 1.087981 4.863572 4.092099 3.391287 2.142838 6.524182 7.200888 8.548430 2.497728 4.963173 0.000000 5.464254 6.575973 2.600640 4.226425 3.419359 5.354342 3.419265 3.895425 2.160007 3.395771 4.606883 5.299754 1.086825 2.146546 5.836278 6.122741 3.245771 4.540001 5.136484 4.280608 4.810058 5.933131 0.000000 6.449924 8.819230 4.515863 6.423225 4.957509 7.179356 3.894980 3.415025 3.398728 2.153924 5.299225 4.600905 2.151546 1.086136 6.120125 5.831441 5.226605 6.073753 7.245176 2.461289 5.946697 4.786332 2.470196 0.000000 6.840801 7.899928 4.890622 5.996539 5.362903 6.834361 3.414860 3.894575 4.601128 5.298962 2.153951 3.398444 5.831645 6.120150 1.086082 2.151344 5.290294 6.165387 6.688965 5.933903 2.446425 4.284717 6.752309 7.187459 0.000000 7.654326 9.851823 6.131304 7.709150 6.456996 8.346440 3.894658 3.414860 5.299092 4.600851 3.398572 2.153874 6.120093 5.831469 2.151438 1.086094 6.695272 7.372294 8.422556 4.786334 4.275669 2.461266 7.189753 6.746569 2.477998 0.000000 0.5456242 0.1803447 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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 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 -100.74181 -100.74136 -18.84375 -14.05667 -14.05605 -14.05584 -10.07548 -10.06322 -10.06315 -9.97686 -9.92579 -9.92392 -9.91717 -9.91565 -9.91325 -9.91297 -9.91294 -9.91259 -9.91207 -9.22284 -9.22234 -7.04847 -7.04801 -7.03547 -7.03495 -7.03303 -7.03252 -1.06611 -1.01115 -0.91578 -0.89587 -0.82592 -0.82295 -0.81983 -0.76754 -0.72732 -0.69576 -0.68336 -0.64577 -0.63998 -0.59111 -0.57980 -0.57492 -0.56633 -0.52314 -0.48962 -0.47511 -0.47284 -0.46346 -0.45118 -0.44027 -0.42389 -0.40056 -0.39775 -0.39300 -0.38809 -0.38306 -0.36487 -0.35925 -0.35543 -0.34908 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-432.3662 -8.3944 -26.7586 26.4923 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 0 285.0645999999998 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370744 0.000000 5.070848 4.957266 0.000000 4.502397 2.684335 2.275898 0.000000 2.685335 4.497391 2.385527 2.428104 0.000000 2.690078 2.688957 4.085476 2.424372 2.420957 0.000000 6.948303 7.244210 2.377701 4.601690 4.391098 6.421236 0.000000 7.777695 8.648790 3.715331 5.982345 5.415559 7.627131 1.448118 0.000000 5.511521 6.354157 1.434586 3.671441 2.993154 5.160273 1.438929 2.467132 0.000000 7.384659 9.163042 4.245938 6.484378 5.361950 7.736727 2.489907 1.434269 2.817163 0.000000 7.770860 7.034362 2.754246 4.590907 5.100208 6.760489 1.432851 2.488586 2.524827 3.795502 0.000000 9.190630 9.660564 4.856952 7.055296 6.766548 8.889441 2.479990 1.434057 3.777032 2.505844 2.842959 0.000000 4.978176 7.035623 2.515573 4.444486 2.928699 5.336018 2.488939 2.864749 1.395213 2.460542 3.807529 4.298675 0.000000 6.092666 8.459429 3.787851 5.846518 4.314355 6.733780 2.857792 2.457286 2.427756 1.394621 4.290430 3.776173 1.430027 0.000000 9.152515 8.242643 4.151438 5.911961 6.489826 8.138197 2.453458 2.849117 3.789061 4.283223 1.397197 2.449696 4.942313 5.122986 0.000000 9.794828 9.488755 5.031454 7.030226 7.218554 9.112517 2.846564 2.461166 4.284396 3.779433 