Gaussian 09 GINC-KIMIK2020 CBGUSER 000237820 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 143.54930000000002 0 1 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26681.inp" -scrdir="/scratch/" chk=000237820.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237820 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 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 7 3 5 8 9 4 11 12 6 10 13 7 14 15 7 16 17 18 19 20 21 22 23 24 25 26 27 1.8227 1.5483 1.5536 1.5372 1.5446 1.5394 1.1053 1.105 1.5412 1.532 1.1214 1.5226 1.1104 1.1086 1.5232 1.1089 1.1083 1.1168 1.098 1.0939 1.0946 1.095 1.0937 1.0948 1.0957 1.0956 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 5 5 8 2 2 2 4 4 11 3 3 3 6 6 10 2 2 2 7 7 14 4 4 4 7 7 16 1 1 1 5 5 6 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 8 9 8 9 9 4 11 12 11 12 12 6 10 13 10 13 13 7 14 15 14 15 15 7 16 17 16 17 17 5 6 18 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.9592 110.3602 108.8236 111.0278 107.8868 108.7123 112.0178 109.509 109.7987 109.7387 109.8674 105.7143 110.0669 110.8728 108.5424 110.5208 108.1472 108.6132 115.4996 108.6563 109.1233 107.7379 109.919 105.4125 112.1022 109.8001 109.7444 108.9648 110.3344 105.6909 109.2267 108.3811 103.7821 114.4071 110.0676 110.4173 111.6678 111.6863 111.815 106.9635 106.6981 107.7214 111.2486 112.1033 111.2809 107.226 107.0922 107.6397 111.1915 111.3663 112.0604 107.1856 107.3021 107.4873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 11 11 11 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 11 12 4 11 12 4 11 12 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 10 13 6 10 13 6 10 13 7 16 17 7 16 17 7 16 17 25 26 27 25 26 27 25 26 27 1 6 18 1 6 18 1 6 18 1 5 18 1 5 18 1 5 18 -54.4597 -176.4491 67.897 68.3576 -53.6318 -169.2857 -172.4308 65.5798 -50.0741 46.7405 -74.4111 171.1351 -75.6827 163.1657 48.7119 165.2898 44.1382 -70.3156 -45.0949 74.6311 -164.5705 77.0955 -163.1785 -42.3801 -164.374 -44.648 76.1504 -59.527 60.5305 -178.8598 -178.8 -58.7425 61.8672 60.7088 -179.2337 -58.624 59.8596 -177.5446 -58.3222 -178.2825 -55.6866 63.5358 -62.458 60.1378 179.3602 -55.5963 65.6696 -178.5695 -178.3993 -57.1334 58.6274 62.8288 -175.9053 -60.1444 59.5907 179.0604 -60.4951 -178.0772 -58.6075 61.8369 -59.589 59.8807 -179.6749 76.921 -44.7469 -169.7497 -161.4328 76.8993 -48.1035 -47.0583 -168.7262 66.271 -73.708 48.4225 173.2405 164.5467 -73.3228 51.4952 48.9314 171.0619 -64.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 23265 LenC2= 4717 LenP2D= 16307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.79D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00266 0.00343 0.00482 0.00487 0.00661 0.01866 0.02123 0.03355 0.03557 0.03857 0.04453 0.04683 0.04699 0.04778 0.05004 0.05056 0.05319 0.05383 0.05461 0.05465 0.05506 0.05595 0.05637 0.06074 0.06780 0.07218 0.08342 0.08554 0.08889 0.09081 0.09536 0.10584 0.13678 0.14184 0.15164 0.15532 0.15934 0.16000 0.16000 0.16000 0.16005 0.16016 0.16075 0.16174 0.16511 0.17081 0.17773 0.21326 0.26117 0.27113 0.27404 0.27970 0.28498 0.29259 0.29638 0.29731 0.30676 0.31602 0.31891 0.32589 0.32710 0.32775 0.32854 0.33113 0.33244 0.34131 0.34165 0.34195 0.34252 0.34272 0.34289 0.34353 0.34411 0.35495 RFO step: Lambda=-3.26069597D-07. 