Gaussian 09 GINC-KIMIK2024 CBGUSER 000110604 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.00229999999993 0 1 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12303.inp" -scrdir="/scratch/" chk=000110604.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 7 8 4 5 6 10 11 8 12 7 13 9 9 14 15 16 17 18 19 1.7213 1.7212 1.4548 1.3948 1.395 1.518 1.3593 1.3949 1.0875 1.3948 1.0871 1.3948 1.3948 1.0879 1.0956 1.0948 1.096 1.086 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 10 3 3 8 3 3 7 1 1 6 2 2 5 7 7 8 4 4 4 15 15 16 4 4 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 6 6 10 11 11 8 12 12 7 13 13 6 9 9 5 9 9 8 14 14 15 16 17 16 17 17 18 19 19 120.0046 119.9971 119.9982 119.0119 122.4295 118.5542 119.9998 121.4737 118.5111 119.998 121.2283 118.7703 120.0286 119.9674 120.004 119.9829 120.0171 120.0 120.0 120.0059 119.9941 110.6923 110.8626 111.8081 109.0467 106.942 107.3338 120.7636 123.1168 116.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 3 3 10 10 3 3 12 12 3 3 13 13 1 1 6 6 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 10 11 10 11 8 12 8 12 7 13 7 13 15 16 17 15 16 17 18 19 18 19 2 9 2 9 1 9 1 9 8 14 8 14 7 14 7 14 -149.2256 29.9978 30.721 -150.0556 179.9563 1.4035 0.0098 -178.543 -179.9566 0.7198 -0.01 -179.3336 47.8382 -73.3112 166.9586 -131.4155 107.4351 -12.2951 -179.5958 2.0533 -0.369 -178.7199 179.9809 0.0 -1.4237 178.5953 179.9675 0.0005 -0.6923 179.3407 -179.9578 0.0203 0.0092 179.9873 -179.9904 0.0315 -0.0094 -179.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3750 LenP2D= 12697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.85D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00577 0.01672 0.01935 0.02116 0.02155 0.02157 0.02157 0.02158 0.02161 0.02165 0.02191 0.02640 0.02947 0.06971 0.07123 0.14190 0.15452 0.15980 0.16004 0.16010 0.16015 0.16159 0.16250 0.16336 0.22117 0.23568 0.23849 0.24991 0.25017 0.25097 0.27954 0.28917 0.31358 0.33427 0.34157 0.34244 0.34388 0.35088 0.35101 0.35251 0.35439 0.35782 0.37210 0.42359 0.43055 0.46255 0.46442 0.46639 0.52227 0.56591 RFO step: Lambda=-3.95416000D-08. 1 2 0.00032803 0.00000010 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.44551 3.44651 2.82738 2.69411 2.68980 2.87522 2.57878 2.64977 2.06457 2.65661 2.06367 2.65814 2.66524 2.06353 2.09027 2.09248 2.08268 2.06913 2.06949 2.12152 2.09792 2.06369 2.05457 2.13258 2.09593 2.09061 2.10611 2.08620 2.09182 2.10802 2.08329 2.07267 2.06657 2.14394 2.07524 2.06233 2.14556 2.03056 2.12758 2.12502 1.94800 1.94630 1.93066 1.87261 1.88835 1.87489 2.11044 2.14669 2.02582 -2.86794 0.28995 0.26312 -2.86218 -3.13195 0.03428 0.01998 -3.09698 3.13294 0.00192 -0.01884 3.13333 0.93793 -1.15629 3.04147 -2.21960 1.96936 -0.11606 -3.13164 0.03424 0.02662 -3.09068 -3.13947 -0.00933 -0.02223 3.10791 -3.13519 0.00695 -0.00403 3.13812 -3.13698 -0.00377 0.00406 3.13728 3.12737 -0.00586 -0.00285 -3.13608 0.00003 0.00002 0.00010 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00009 0.00031 0.00002 0.00005 -0.00008 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00008 0.00004 0.00004 -0.00009 -0.00017 0.00026 -0.00002 -0.00015 0.00017 -0.00004 -0.00006 0.00010 0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00009 