2.456607 1.396034 5.144310 4.918447 1.430705 0.000000 3.940373 3.941637 1.353125 1.374275 1.369355 2.735226 3.694711 4.956678 2.518278 5.267901 4.077372 6.171057 3.100484 4.519443 5.471038 6.384530 0.000000 1.798024 3.915618 3.557844 2.704375 1.351723 1.351803 5.710297 6.766378 4.333390 6.686197 6.311795 8.110114 4.233767 5.576945 7.708908 8.515956 2.285064 0.000000 3.928165 1.794952 3.482117 1.341842 2.702519 1.365687 5.854112 7.188983 4.786992 7.548489 5.927187 8.327326 5.316944 6.746792 7.253644 8.358627 2.281096 2.263012 0.000000 8.259052 10.256861 5.341198 7.579408 6.382367 8.778803 3.477856 2.186157 3.913010 1.095848 4.671303 2.731979 3.455233 2.166885 4.918376 4.122244 6.353405 7.686023 8.632321 0.000000 7.438950 6.073586 2.388462 3.782673 4.759468 6.093628 2.182598 3.474055 2.758741 4.669028 1.092959 3.935905 4.149798 4.925141 2.170878 3.452948 3.554630 5.839546 5.121805 5.622321 0.000000 9.899182 10.701301 5.835596 8.070480 7.594686 9.804757 3.469196 2.183199 4.647591 2.727071 3.939246 1.096297 4.928678 4.115596 3.448756 2.169085 7.116073 8.946176 9.317470 2.493746 5.032184 0.000000 3.938893 6.648933 2.793136 4.240057 2.236205 4.636794 3.473456 3.954113 2.164236 3.446365 4.687344 5.388033 1.089365 2.197655 5.911366 6.207704 2.871118 3.412775 4.867317 4.354422 4.847602 6.001748 0.000000 6.077897 9.106595 4.681170 6.581536 4.746249 7.141477 3.952400 3.452811 3.411469 2.165264 5.385112 4.667629 2.175853 1.094729 6.194026 5.897008 5.215878 5.885870 7.343763 2.504065 6.001214 4.824253 2.510198 0.000000 9.860522 8.357231 4.792644 6.253238 7.176093 8.593613 3.446763 3.944300 4.682033 5.378449 2.162015 3.435722 5.920058 6.193946 1.095241 2.189121 6.036978 8.316832 7.581726 5.995583 2.502504 4.346895 6.839417 7.272133 0.000000 10.890005 10.423242 6.095774 8.032242 8.308638 10.166662 3.941772 3.455076 5.379685 4.667976 3.441675 2.165152 6.214457 5.895073 2.190180 1.095290 7.447167 9.599895 9.368819 4.827240 4.350390 2.503982 7.285428 6.824158 2.512722 0.000000 0.5494752 0.1589737 0.1233037 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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 47389 LenC2= 7790 LenP2D= 25143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1657.69413781618 -1657.62884661291 0.065291203266 -1657.95236619427 -0.323519581354 -1657.96352237789 -0.011156183623 -1658.00548144277 -0.041959064882 -1658.01137103252 -0.005889589746 -1658.01217983840 -0.000808805886 -1658.01226551055 -0.000085672151 -1658.01227822263 -0.000012712072 -1658.01224469520 0.000033527421 -1658.01224389487 0.000000800335 -1658.01224510882 -0.000001213951 -1658.01224527222 -0.000000163395 -1658.01224531163 -0.000000039419 -1658.01224531291 -0.000000001278 -1658.01224531314 -0.000000000226 -1658.01224531309 0.000000000046 -1658.01224531311 -0.000000000015 -1658.01224531 18 1.653415166131e+03 -7.004466442101e+03 2.143153000833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063907. IVT= 166882 IEndB= 166882 NGot= 4160749568 MDV= 3865082482 LenX= 3865082482 LenY= 3865033641 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01383607e+00 