1 2 0.00107061 0.00000090 0.00000194 0.00000177 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.65516 2.94683 2.95034 2.93603 2.93432 2.92631 2.09543 2.10209 2.92143 2.91741 2.09512 2.90468 2.10397 2.09004 2.89849 2.10363 2.08837 2.08327 2.08158 2.09188 2.09034 2.09083 2.09190 2.09159 2.08971 2.09036 2.09337 1.90954 1.92862 1.90105 1.95627 1.88267 1.88426 1.99270 1.90128 1.90199 1.91503 1.88878 1.85937 1.91242 1.94300 1.90181 1.93435 1.88164 1.88918 2.04313 1.87847 1.92429 1.83286 1.91656 1.85712 1.97508 1.89479 1.93873 1.86608 1.91818 1.86615 1.93708 1.89753 1.75550 1.98404 1.92950 1.94689 1.96488 1.91590 1.93180 1.89365 1.87237 1.88277 1.93175 1.94412 1.93920 1.88227 1.87919 1.88482 1.93933 1.94313 1.93648 1.88180 1.87908 1.88135 -0.90363 -3.05089 1.21021 1.25835 -0.88891 -2.91099 -2.95771 1.17821 -0.84386 0.77037 -1.28702 2.97742 -1.37527 2.85053 0.83177 2.83593 0.77855 -1.24020 -1.03304 1.07834 -3.12840 1.10179 -3.07002 -0.99358 -3.11037 -0.99899 1.07745 -1.06345 1.03056 3.13283 -3.13446 -1.04045 1.06183 1.03132 3.12533 -1.05558 1.01454 -3.12270 -1.04040 -3.12887 -0.98292 1.09938 -1.10661 1.03933 3.12163 -0.95784 1.11085 -3.12518 -3.10890 -1.04020 1.00694 1.10965 -3.10484 -1.05769 1.03571 3.13356 -1.05426 -3.11415 -1.01630 1.07906 -1.05410 1.04375 3.13911 1.38517 -0.76028 -2.96550 -2.81611 1.32162 -0.88359 -0.82568 -2.97113 1.10684 -1.32616 0.84083 3.03686 2.87175 -1.24444 0.95159 0.85235 3.01934 -1.06781 0.00017 -0.00003 0.00015 -0.00008 0.00002 0.00006 0.00002 0.00004 0.00008 -0.00003 -0.00004 -0.00001 -0.00006 0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00006 0.00007 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00084 0.00011 0.00007 0.00015 0.00008 0.00008 -0.00001 -0.00008 0.00010 0.00005 -0.00006 -0.00007 0.00004 -0.00004 -0.00007 0.00000 -0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00012 0.00004 0.00013 -0.00008 0.00011 -0.00007 -0.00006 -0.00003 0.00014 0.00019 -0.00018 -0.00006 -0.00020 0.00020 -0.00006 0.00016 -0.00005 -0.00005 0.00001 0.00016 -0.00025 0.00062 -0.00023 -0.00029 0.00001 -0.00018 -0.00002 0.00050 -0.00004 -0.00028 -0.00008 -0.00006 -0.00002 0.00021 -0.00010 0.00000 0.00013 0.00011 0.00004 -0.00011 -0.00003 -0.00016 0.00004 -0.00002 0.00013 -0.00004 -0.00010 -0.00002 0.00008 0.00010 -0.00002 -0.00012 -0.00004 -0.00002 -0.00040 -0.00059 -0.00057 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-0.00232 -0.00256 -0.00241 -0.00251 -0.00233 -0.00218 -0.00228 0.00071 0.00061 0.00094 0.00106 0.00095 0.00128 0.00121 0.00111 0.00144 0.00038 0.00085 0.00028 0.00044 0.00091 0.00033 0.00031 0.00078 0.00021 0.00130 0.00110 0.00122 0.00085 