0.00001 -0.00006 0.00013 0.00000 0.00005 -0.00013 0.00009 0.00051 0.00022 0.00035 0.00007 -0.00002 -0.00012 0.00013 0.00003 -0.00001 0.00003 -0.00016 -0.00012 0.00006 0.00019 0.00024 0.00034 0.00047 0.00051 0.00019 0.00013 -0.00010 -0.00016 -0.00004 -0.00002 0.00005 0.00006 0.00008 0.00009 0.00005 0.00005 0.00002 -0.00006 0.00002 -0.00007 -0.00004 0.00005 -0.00005 0.00004 0.00006 0.00004 0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00010 0.00001 0.00001 -0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00045 -0.00026 -0.00013 0.00006 0.00004 0.00015 -0.00028 -0.00016 -0.00002 -0.00012 0.00028 0.00019 0.00052 0.00047 0.00046 0.00033 0.00028 0.00028 -0.00006 -0.00022 0.00013 -0.00002 0.00015 0.00008 0.00004 -0.00003 -0.00008 -0.00009 0.00002 0.00000 -0.00012 0.00001 -0.00011 0.00003 0.00005 -0.00009 0.00011 -0.00002 0.00017 0.00013 0.00041 0.00000 0.00005 -0.00009 -0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00011 0.00006 0.00005 -0.00008 -0.00021 0.00028 -0.00002 -0.00012 0.00014 -0.00007 -0.00001 0.00008 0.00005 -0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00005 0.00010 -0.00005 0.00003 -0.00010 0.00007 0.00006 -0.00004 0.00023 0.00013 0.00001 0.00003 -0.00015 -0.00013 -0.00003 -0.00010 0.00013 0.00006 0.00058 0.00066 0.00070 0.00067 0.00075 0.00079 0.00013 -0.00009 0.00003 -0.00019 0.00011 0.00005 0.00009 0.00003 0.00000 -0.00001 0.00006 0.00006 -0.00009 -0.00005 -0.00009 -0.00004 0.00001 -0.00004 0.00007 0.00002 3.44568 3.44664 2.82779 2.69411 2.68985 2.87512 2.57872 2.64979 2.06457 2.65657 2.06366 2.65817 2.66520 2.06354 2.09028 2.09250 2.08269 2.06914 2.06949 2.12141 2.09798 2.06375 2.05449 2.13237 2.09621 2.09059 2.10599 2.08634 2.09176 2.10801 2.08338 2.07272 2.06649 2.14398 2.07526 2.06232 2.14555 2.03057 2.12753 2.12505 1.94797 1.94631 1.93069 1.87256 1.88845 1.87485 2.11047 2.14659 2.02589 -2.86788 0.28991 0.26335 -2.86205 -3.13194 0.03431 0.01982 -3.09711 3.13291 0.00183 -0.01871 3.13339 0.93851 -1.15563 3.04217 -2.21893 1.97012 -0.11526 -3.13151 0.03415 0.02665 -3.09087 -3.13936 -0.00928 -0.02214 3.10794 -3.13520 0.00694 -0.00396 3.13817 -3.13708 -0.00381 0.00397 3.13724 3.12738 -0.00590 -0.00278 -3.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.001066 0.000328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.822831e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 7 8 4 5 6 10 11 8 12 7 13 9 9 14 15 16 17 18 19 1.8233 1.8238 1.4962 1.4257 1.4234 1.5215 1.3646 1.4022 1.0925 1.4058 1.092 1.4066 1.4104 1.092 1.1061 1.1073 1.1021 1.0949 1.0951 -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 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 4 4 5 3 3 10 3 3 8 3 3 7 1 1 6 2 2 5 7 7 8 4 4 4 15 15 16 4 4 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 5 6 6 10 11 11 8 12 12 7 13 13 6 9 9 5 9 9 8 14 14 15 16 17 16 17 17 18 19 19 121.5544 120.202 118.241 117.7181 122.1876 120.0877 119.7834 120.6711 119.5306 119.8527 120.7807 119.3638 118.7552 118.4058 122.8389 118.9025 118.1627 122.9317 116.3424 121.9013 121.7545 111.6122 111.5148 110.6187 107.2925 108.1946 107.4236 120.9195 122.9962 116.