1.67244406e-01 3.68511388e-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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003106516 0.005557646 0.041599792 0.036005222 -0.011377942 -0.016217030 0.043768748 -0.019020124 -0.021760406 0.003183124 -0.002372893 -0.013166029 -0.001150709 0.002025397 0.014111651 0.009443322 -0.001332356 0.008633241 0.011678336 -0.010067890 -0.007460312 -0.008547674 0.006719868 0.003346424 -0.030239979 0.039930326 0.015543486 -0.002392020 0.023240387 0.001992976 0.002544690 -0.024910432 -0.000795151 -0.012932520 -0.018288818 0.006139593 0.018386979 -0.006863387 -0.011324288 -0.021519856 0.003483908 0.009548197 0.021374123 -0.005646423 -0.010759633 -0.021793006 0.008960703 0.011305906 -0.025373917 0.003931921 -0.017836564 -0.002380739 -0.001038588 -0.013307319 -0.015158399 0.004105752 0.000055842 -0.005167492 -0.000693935 0.002811781 0.005066857 0.001798454 -0.003527143 -0.003746913 0.004419916 0.001943809 0.005739781 0.001533148 -0.002526631 -0.000726314 0.005719151 0.000417541 0.001608595 -0.005934945 -0.000989332 -0.004563722 -0.003878844 0.002219598 0.043768748 0.014189198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1658.03387650791 -1658.03403539908 -0.000158891162 -1658.03403571347 -0.000000314390 -1658.03413175374 -0.000096040270 -1658.03412919289 0.000002560847 -1658.03413258112 -0.000003388229 -1658.03413253926 0.000000041862 -1658.03413259771 -0.000000058453 -1658.03413260042 -0.000000002709 -1658.03413260066 -0.000000000243 -1658.03413260065 0.000000000014 -1658.03413260065 -0.000000000002 -1658.03413260 12 1.652126576030e+03 -6.865518566633e+03 2.074468138389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063907. IVT= 166882 IEndB= 166882 NGot= 4160749568 MDV= 3865082482 LenX= 3865082482 LenY= 3865033641 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -100.738690 -100.735218 -18.859137 -14.062973 -14.061722 -14.060121 -10.086649 -10.069514 -10.066786 -9.997137 -9.938487 -9.935445 -9.925918 -9.925139 -9.923310 -9.920967 -9.920614 -9.920098 -9.918065 -9.217641 -9.214163 -7.043821 -7.040382 -7.030191 -7.028318 -7.026742 -7.024769 -1.060052 -0.998504 -0.901117 -0.884672 -0.814999 -0.804260 -0.800035 -0.764705 -0.732798 -0.692014 -0.681385 -0.650836 -0.638418 -0.591715 -0.578384 -0.574265 -0.559154 -0.516938 -0.480676 -0.477309 -0.465932 -0.464785 -0.445554 -0.428242 -0.418905 -0.413112 -0.397104 -0.394261 -0.377195 -0.375643 -0.365874 -0.365141 -0.348622 -0.342917 -0.323595 -0.316327 -0.309579 -0.303473 -0.302220 -0.295567 -0.292735 -0.288695 -0.264108 -0.262180 -0.260393 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1.199735 1.217137 1.272643 1.309726 1.318639 1.352483 1.359031 1.404254 1.460153 1.471373 1.687500 5.837803 5.850982 5.858473 5.868169 5.873242 5.879213 8.748820 8.859840 22.241571 22.355725 22.377598 22.381712 22.459279 22.546550 22.560700 22.593124 22.640017 22.675026 22.703588 22.745942 22.776088 31.425766 31.455160 31.478148 41.479187 217.645710 217.774643 137.016745 137.016753 29.114455 22.044358 22.044952 22.044472 15.957130 15.956664 15.956582 