0.00065 0.00077 0.00090 0.00071 0.00083 0.00082 0.00128 0.00068 0.00136 0.00182 0.00122 0.00119 0.00166 0.00105 -0.00050 -0.00097 -0.00028 -0.00053 -0.00100 -0.00032 -0.00027 -0.00074 -0.00006 3.65668 2.94671 2.95090 2.93583 2.93430 2.92653 2.09547 2.10219 2.92177 2.91723 2.09498 2.90460 2.10377 2.09020 2.89826 2.10361 2.08849 2.08322 2.08172 2.09208 2.09047 2.09097 2.09203 2.09174 2.08985 2.09050 2.09351 1.90941 1.92865 1.90114 1.95587 1.88318 1.88418 1.99282 1.90126 1.90163 1.91540 1.88863 1.85941 1.91192 1.94317 1.90201 1.93445 1.88160 1.88925 2.04302 1.87869 1.92418 1.83331 1.91641 1.85684 1.97538 1.89446 1.93882 1.86648 1.91804 1.86581 1.93664 1.89709 1.75551 1.98465 1.92964 1.94689 1.96493 1.91623 1.93166 1.89354 1.87234 1.88267 1.93198 1.94410 1.93908 1.88229 1.87910 1.88482 1.93932 1.94312 1.93672 1.88165 1.87902 1.88132 -0.90444 -3.05226 1.20901 1.25697 -0.89084 -2.91276 -2.95912 1.17625 -0.84566 0.76985 -1.28820 2.97650 -1.37547 2.84966 0.83118 2.83575 0.77770 -1.24079 -1.03443 1.07707 -3.12969 1.09998 -3.07171 -0.99528 -3.11184 -1.00034 1.07609 -1.06582 1.02834 3.13051 -3.13702 -1.04285 1.05932 1.02899 3.12316 -1.05786 1.01525 -3.12209 -1.03947 -3.12781 -0.98197 1.10066 -1.10540 1.04045 3.12307 -0.95746 1.11170 -3.12491 -3.10846 -1.03930 1.00728 1.10997 -3.10405 -1.05748 1.03701 3.13466 -1.05304 -3.11330 -1.01565 1.07983 -1.05320 1.04446 3.13994 1.38599 -0.75900 -2.96482 -2.81476 1.32344 -0.88238 -0.82448 -2.96947 1.10790 -1.32666 0.83986 3.03658 2.87122 -1.24544 0.95128 0.85208 3.01860 -1.06787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000029 0.004534 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.955973e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 7 3 5 8 9 4 11 12 6 10 13 7 14 15 7 16 17 18 19 20 21 22 23 24 25 26 27 1.9342 1.5594 1.5613 1.5537 1.5528 1.5485 1.1089 1.1124 1.546 1.5438 1.1087 1.5371 1.1134 1.106 1.5338 1.1132 1.1051 1.1024 1.1015 1.107 1.1062 1.1064 1.107 1.1068 1.1058 1.1062 1.1078 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 5 5 8 2 2 2 4 4 11 3 3 3 6 6 10 2 2 2 7 7 14 4 4 4 7 7 16 1 1 1 5 5 6 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 8 9 8 9 9 4 11 12 11 12 12 6 10 13 10 13 13 7 14 15 14 15 15 7 16 17 16 17 17 5 6 18 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.4086 110.5017 108.9219 112.0859 107.8688 107.9604 114.1735 108.9351 108.9762 109.7233 108.2193 106.5338 109.5738 111.3254 108.9657 110.83 107.8101 108.2419 117.0628 107.6284 110.2536 105.0152 109.8106 106.405 113.1639 108.5635 111.0811 106.9182 109.9038 106.9228 110.9862 108.7203 100.5825 113.6769 110.5523 111.5485 112.5794 109.7732 110.6841 108.4983 107.2787 107.8749 110.6813 111.3901 111.1081 107.8461 107.6697 107.9924 111.1157 111.333 110.952 107.819 107.6635 107.7936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 11 11 11 12 12 12 3 3 3 10 10 10 13 13 13 3 3 3 6 6 6 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 11 12 4 11 12 4 11 12 