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 3 3 10 10 3 3 12 12 3 3 13 13 1 1 6 6 2 2 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 10 11 10 11 8 12 8 12 7 13 7 13 15 16 17 15 16 17 18 19 18 19 2 9 2 9 1 9 1 9 8 14 8 14 7 14 7 -164.3207 16.6128 15.0758 -163.9907 -179.4476 1.9641 1.1445 -177.4438 179.5044 0.1102 -1.0794 179.5265 53.7394 -66.2506 174.2636 -127.1737 112.8363 -6.6495 -179.4298 1.9618 1.5254 -177.083 -179.8782 -0.5346 -1.2737 178.0699 -179.6334 0.3981 -0.2306 179.8009 -179.7359 -0.2158 0.2326 179.7528 179.1849 -0.336 -0.1633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.00229999999993 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-0.31559 -0.11839 -0.57563 -0.10861 0.03263 0.01629 -0.07394 -0.41711 -0.48174 0.04379 -0.70466 1.67519 0.62490 -0.17046 -0.24212 0.18327 0.27896 0.65244 -0.43874 0.54169 -1.24620 0.16362 -0.72920 -0.73750 0.63628 0.09220 0.28970 0.59044 0.14993 0.54393 -0.13011 0.05919 -0.49815 -0.32932 -0.55017 -0.37907 0.49839 -0.83178 -0.96938 -0.70526 -1.50468 0.13245 1.24668 0.04505 1.13787 -0.87690 -0.49704 0.61489 0.03763 0.37400 -1.09648 0.41951 -0.58433 0.12566 -0.19124 -0.73432 0.57432 -0.27505 0.15345 -0.16895 -0.00644 -0.03326 -0.85537 0.61745 0.36729 -3.08699 -1.54182 1.89676 0.86693 -0.14298 -0.00198 0.00073 -0.02091 0.00322 0.00511 -0.00006 -0.07251 -0.00303 -0.11698 0.00689 -0.01237 0.02492 0.10358 -0.01857 -0.01966 0.11244 -0.05799 -0.01493 -0.00062 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22404 0.97441 1.00976 1.08878 0.92393 1.79902 1.78759 1.80232 0.22713 0.22794 0.22753 0.88163 0.73744 0.91609 0.85164 0.61855 0.95968 0.74381 1.22404 0.97440 1.00980 1.08887 0.92369 1.79811 1.78851 1.80231 0.22718 0.22787 0.22753 0.87021 0.74913 0.91594 0.83285 0.63695 0.95942 1.17432 0.81383 0.76175 0.40296 0.92979 0.92921 0.77488 -0.11749 -0.32573 0.20871 1.17441 0.81398 0.76213 0.34327 0.90262 0.89206 0.78718 -0.15267 -0.02603 0.13971 1.17430 0.81392 0.74860 0.53764 0.91037 0.94794 0.78817 0.06008 0.19417 0.22095 1.17429 0.81394 0.74746 0.53952 0.91225 0.94866 0.78961 0.02640 0.18236 0.23057 1.17435 0.81394 0.75095 0.61895 0.93489 0.83637 0.83246 -0.00441 -0.05930 0.25318 1.17436 0.81395 0.75173 0.61235 0.92775 0.84391 0.83189 -0.01119 -0.05760 0.25394 1.17431 0.81402 0.74905 0.50558 0.95312 0.89407 0.79783 0.18323 -0.07240 0.21192 1.17418 0.81428 0.72518 0.73202 0.91914 0.90270 0.91996 0.22418 0.18369 0.21170 1.17440 0.81415 0.75159 0.62024 0.94053 0.89252 0.79636 0.25460 0.18993 0.26471 0.51467 0.21506 0.51583 0.22242 0.51164 0.21359 0.51182 0.25170 0.51335 0.25715 0.51291 0.25198 0.51745 0.25898 0.51909 0.25104 -1.9337 0.2633 -0.1572 1.9579 -73.8450 -79.4719 -81.1184 -0.8263 0.4540 -1.1223 4.3001 -1.3268 -2.9733 -0.8263 0.4540 -1.1223 -81.2992 -5.6746 -0.8343 -37.9268 1.1019 -0.8636 -22.2141 -0.6491 3.3045 2.2551 -1898.0350 -1499.6665 -131.1493 13.3702 1.1352 9.7801 -9.9411 3.4148 -11.8202 -597.9901 -373.5297 -277.7096 -11.5320 -8.3464 1.5558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00229999999993 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.555400 0.000000 4.119999 4.120998 0.000000 5.311844 5.332132 1.496184 0.000000 4.621352 2.786484 1.425662 2.550209 0.000000 2.786906 4.619782 1.423383 2.531249 2.445189 0.000000 1.823284 4.075617 2.448355 3.818661 2.798093 1.405818 0.000000 