15.956072 15.952749 15.953668 15.955385 15.953672 15.954370 15.954708 15.955434 15.955678 15.954391 21.398158 21.398155 20.478326 20.478268 20.497058 20.499117 20.497030 20.499231 2.440944 1.980297 2.152814 2.189416 1.566385 2.760133 2.848004 1.559062 1.745126 1.653567 1.792867 1.912810 2.328707 1.891728 1.584917 1.545628 1.699073 1.607525 1.311523 1.301925 1.763495 1.572414 1.485293 2.069251 1.562687 1.513794 1.404485 1.342138 1.484549 1.572564 1.091879 1.770735 1.918039 1.873682 1.539207 1.541277 1.600838 2.329137 1.371444 2.428776 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2.780160 3.737612 3.052446 2.699738 3.006412 2.755629 3.502652 3.034181 3.797901 3.086922 3.558219 3.763784 3.174819 3.082591 5.338024 16.516457 16.514946 16.515866 16.577585 16.518784 16.576948 34.844299 34.908848 57.410018 57.393278 57.399396 57.400351 57.406229 57.406362 57.398603 57.409948 57.402342 57.400885 57.400530 57.389621 57.377481 80.075643 80.070669 80.069545 105.845282 561.887492 562.028913 1.652126576030D+03 PT10983.800S Fri May 5 12:51:50 2017 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 Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H 0.107105 0.109371 -0.226421 0.093384 0.037299 0.125414 0.243501 0.418528 0.263142 -0.465778 -0.375659 -0.429877 -0.386959 -0.214703 -0.256747 -0.243681 0.070281 -0.271706 -0.304903 0.245873 0.252536 0.245430 0.251018 0.237703 0.238104 0.237747 0.00000 -14.06012 -10.08665 -10.06951 -10.06679 -9.99714 -9.93849 -9.93545 -9.92592 -9.92514 -9.92331 -9.92097 -9.92061 -9.92010 -9.91807 -9.21764 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-1.39268 -0.06776 0.56889 0.71466 0.07395 -0.30859 0.05410 -0.49283 0.05831 -0.81122 0.94739 0.74421 -0.51939 0.30688 0.38473 0.14955 0.14334 2.04349 -0.51395 -1.21401 -1.85572 -0.28914 1.76076 0.91644 1.80440 0.00761 -0.30052 0.26787 -0.14994 2.02634 -1.58146 -0.02356 0.00016 -0.00005 -0.00406 0.00055 0.00145 0.00152 -0.00688 -0.01110 -0.04690 0.01397 -0.00682 -0.00016 -0.09048 -0.04816 0.06037 0.02120 -0.02712 -0.02984 0.09730 -0.03747 -0.02200 -0.00266 0.00199 -0.00536 -0.00159 -0.00128 -0.00216 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97528 1.00922 1.10413 0.90248 1.80277 1.78390 1.80018 0.22679 0.22851 0.22761 0.92938 0.68568 0.88917 0.91960 0.58186 0.91672 0.74387 1.22396 0.97526 1.00929 1.10403 0.90261 1.79298 1.79323 1.80063 0.22762 0.22767 0.22756 0.80379 0.80619 0.89499 0.73800 0.74808 0.92392 1.13222 0.85946 0.94321 0.86747 0.98317 1.24378 1.24313 0.11981 0.39950 0.44214 1.15975 0.83029 0.89311 0.72377 0.92701 1.11238 0.89616 -0.14251 0.24645 0.27616 1.15970 0.83033 0.88728 0.71522 1.02784 1.01551 0.90769 0.05762 0.11734 0.29563 1.15978 0.83028 0.89493 0.71668 1.13325 0.90942 0.88513 0.21095 -0.12038 0.25301 1.17431 0.81376 0.75080 0.49692 0.90336 0.91731 0.79812 -0.13273 -0.04725 0.20475 1.17436 0.81383 0.75667 0.44180 0.91192 0.91500 0.77922 -0.29998 -0.11324 0.18821 1.17444 0.81384 0.77182 0.33641 0.74654 0.92197 0.85987 -0.07053 0.01306 0.20567 1.17438 0.81402 0.75344 0.55762 0.94435 0.90455 0.76475 0.20171 0.09856 0.23535 1.17437 