7 14 15 7 14 15 7 14 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 10 13 6 10 13 6 10 13 7 16 17 7 16 17 7 16 17 25 26 27 25 26 27 25 26 27 1 6 18 1 6 18 1 6 18 1 5 18 1 5 18 1 5 -51.7742 -174.8033 69.3402 72.0984 -50.9307 -166.7872 -169.4642 67.5067 -48.3498 44.1389 -73.7406 170.5934 -78.7974 163.3231 47.6571 162.4871 44.6076 -71.0584 -59.1886 61.7844 -179.2443 63.1277 -175.8993 -56.928 -178.211 -57.2379 61.7334 -60.9314 59.0466 179.4981 -179.5911 -59.6131 60.8384 59.0905 179.0684 -60.4801 58.1288 -178.9177 -59.6107 -179.2709 -56.3173 62.9897 -63.4042 59.5494 178.8564 -54.8804 63.6471 -179.0599 -178.1269 -59.5993 57.6937 63.5785 -177.894 -60.601 59.3418 179.5398 -60.4048 -178.4277 -58.2297 61.8257 -60.3954 59.8025 179.8579 79.3644 -43.5608 -169.9104 -161.3513 75.7234 -50.6261 -47.3079 -170.2331 63.4173 -75.9835 48.176 173.9994 164.5394 -71.3011 54.5224 48.8361 172.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.410187 0.000000 3.957309 1.548263 0.000000 3.288840 2.560065 1.539403 0.000000 2.732843 1.553585 2.540253 2.966319 0.000000 2.719139 3.014063 2.524521 1.541208 2.560313 0.000000 1.822742 2.601637 2.959649 2.542093 1.522570 1.523246 0.000000 3.191632 1.537176 2.533002 3.110167 2.547619 3.773356 3.254707 0.000000 4.816599 1.544636 2.515210 3.898073 2.504719 4.356631 3.893360 2.504454 0.000000 4.627761 3.914126 2.529263 1.531962 4.402909 2.525384 3.889502 4.465905 5.042146 0.000000 4.727946 2.182144 1.105285 2.177316 3.499412 3.485640 3.985586 2.719365 2.792740 2.738005 0.000000 4.686224 2.185665 1.105004 2.178756 2.843826 2.785011 3.330672 3.484376 2.669878 2.775420 1.761893 0.000000 2.858408 2.778593 2.173749 1.121384 3.285134 2.170115 2.796991 2.726030 4.229941 2.168190 2.525183 3.095136 0.000000 3.686274 2.179512 2.888272 3.487261 1.110390 2.929020 2.140407 3.479718 2.593760 4.731371 3.879981 2.753075 4.072446 0.000000 2.803005 2.184282 3.493763 3.932337 1.108602 3.499360 2.167335 2.695396 2.817521 5.422321 4.331678 3.870671 4.036408 1.765297 0.000000 3.692162 3.456222 2.813237 2.182354 2.915739 1.108853 2.155847 4.526735 4.533927 2.746575 3.803522 2.618811 3.094663 2.855579 3.928332 0.000000 2.806446 4.013548 3.488094 2.181216 3.505450 1.108290 2.172987 4.531926 5.422710 2.757495 4.331206 3.799463 2.499321 3.926856 4.311476 1.767083 0.000000 2.353604 3.548247 3.942215 3.509473 2.175383 2.180447 1.116774 4.267709 4.647671 4.698713 5.011318 4.110663 3.836045 2.402707 2.553613 2.448656 2.550790 0.000000 2.682000 2.194252 2.685804 2.696780 2.955211 3.430266 3.128313 1.097958 3.464268 3.990455 2.869026 3.755838 1.971278 3.979496 3.223156 4.358236 3.969823 4.188797 0.000000 4.231598 2.191415 2.917000 3.706679 3.493187 4.641133 4.295359 1.093914 2.645059 4.850302 2.678912 3.838850 3.306026 4.294901 3.638710 5.335221 5.407960 5.325690 1.761537 0.000000 3.115809 2.193546 3.485242 3.983386 2.686161 4.343117 3.460356 1.094613 2.900414 5.422774 3.783091 4.341940 3.554772 3.650914 