4.078302 1.823813 2.446351 3.827458 1.402199 2.796036 2.393409 0.000000 2.782637 2.782728 2.877616 4.373717 2.470947 2.469736 1.406627 1.410382 0.000000 5.440548 6.658334 2.582861 1.521498 3.891395 2.941681 4.341395 5.016837 5.249026 0.000000 6.547011 5.556405 2.505200 1.364630 2.989435 3.770534 4.940642 4.382721 5.236396 2.501791 0.000000 5.713115 2.895309 2.194354 2.786433 1.092525 3.444799 3.889915 2.161000 3.447374 4.262226 2.709282 0.000000 2.891678 5.711422 2.193063 2.757826 3.445736 1.092047 2.162057 3.887704 3.444460 2.572827 4.094417 4.366579 0.000000 2.930266 2.925841 3.969588 5.465688 3.461313 3.461968 2.189618 2.191491 1.091974 6.309977 6.306657 4.346531 4.345719 0.000000 5.164746 6.766663 2.844339 2.185913 4.123397 2.928246 4.220800 5.102802 5.192323 1.106124 3.278266 4.591600 2.477665 6.201679 0.000000 5.102870 7.032965 2.932440 2.185587 4.326240 2.900038 4.254415 5.306232 5.327177 1.107294 3.196959 4.846732 2.252810 6.342617 1.782626 0.000000 6.533624 7.472259 3.510805 2.170391 4.694876 4.031324 5.431985 5.927502 6.283863 1.102108 2.601168 4.863196 3.655396 7.357506 1.788700 1.780890 0.000000 7.439353 6.613229 3.505133 2.143973 4.077970 4.662996 5.917330 5.474318 6.303018 2.716482 1.094935 3.736098 4.805382 7.380531 3.547415 3.423915 2.346600 0.000000 6.846106 4.932092 2.780106 2.165459 2.722627 4.164257 5.120594 4.058508 5.127273 3.522923 1.095126 2.116720 4.709723 6.136687 4.235068 4.149241 3.696260 1.857994 0.000000 0.7532414 0.6580152 0.3537569 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= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3738 LenP2D= 12583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1266.95281980116 -1267.01353400214 -0.060714200979 -1267.17803132578 -0.164497323638 -1267.16956479210 0.008466533681 -1267.19371769517 -0.024152903075 -1267.19685520130 -0.003137506127 -1267.19689971594 -0.000044514639 -1267.19691778865 -0.000018072717 -1267.19713830705 -0.000220518396 -1267.19713829419 0.000000012864 -1267.19713838237 -0.000000088184 -1267.19713859282 -0.000000210453 -1267.19713861013 -0.000000017309 -1267.19713861037 -0.000000000239 -1267.19713861045 -0.000000000078 -1267.19713861044 0.000000000010 -1267.19713861 16 1.263547136668e+03 -4.421677374857e+03 1.176180830662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60790400e-01 1.03606989e-01 -6.18444233e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021627210 0.038313006 0.002289576 0.023757445 -0.037014212 -0.002774675 -0.005023084 0.000159960 0.001352901 -0.028591252 -0.002566549 -0.001970534 0.007333464 -0.018089711 -0.001224486 0.003000965 0.017215045 -0.000738208 -0.018071747 -0.030328525 -0.001503008 -0.021368546 0.028832083 0.003258637 0.020580863 0.001368406 0.000029830 0.001912289 -0.002357656 0.000158674 -0.000112148 -0.000439857 -0.000234884 -0.004332624 -0.002324937 -0.000910695 -0.003653648 0.002976924 -0.000210036 0.004705813 0.000199715 -0.000315605 0.003523636 0.004368626 -0.004733791 0.000808972 0.008215235 0.002116251 -0.003919586 -0.002537244 0.001813821 -0.006245210 -0.000646177 -0.000625563 0.004067188 -0.005344132 0.004221798 0.038313006 0.012377481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.20999721839 -1267.21001619336 -0.000018974968 -1267.21001607854 0.000000114816 -1267.21001625039 -0.000000171848 -1267.21001626267 -0.000000012277 -1267.21001626499 -0.000000002323 -1267.21001626501 -0.000000000015 -1267.21001626503 -0.000000000029 -1267.21001626504 -0.000000000008 -1267.21001627 9 1.262798437122e+03 -4.390527706165e+03 1.161057952677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712919 -100.712370 -9.983575 -9.983475 -9.946138 -9.937725 -9.936457 -9.930908 -9.930729 -9.906406 -9.905004 -9.191917 -9.191365 -7.017760 -7.017223 -7.003915 -7.003555 -7.003354 -7.003002 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97469 1.01022 1.08897 0.93064 1.79873 1.78624 1.80249 0.22756 0.22858 0.22786 0.87286 0.71335 0.91434 0.87987 0.64991 0.97962 0.74384 1.22402 0.97467 1.01026 1.08903 0.93039 1.79725 1.78770 1.80251 0.22767 0.22845 0.22786 0.85402 0.73204 0.91452 0.85259 0.67645 0.98004 1.17441 0.81387 0.75843 0.46697 0.91021 0.91131 0.76304 -0.09825 -0.31047 0.21988 1.17446 0.81401 0.76259 0.35379 0.88429 0.90591 0.76798 -0.14946 -0.07064 0.17514 1.17433 0.81397 0.74853 0.54970 0.90223 0.94511 0.78135 0.03489 0.17436 0.22626 1.17433 0.81397 0.74780 0.56191 0.90529 0.94339 0.78173 -0.00307 0.17173 0.24064 1.17450 0.81392 0.74826 0.66666 0.91753 0.79222 0.82338 -0.04500 -0.04463 0.25120 1.17451 0.81394 0.74973 0.65210 0.90446 0.80435 0.82385 -0.04910 -0.04199 0.25349 1.17434 0.81406 0.75121 0.52837 0.95517 0.88190 0.79096 0.17746 -0.03481 0.21616 1.17420 0.81429 0.72287 0.74499 0.91758 0.89196 0.92017 0.23254 0.17817 0.21404 1.17441 0.81418 0.75042 0.63251 0.93778 0.91031 0.76970 0.24404 0.17504 0.27053 0.51157 0.23333 0.51257 0.21884 0.50675 0.20849 0.50769 0.25563 0.50807 0.26185 0.51045 0.25618 0.51279 0.26455 0.51499 0.26533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl C C C C C C C C C H H H H H H H H -0.053757 -0.053304 0.390597 0.381929 -0.350727 -0.337728 -0.098047 -0.085333 -0.254821 -0.810806 -0.678915 0.255098 0.268590 0.284761 0.236675 0.230077 0.233370 0.222653 0.219687 0.00000 -9.93132986e-01 8.87182513e-02 -4.04979051e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5243 0.2255 -0.1029 2.5364 -73.7245 -80.7420 -82.1115 -0.6053 0.3108 -0.9151 5.1348 -1.8827 -3.2522 -0.6053 0.3108 -0.9151 -90.1666 -6.8458 0.5091 -45.6987 1.4124 0.1346 -23.3631 0.5313 2.7998 3.1133 -1976.4893 -1601.6440 -112.8739 21.8339 -7.0912 17.5579 42.1050 -5.2895 45.1390 -634.0760 -391.5918 -292.8367 8.6175 -9.2904 0.3319 0 -1267.2100163 4.327E-9 2.778E-5 3.8176167,-1.3997176,-2.4178991,-0.4499966,0.231094,-0.6803729 C01 [X(C9H8Cl2)] -0.993133 0.0887183 -0.0404979 @ 0.000014850 0.000032598 0.000004392 0.000019180 -0.000012658 -0.000008101 0.000101250 -0.000008042 -0.000008735 -0.000155337 -0.000004220 0.000004447 -0.000000758 -0.000008936 0.000000239 0.000016831 0.000027054 0.000007639 -0.000041273 -0.000018887 0.000001919 0.000004523 0.000035934 -0.000001389 -0.000002618 -0.000015119 -0.000003357 0.000018313 -0.000017931 -0.000003358 0.000032180 -0.000006501 0.000005982 -0.000007545 0.000004579 -0.000003279 -0.000005850 -0.000003963 0.000002982 0.000002575 0.000012660 -0.000002670 0.000001163 0.000000485 0.000002694 -0.000004675 -0.000001163 0.000003107 -0.000006133 -0.000004422 