0.81401 0.75305 0.55209 0.95874 0.89712 0.75946 0.14673 0.07377 0.22495 1.17438 0.81401 0.75306 0.55321 0.92618 0.91919 0.76734 0.14205 0.12700 0.24112 1.17434 0.81406 0.75214 0.55254 0.96160 0.90067 0.77160 0.07932 0.07764 0.23025 1.17439 0.81411 0.75241 0.54859 0.90742 0.93548 0.76656 -0.04531 0.14276 0.23968 1.17442 0.81413 0.75554 0.53250 0.91104 0.93330 0.75820 -0.04884 0.16042 0.23866 1.17442 0.81415 0.75571 0.53008 0.92881 0.91682 0.75823 0.08860 0.03849 0.22974 1.17437 0.81427 0.78978 0.23616 0.82885 0.88026 0.81400 0.00570 0.16851 0.17270 1.17442 0.81425 0.77866 0.48599 0.88940 0.84536 0.79278 0.22316 0.01944 0.20106 1.17441 0.81424 0.77528 0.50008 0.87321 0.85980 0.79540 0.14562 0.13085 0.21080 0.51483 0.24215 0.51194 0.20834 0.51523 0.24269 0.50561 0.17793 0.51471 0.25065 0.51533 0.25021 0.51547 0.25217 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 Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H 0.048874 0.056327 -0.233895 0.077440 -0.014161 0.126947 0.120644 0.432212 0.226898 -0.448734 -0.354283 -0.417534 -0.314154 -0.236092 -0.229367 -0.235054 0.115405 -0.224516 -0.279686 0.243022 0.279720 0.242081 0.316458 0.234637 0.234453 0.232360 0.00000 -1.55121232e+00 2.04850568e-01 7.57114351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9428 0.5207 0.1924 3.9817 -121.7585 -116.6639 -124.5450 -0.1961 -0.1252 1.9412 -0.7694 4.3252 -3.5559 -0.1961 -0.1252 1.9412 -371.5596 -49.5401 -11.6900 -105.0365 -33.4801 -5.4144 -52.9868 -13.9183 -4.8313 -13.5360 -8218.3468 -2167.3732 -277.6783 -494.9549 -65.3940 -382.6302 -216.9184 -48.1418 -286.0326 -1660.1730 -1448.3238 -440.0576 -56.2216 -1.4744 -148.5074 0 -1658.0341326 4.366E-9 4.933E-5 -0.5719997,3.2157124,-2.6437128,-0.1458288,-0.0931096,1.443227 C01 [X(C13H7Cl2N3O1)] -1.5512123 0.2048506 0.0757114 @ -0.000005938 -0.000043824 -0.000026110 -0.000021457 0.000007056 0.000015748 0.000019524 0.000005819 -0.000012118 -0.000087434 0.000004322 -0.000008067 0.000068677 0.000106817 0.000023593 0.000034724 -0.000126361 -0.000045446 -0.000014570 -0.000024643 -0.000008174 -0.000060772 -0.000060793 -0.000035859 -0.000024051 0.000057186 0.000038669 0.000021295 0.000016075 0.000013332 0.000056198 0.000041731 0.000011887 0.000020466 0.000059112 0.000020626 0.000055721 -0.000060046 -0.000055860 -0.000048126 0.000009911 0.000007097 -0.000061912 -0.000009220 -0.000002095 0.000029560 -0.000050739 -0.000012418 -0.000001893 -0.000152508 -0.000023257 -0.000132940 0.000120622 0.000079765 0.000140224 0.000108397 0.000032849 0.000008916 0.000007760 -0.000009565 -0.000015413 -0.000013900 -0.000005372 0.000003583 -0.000015379 -0.000010349 -0.000001912 0.000010740 0.000026729 -0.000003315 -0.000002073 -0.000010261 0.000015591 0.000000654 0.000002453 0.000005255 0.000003283 -0.000007797 285.0645999999998 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035631 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0645999999998 0 1 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22148.inp" -scrdir="/scratch/" chk=000035631-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 000035631 