2.368957 5.114300 5.045447 4.310043 1.759073 1.767423 0.000000 5.532634 2.193362 2.762390 4.236485 3.477692 5.007864 4.750543 2.763104 1.094986 5.189508 2.588553 2.973277 4.492275 3.632676 3.814418 5.214432 6.044817 5.601990 3.694273 2.456111 3.315015 0.000000 5.355143 2.203056 2.782786 4.176933 2.753022 4.454028 4.103583 3.477951 1.093710 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-0.05929 -0.03180 -0.02946 0.03181 0.00368 0.00391 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22407 0.97384 1.01164 1.07749 0.92648 1.80273 1.79730 1.78881 0.22753 0.22810 0.22853 0.92086 0.85021 0.74527 0.97047 0.86898 0.65557 1.17436 0.81403 0.72586 0.46929 0.86302 0.85044 0.85899 -0.05380 -0.03228 -0.06216 1.17430 0.81411 0.72160 0.65668 0.86693 0.88340 0.91187 0.06493 0.15512 0.23281 1.17430 0.81414 0.72217 0.53814 0.86478 0.86092 0.89515 -0.01063 0.01151 0.12155 1.17429 0.81413 0.72230 0.62336 0.86859 0.89460 0.90079 0.09752 0.12873 0.21316 1.17429 0.81417 0.72321 0.61940 0.88386 0.88061 0.90194 0.13975 0.08441 0.19685 1.17446 0.81393 0.72309 0.76954 0.91714 0.87685 0.76980 0.10267 0.17393 0.12449 1.17422 0.81424 0.72445 0.70151 0.92835 0.92224 0.87271 0.24344 0.22583 0.15032 1.17425 0.81421 0.72632 0.70950 0.89130 0.91173 0.91419 0.17888 0.22121 0.23630 1.17422 0.81427 0.72493 0.70869 0.89733 0.90264 0.92211 0.18874 0.20020 0.23783 0.51557 0.28192 0.51556 0.28774 0.51111 0.26886 0.51215 0.28158 0.51105 0.25409 0.51140 0.28969 0.51137 0.25014 0.51049 0.21781 0.51415 0.25699 0.51720 0.27258 0.51516 0.26301 0.51544 0.26568 0.51710 0.27008 0.51554 0.26662 0.51510 0.26373 0.51530 0.26477 0.51525 0.27457 0.0693 -1.4014 -1.5986 2.1270 -70.2419 -75.4153 -69.6454 0.8604 0.7482 -3.4051 1.5256 -3.6478 2.1221 0.8604 0.7482 -3.4051 2.5194 -46.6407 -18.8181 5.8125 -7.4596 -4.7313 -0.1824 -11.4462 -10.2526 0.5993 -1065.8618 -1029.9511 -376.6226 12.7472 13.1338 15.7563 -54.1240 10.5272 -32.9384 -346.4869 -244.0713 -219.6914 -14.5132 10.8799 2.7931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593320 0.000000 4.102375 1.559397 0.000000 3.427449 2.609100 1.548538 0.000000 2.869403 1.561251 2.547013 2.991072 0.000000 2.828105 3.045414 2.528238 1.545952 2.570753 0.000000 1.934229 2.642687 2.978051 2.570611 1.537091 1.533815 0.000000 3.432156 1.553680 2.557878 3.216308 2.583703 3.873052 3.357556 0.000000 5.009779 1.552776 2.532439 3.937999 2.517207 4.369418 3.925212 2.512545 0.000000 4.763977 3.967093 2.553465 1.543829 4.436108 2.543770 3.926657 4.576700 5.077812 0.000000 4.867887 2.187115 1.108851 2.187803 3.505510 3.494096 4.006164 2.713315 2.819318 2.768372 0.000000 4.827862 2.190259 1.112381 2.170828 2.852208 2.772851 3.340516 3.504647 2.662573 2.772191 1.780164 0.000000 2.989682 2.846677 2.177870 1.108689 3.315319 2.160474 2.823160 2.877733 4.304402 2.164296 2.531253 3.086026 0.000000 3.799940 2.174841 2.873194 3.468956 1.113371 2.888845 2.118722 3.505514 2.591760 4.713451 3.872944 2.732544 4.064005 0.000000 