0.000012409 -0.000000797 -0.000007147 -0.000005424 0.000014120 -0.000004320 -0.000009495 179.00229999999993 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000110604 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.00229999999993 0 1 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2650.inp" -scrdir="/scratch/" chk=000110604-Freq.chk nprocshared=12 mem=21GB #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 000110604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000146 0.000051 0.040962 0.012334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.4613401065 142 320 142 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00229999999993 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.555400 0.000000 4.119999 4.120997 0.000000 5.311844 5.332131 1.496184 0.000000 4.621351 2.786483 1.425662 2.550209 0.000000 2.786906 4.619781 1.423383 2.531249 2.445188 0.000000 1.823284 4.075616 2.448355 3.818661 2.798093 1.405818 0.000000 4.078302 1.823813 2.446350 3.827457 1.402198 2.796035 2.393408 0.000000 2.782637 2.782727 2.877616 4.373716 2.470946 2.469735 1.406627 1.410381 0.000000 5.440548 6.658334 2.582861 1.521499 3.891395 2.941682 4.341395 5.016837 5.249026 0.000000 6.547012 5.556405 2.505200 1.364630 2.989435 3.770534 4.940643 4.382721 5.236396 2.501791 0.000000 5.713115 2.895308 2.194354 2.786432 1.092525 3.444800 3.889916 2.161000 3.447374 4.262226 2.709282 0.000000 2.891678 5.711421 2.193063 2.757826 3.445736 1.092047 2.162058 3.887704 3.444460 2.572827 4.094417 4.366579 0.000000 2.930266 2.925840 3.969589 5.465688 3.461312 3.461968 2.189618 2.191491 1.091974 6.309977 6.306657 4.346531 4.345719 0.000000 5.164747 6.766663 2.844340 2.185913 4.123397 2.928247 4.220801 5.102802 5.192323 1.106124 3.278267 4.591600 2.477665 6.201680 0.000000 5.102870 7.032964 2.932440 2.185587 4.326239 2.900039 4.254415 5.306231 5.327177 1.107293 3.196959 4.846732 2.252809 6.342617 1.782626 0.000000 6.533624 7.472258 3.510805 2.170391 4.694876 4.031324 5.431985 5.927501 6.283863 1.102107 2.601168 4.863196 3.655395 7.357506 1.788700 1.780890 0.000000 7.439353 6.613228 3.505133 2.143973 4.077970 4.662996 5.917330 5.474317 6.303018 2.716482 1.094935 3.736098 4.805382 7.380531 3.547415 3.423914 2.346600 0.000000 6.846106 4.932091 2.780106 2.165458 2.722627 4.164257 5.120593 4.058507 5.127272 3.522924 1.095126 2.116719 4.709722 6.136687 4.235068 4.149240 3.696260 1.857994 0.000000 C9H8Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00229999999993 AuxInfo=1/0/N:11,10,5,6,9,4,3,8,7,2,1/E:(3,4)(8,9)(10,11)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClClC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s3;s3;s3;s1s6;s2s5;s7s8;s4;s4;s5;s6;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.7532415 0.6580153 0.3537570 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= 4095 NPrTT= 19954 LenC2= 3738 LenP2D= 12583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1266.99806740558 -1267.04841394826 -0.050346542681 -1267.19417852942 -0.145764581154 -1267.18390126763 0.010277261790 -1267.20633041673 -0.022429149103 -1267.20989100318 -0.003560586451 -1267.20992452640 -0.000033523216 -1267.20993952247 -0.000014996072 -1267.20994065020 -0.000001127726 -1267.21003498429 -0.000094334090 -1267.21003514944 -0.000000165150 -1267.21003507246 0.000000076972 -1267.21003519303 -0.000000120569 -1267.21003519821 -0.000000005181 -1267.21003519873 -0.000000000516 -1267.21003519876 -0.000000000035 -1267.21003519876 0.000000000005 -1267.21003520 17 1.262798706308e+03 -4.390528490450e+03 1.161058408837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090681. IVT= 81868 IEndB= 81868 NGot= 2818572288 MDV= 2766943640 LenX= 2766943640 LenY= 2766923035 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014635. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.39D+02 1.34D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 5.83D+01 1.58D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 6.25D-01 1.79D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 6.49D-04 3.81D-03. 42 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 2.07D-07 5.94D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 2.59D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 4.32D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.801 -10.092 149.602 -2.524 3.078 50.158 283.806 -33.896 302.728 -8.277 8.349 74.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490S Wed Aug 9 21:10:30 2017 -100.71290 -100.71236 -9.98357 -9.98348 -9.94613 -9.93772 -9.93645 -9.93091 -9.93073 -9.90641 -9.90500 -9.19190 -9.19136 -7.01774 -7.01721 -7.00390 -7.00354 -7.00334 -7.00299 -0.83420 -0.79779 -0.77445 -0.73520 -0.68670 -0.68046 -0.63333 -0.58490 -0.55261 -0.50112 -0.48084 -0.45224 -0.42986 -0.41432 -0.40064 -0.39208 -0.38035 -0.36978 -0.36357 -0.34875 -0.33310 -0.32109 -0.32010 -0.29740 -0.28125 -0.27553 -0.25782 -0.23131 -0.21939 -0.08619 -0.05983 -0.04263 -0.01038 -0.00011 0.07845 0.08547 0.10034 0.11452 0.11846 0.13655 0.14667 0.15211 0.16218 0.16510 0.18184 0.21624 0.22463 0.23666 0.24551 0.24799 0.26606 0.27387 0.29914 0.30571 0.31075 0.32938 0.33704 0.34824 0.35295 0.35750 0.36714 0.37906 0.39167 0.39400 0.40531 0.41177 0.42879 0.46597 0.47157 0.47659 0.49216 0.50293 0.53577 0.56304 0.58757 0.61312 0.62560 0.63759 0.64831 0.66598 0.68509 0.69174 0.69390 0.78445 0.80398 0.82703 0.87990 0.89225 0.90174 0.93739 0.95504 0.98952 1.03043 1.07370 1.07633 1.08813 1.12853 1.13519 1.18786 1.21069 1.24699 1.27846 1.33278 1.40622 5.86096 5.87140 5.88975 5.90005 5.90384 5.90926 8.76525 8.84609 22.25102 22.47390 22.49630 22.59688 22.61792 22.63780 22.68286 22.69723 22.76064 217.65968 217.75653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl C C C C C C C C C H H H H H H H H -0.053712 -0.053278 0.390720 0.382053 -0.350899 -0.337794 -0.098084 -0.085332 -0.254855 -0.810807 -0.678959 0.255171 0.268576 0.284751 0.236647 0.230054 0.233361 0.222663 0.219724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl C C C C C C C C C -0.053712 -0.053278 0.390720 0.382053 -0.095728 -0.069218 -0.098084 -0.085332 0.029897 -0.110745 -0.236572 0.00000 9.97357080e-01 -1.42139581e-02 2.50953373e-02 1.55801257e+02 -1.00915454e+01 1.49601811e+02 -2.52416113e+00 3.07809113e+00 5.01579792e+01 -6.2241 -5.6987 -0.0036 -0.0032 -0.0023 3.6931 28.4010 114.5302 150.6740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2993 114.5299 150.6716 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