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000217 0.000064 0.058988 0.012075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.8897481939 220 508 220 74 74 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 26 26 26 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 0 285.0645999999998 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370744 0.000000 5.070848 4.957265 0.000000 4.502397 2.684334 2.275898 0.000000 2.685335 4.497391 2.385527 2.428104 0.000000 2.690078 2.688957 4.085476 2.424372 2.420957 0.000000 6.948303 7.244209 2.377701 4.601690 4.391098 6.421237 0.000000 7.777696 8.648790 3.715332 5.982346 5.415560 7.627131 1.448118 0.000000 5.511521 6.354156 1.434586 3.671441 2.993154 5.160273 1.438929 2.467133 0.000000 7.384660 9.163042 4.245939 6.484379 5.361950 7.736727 2.489907 1.434268 2.817163 0.000000 7.770860 7.034362 2.754246 4.590908 5.100208 6.760489 1.432850 2.488585 2.524826 3.795501 0.000000 9.190630 9.660564 4.856953 7.055297 6.766548 8.889441 2.479989 1.434057 3.777032 2.505844 2.842958 0.000000 4.978176 7.035622 2.515574 4.444487 2.928699 5.336018 2.488939 2.864749 1.395213 2.460542 3.807528 4.298675 0.000000 6.092666 8.459429 3.787852 5.846519 4.314356 6.733781 2.857792 2.457286 2.427757 1.394621 4.290430 3.776173 1.430028 0.000000 9.152515 8.242642 4.151437 5.911961 6.489826 8.138196 2.453458 2.849118 3.789060 4.283223 1.397197 2.449696 4.942313 5.122985 0.000000 9.794828 9.488755 5.031455 7.030227 7.218554 9.112516 2.846563 2.461166 4.284396 3.779433 2.456607 1.396034 5.144310 4.918447 1.430705 0.000000 3.940373 3.941637 1.353125 1.374275 1.369355 2.735225 3.694712 4.956678 2.518277 5.267901 4.077372 6.171057 3.100483 4.519443 5.471037 6.384529 0.000000 1.798023 3.915619 3.557844 2.704375 1.351723 1.351803 5.710297 6.766378 4.333389 6.686197 6.311795 8.110113 4.233767 5.576944 7.708907 8.515955 2.285064 0.000000 3.928164 1.794953 3.482116 1.341842 2.702519 1.365686 5.854112 7.188983 4.786992 7.548489 5.927188 8.327326 5.316944 6.746792 7.253643 8.358627 2.281096 2.263012 0.000000 8.259052 10.256861 5.341199 7.579409 6.382367 8.778803 3.477856 2.186157 3.913011 1.095848 4.671303 2.731980 3.455233 2.166885 4.918376 4.122244 6.353405 7.686023 8.632321 0.000000 7.438949 6.073585 2.388462 3.782673 4.759467 6.093628 2.182598 3.474056 2.758740 4.669028 1.092960 3.935905 4.149797 4.925141 2.170878 3.452948 3.554629 5.839546 5.121805 5.622322 0.000000 9.899182 10.701301 5.835597 8.070481 7.594686 9.804758 3.469196 2.183200 4.647592 2.727071 3.939246 1.096297 4.928679 4.115596 3.448756 2.169085 7.116073 8.946177 9.317471 2.493746 5.032184 0.000000 3.938893 6.648933 2.793136 4.240058 2.236205 4.636794 3.473456 3.954113 2.164236 3.446365 4.687343 5.388033 1.089365 2.197655 5.911366 6.207704 2.871118 3.412774 4.867317 4.354422 4.847602 6.001748 0.000000 6.077897 9.106594 4.681171 6.581537 4.746249 7.141477 3.952400 3.452811 3.411469 2.165264 5.385111 4.667629 2.175853 1.094730 6.194026 5.897008 5.215878 5.885869 7.343763 2.504065 6.001214 4.824254 2.510198 0.000000 9.860523 8.357231 4.792644 6.253239 7.176093 8.593613 