2.929164 2.203691 3.509130 3.968128 1.106001 3.510987 2.176741 2.743942 2.850330 5.464928 4.348934 3.882090 4.090983 1.777184 0.000000 3.793963 3.427199 2.779875 2.173687 2.877560 1.113195 2.141388 4.568134 4.465881 2.766538 3.781857 2.559057 3.077215 2.752990 3.886842 0.000000 2.887011 4.058572 3.501904 2.200061 3.514584 1.105115 2.174395 4.668191 5.445615 2.786957 4.355225 3.785869 2.513750 3.875827 4.324861 1.782321 0.000000 2.395784 3.572759 3.955770 3.529408 2.183516 2.193176 1.102419 4.346692 4.661069 4.730560 5.025757 4.121410 3.846110 2.389345 2.544038 2.457175 2.542223 0.000000 2.734269 2.222954 2.830274 2.920638 2.893010 3.553509 3.139589 1.101524 3.499821 4.268853 3.040214 3.887103 2.254633 3.937415 3.101766 4.450585 4.132845 4.156002 0.000000 4.432623 2.191572 2.811070 3.646760 3.537031 4.618476 4.344545 1.106975 2.719413 4.767688 2.509404 3.746118 3.290088 4.328252 3.762463 5.258290 5.414734 5.371438 1.792344 0.000000 3.614293 2.202636 3.525625 4.194631 2.817443 4.598220 3.746003 1.106162 2.770724 5.622198 3.750050 4.357047 3.843657 3.733203 2.523975 5.275355 5.370937 4.574930 1.777854 1.789044 0.000000 5.732986 2.201993 2.786100 4.285036 3.496361 5.033116 4.793408 2.748311 1.106417 5.235749 2.620207 2.977134 4.575595 3.641096 3.851845 5.164205 6.085160 5.627100 3.767740 2.487375 3.116094 0.000000 5.526863 2.211413 2.781497 4.176497 2.766388 4.426327 4.109920 3.496478 1.106985 5.154696 3.205318 2.445555 4.783897 2.373889 3.245685 4.242761 5.530867 4.688230 4.385145 3.745815 3.797152 1.788931 0.000000 5.175817 2.207723 3.510769 4.789093 2.772344 5.045607 4.288870 2.766560 1.106824 6.051173 3.826271 3.705183 5.028425 2.892002 2.659226 5.200389 6.086247 4.900090 3.798851 3.071737 2.563667 1.786792 1.790923 0.000000 5.428327 4.270045 2.811444 2.199163 5.059882 3.513066 4.758359 4.671650 5.250354 1.105829 2.568458 3.137403 2.518014 5.399627 6.046990 3.788616 3.802796 5.659695 4.408942 4.604963 5.769938 5.175143 5.423932 6.258908 0.000000 4.821335 4.800256 3.523081 2.202164 5.062993 2.794919 4.243228 5.274280 6.038545 1.106170 3.790660 3.789627 2.517575 5.397186 6.042657 3.118247 2.581571 4.931064 4.769250 5.543373 6.281288 6.257359 6.140344 6.955519 1.787489 0.000000 5.423130 4.285204 2.818254 2.198552 4.650394 2.818683 4.238051 5.189734 5.173933 1.107764 3.123808 2.577525 3.096446 4.663589 5.741921 2.581316 3.159185 4.898909 5.053038 5.393049 6.201860 5.366322 5.013413 6.195386 1.787006 1.788764 0.000000 1.1744712 1.0214058 0.6954028 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= 140 141 141 141 142 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 23265 LenC2= 4704 LenP2D= 16218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.98D-03 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -812.346063908738 -812.425895835536 -0.079831926797 -812.632612093165 -0.206716257629 -812.633763762463 -0.001151669298 -812.637987409533 -0.004223647071 -812.638014220898 -0.000026811365 -812.638023074332 -0.000008853434 -812.637950166891 0.000072907441 -812.637950605321 -0.000000438430 -812.637950597841 0.000000007480 -812.637950624482 -0.000000026641 -812.637950624884 -0.000000000402 -812.637950624906 -0.000000000022 -812.637950624922 -0.000000000016 -812.637950625 14 8.097312339333e+02 -3.277672922380e+03 9.719177780615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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. 2.72623355e-02 -5.51349747e-01 -6.28935074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003636460 0.024168369 0.027529167 0.005575526 -0.004033454 -0.005292810 0.000377226 0.001760499 0.003316789 -0.002565026 -0.001794582 0.002742214 0.007786430 -0.002990866 -0.005297147 -0.006717507 -0.003563016 0.000721160 -0.003513746 0.002346574 -0.028735132 -0.003365307 0.000523494 0.006705303 -0.000233113 0.001700039 0.002268846 -0.001303704 0.000743354 0.004450865 0.001013555 -0.001035153 0.002500720 -0.001325508 0.000246789 -0.004343813 -0.002595055 -0.003140355 -0.007790701 -0.002447266 -0.001526550 -0.000619608 -0.001529186 0.000034488 -0.000371864 0.002360971 -0.001909155 -0.001310345 0.001878078 0.001296174 -0.000379146 0.001596437 -0.005520868 0.005108385 -0.000229151 0.001874059 0.002058211 0.004309453 -0.007907911 0.001944406 0.004601262 0.004935478 -0.000247166 0.000730814 -0.005980507 0.004853736 -0.002406386 -0.001471367 -0.008403587 0.006232052 0.005377751 0.000366862 0.001532848 -0.005134522 0.004425799 -0.006399052 0.003292973 0.001632897 0.000271814 -0.002291736 -0.007834040 0.028735132 0.006339526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.645668564323 -812.645714248856 -0.000045684534 -812.645713764346 0.000000484510 -812.645724328005 -0.000010563658 -812.645724707531 -0.000000379526 -812.645724663113 0.000000044418 -812.645724744726 -0.000000081613 -812.645724745854 -0.000000001127 -812.645724745904 -0.000000000050 -812.645724745907 -0.000000000004 -812.645724746 10 8.093070104048e+02 -3.251804696777e+03 9.592502941403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.668459 -9.958369 -9.912340 -9.901775 -9.901036 -9.899408 -9.887388 -9.881867 -9.880960 -9.871872 -9.147384 -6.972402 -6.959914 -6.959802 -0.781119 -0.733479 -0.710153 -0.667559 -0.614972 -0.609779 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5.937395 5.951727 5.962566 8.724539 22.449677 22.561205 22.580253 22.646718 22.652621 22.662301 22.674463 22.695077 22.698913 217.601910 137.017059 15.959434 15.960882 15.956823 15.956972 15.958908 15.957041 15.956883 15.956323 15.956359 21.398026 20.480381 20.496544 20.496633 1.552883 2.026248 1.433214 2.073428 1.397448 1.345712 1.365632 1.455175 1.378932 1.240597 0.983867 1.006372 1.178412 1.044179 1.124177 1.040856 1.063281 1.068651 1.177580 1.143388 1.147050 1.216876 1.295952 1.525719 1.231205 1.310984 1.422217 1.423952 2.269832 2.201415 2.373330 1.088679 1.025685 1.077889 1.098795 1.198175 1.110127 1.072167 