3.446763 3.944301 4.682033 5.378449 2.162016 3.435721 5.920058 6.193946 1.095242 2.189121 6.036978 8.316832 7.581726 5.995584 2.502504 4.346895 6.839417 7.272133 0.000000 10.890005 10.423242 6.095775 8.032242 8.308638 10.166662 3.941772 3.455076 5.379684 4.667975 3.441675 2.165152 6.214457 5.895073 2.190180 1.095290 7.447167 9.599895 9.368819 4.827240 4.350391 2.503982 7.285428 6.824158 2.512722 0.000000 C13H7Cl2N3O 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 0 285.0645999999998 AuxInfo=1/0/N:16,15,14,12,10,11,13,8,7,9,18,19,17,1,2,6,5,4,3/E:(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:26ClClON2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s8;s9;s10s13;s11;s12s15;s3s4s5;s1s5s6;s2s4s6;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5494752 0.1589737 0.1233037 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= 47389 LenC2= 7790 LenP2D= 25143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1657.73216167720 -1657.54634712745 0.185814549753 -1657.89984334837 -0.353496220924 -1657.97621230292 -0.076368954545 -1658.02395606305 -0.047743760139 -1658.03206314590 -0.008107082848 -1658.03368113444 -0.001617988541 -1658.03381347396 -0.000132339513 -1658.03385817045 -0.000044696494 -1658.03386005386 -0.000001883409 -1658.03414298237 -0.000282928516 -1658.03414294096 0.000000041415 -1658.03414313644 -0.000000195475 -1658.03414343896 -0.000000302521 -1658.03414347305 -0.000000034097 -1658.03414347547 -0.000000002418 -1658.03414347559 -0.000000000116 -1658.03414347561 -0.000000000021 -1658.03414347560 0.000000000005 -1658.03414348 19 1.652126581695e+03 -6.865518663259e+03 2.074468189895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064263. IVT= 167238 IEndB= 167238 NGot= 4160749568 MDV= 3865082126 LenX= 3865082126 LenY= 3865033285 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.33D-14 1.23D-09 XBig12= 8.06D+02 1.71D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.33D-14 1.23D-09 XBig12= 2.00D+02 3.03D+00. 78 vectors produced by pass 2 Test12= 1.33D-14 1.23D-09 XBig12= 1.33D+00 2.07D-01. 78 vectors produced by pass 3 Test12= 1.33D-14 1.23D-09 XBig12= 3.10D-03 8.10D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.23D-09 XBig12= 1.44D-06 1.09D-04. 23 vectors produced by pass 5 Test12= 1.33D-14 1.23D-09 XBig12= 1.68D-10 1.36D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.23D-09 XBig12= 2.97D-14 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 411 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.175 4.829 234.860 -0.051 -0.427 67.040 557.762 15.766 526.581 -0.058 -1.319 100.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256.100S Fri May 5 12:54:48 2017 -100.73872 -100.73521 -18.85913 -14.06296 -14.06172 -14.06011 -10.08664 -10.06951 -10.06678 -9.99714 -9.93849 -9.93544 -9.92592 -9.92514 -9.92331 -9.92096 -9.92061 -9.92010 -9.91806 -9.21767 -9.21416 -7.04385 -7.04038 -7.03022 -7.02835 -7.02673 -7.02476 -1.06005 -0.99850 -0.90111 -0.88467 -0.81500 -0.80426 -0.80003 -0.76471 -0.73280 -0.69201 -0.68138 -0.65083 -0.63842 -0.59171 -0.57838 -0.57426 -0.55915 -0.51694 -0.48068 -0.47730 -0.46593 -0.46479 -0.44555 -0.42824 -0.41890 -0.41311 -0.39710 -0.39426 -0.37719 -0.37564 -0.36587 -0.36514 -0.34862 -0.34292 -0.32359 -0.31633 -0.30958 -0.30349 -0.30222 -0.29557 -0.29274 -0.28869 -0.26410 -0.26217 -0.26039 -0.23961 -0.20919 -0.12039 -0.11556 -0.08138 -0.05821 -0.05613 -0.02039 -0.01939 0.01795 0.03445 0.03694 0.09734 0.10019 0.11393 0.12005 0.12407 0.12823 0.13783 0.14111 0.14394 0.15992 0.16650 0.18578 0.19009 0.19609 0.20734 0.21211 0.22771 0.23288 0.24277 0.24655 0.24804 0.25123 0.27297 0.27637 0.28830 0.29704 0.30639 0.31107 0.31665 0.31856 0.32350 0.33680 0.33790 0.34038 0.34285 0.35432 0.35844 0.36649 0.36753 0.37271 0.38165 0.38395 0.38727 0.39272 0.40738 0.40743 0.41313 0.43057 0.43421 0.44305 0.44925 0.47601 0.47861 0.49890 0.52453 0.53243 0.54123 0.54623 0.56083 0.56306 0.57095 0.57632 0.58912 0.59431 0.61099 0.61634 0.62661 0.64879 0.67818 0.68374 0.68774 0.69212 0.69548 0.70258 0.70871 0.72352 0.74224 0.76016 0.76849 0.77732 0.77768 0.80317 0.85289 0.86671 0.89720 0.91579 0.92770 0.95294 0.96151 0.97980 1.00253 1.02353 1.03108 1.05591 1.11684 1.12195 1.13249 1.15898 1.19971 1.21713 1.27269 1.30974 1.31866 1.35251 1.35906 1.40426 1.46015 1.47136 1.68748 5.83780 5.85096 5.85847 5.86817 5.87320 5.87920 8.74881 8.85983 22.24157 22.35573 22.37760 22.38172 22.45928 22.54655 22.56070 22.59312 22.64002 22.67503 22.70359 22.74594 22.77609 31.42578 31.45517 31.47816 41.47919 217.64570 217.77463 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 Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H 0.049021 0.056253 -0.233935 0.077423 -0.014164 0.126983 0.120709 0.432283 0.227047 -0.448777 -0.354361 -0.417573 -0.314277 -0.236162 -0.229393 -0.235048 0.115489 -0.224784 -0.279547 0.243038 0.279766 0.242097 0.316433 0.234651 0.234468 0.232361 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 Cl Cl O N N N C C C C C C C C C C C C C 0.049021 0.056253 -0.233935 0.077423 -0.014164 0.126983 0.120709 0.432283 0.227047 -0.205739 -0.074595 -0.175477 0.002156 -0.001512 0.005075 -0.002687 0.115489 -0.224784 -0.279547 0.00000 -1.50609366e+00 4.31702699e-01 -2.10831295e-03 3.08175078e+02 4.82869761e+00 2.34859507e+02 -5.09400757e-02 -4.27190697e-01 6.70399184e+01 -7.1402 -1.6165 -0.0019 0.0002 0.0014 6.2808 14.1276 36.6661 69.1161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6850 36.6544 69.1131 123.4291 143.5745 149.1511 163.8754 176.4907 193.0483 193.7296 248.9172 276.4505 380.7603 403.6821 418.2079 433.2130 440.1159 469.7958 507.0516 520.2321 564.4914 602.4317 621.5016 634.0931 641.0600 657.9596 707.5648 752.9224 781.6225 784.1271 787.8715 802.5186 819.8078 832.4351 880.6064 889.1638 929.3471 932.1571 973.9727 991.7378 1003.2572 1022.3479 1043.3797 1076.3863 1145.7655 1165.4049 1175.4557 1177.4062 1195.3327 1208.0763 1238.7799 1246.8865 1268.9023 1372.8892 1382.9482 1400.4802 1405.3567 1425.3562 1439.6157 1450.2659 1460.5723 1512.8388 1576.9997 1598.2698 1638.2162 3127.9284 3134.8956 3142.3686 3160.1557 3161.3274 3180.6399 3209.8986 7.5985 7.4430 8.9470 5.9522 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