1.292132 1.082076 1.051227 1.402786 0.960019 1.132586 0.962720 1.325725 1.012512 1.072826 1.181607 1.161122 1.076847 1.534653 1.476364 1.563592 1.343942 1.476137 1.330805 1.277923 1.357758 1.602284 1.385278 1.633164 1.779079 1.435444 1.834601 1.345700 1.569392 1.735038 1.875924 1.853901 1.955312 2.113576 2.174207 2.109087 2.512764 2.212924 2.253541 1.795746 2.288827 2.081635 2.034116 2.163596 2.796539 2.258979 2.870264 3.127752 2.262019 2.359061 3.065634 2.921027 3.147361 3.138531 3.159427 3.085902 3.122770 3.187347 2.739231 2.828101 2.695683 2.857910 2.623624 2.643176 2.670916 2.672511 2.699530 2.660447 2.794171 2.865703 2.626914 2.717830 2.843988 2.961743 3.056613 2.970177 16.525855 16.554012 16.536143 34.776995 57.418776 57.407376 57.411703 57.392452 57.399454 57.396745 57.382979 57.387193 57.379346 561.764264 8.093070104048D+02 PT787.600S Tue Jan 9 16:09:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl C C C C C C C C C H H H H H H H H H H H H H H H H H -0.041675 0.392252 -0.481736 0.007963 -0.437458 -0.418483 -0.445887 -0.757295 -0.777892 -0.770970 0.202510 0.196700 0.220035 0.206267 0.234859 0.198914 0.238496 0.271704 0.228854 0.210215 0.221830 0.218880 0.212811 0.217836 0.221169 0.219923 0.210182 0.00000 -9.89941 -9.88739 -9.88187 -9.88096 -9.87187 -9.14738 -6.97240 -6.95991 -6.95980 -0.78112 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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 H 1S 2S 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22405 0.97399 1.01215 1.07666 0.93341 1.80228 1.79587 1.78948 0.22789 0.22858 0.22898 0.91122 0.82728 0.74756 0.98840 0.88050 0.71576 1.17440 0.81404 0.72482 0.48815 0.85705 0.84492 0.85348 -0.04630 -0.01554 -0.04870 1.17433 0.81412 0.72116 0.66350 0.86189 0.87922 0.90872 0.06189 0.16059 0.22005 1.17432 0.81415 0.72303 0.54472 0.85858 0.85849 0.89911 -0.00909 0.01073 0.13788 1.17431 0.81414 0.72338 0.63510 0.86581 0.89567 0.89555 0.10157 0.12715 0.17947 1.17430 0.81418 0.72440 0.62680 0.88679 0.87702 0.89684 0.15153 0.07523 0.18037 1.17459 0.81389 0.72789 0.78007 0.90905 0.85872 0.73793 0.09526 0.14986 0.14356 1.17426 0.81426 0.72394 0.70645 0.92182 0.91637 0.86559 0.24721 0.21284 0.14996 1.17428 0.81423 0.72479 0.71621 0.88568 0.90600 0.90582 0.17779 0.21762 0.22594 1.17426 0.81429 0.72370 0.71542 0.89149 0.89534 0.91541 0.18753 0.19645 0.23243 0.51409 0.28486 0.51285 0.30263 0.51543 0.25204 0.50974 0.29208 0.51129 0.25370 0.50891 0.30148 0.51211 0.24617 0.51480 0.21775 0.51062 0.25262 0.51153 0.28869 0.51105 0.28034 0.51065 0.27504 0.51191 0.28090 0.51071 0.27578 0.51090 0.27087 0.51083 0.27177 0.51028 0.28620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl C C C C C C C C C H H H H H H H H H H H H H H H H H -0.107866 0.353699 -0.465465 -0.011913 -0.412150 -0.407473 -0.390816 -0.732706 -0.748358 -0.746329 0.201044 0.184524 0.232523 0.198180 0.235004 0.189613 0.241714 0.267450 0.236759 0.199781 0.208611 0.214316 0.207193 0.213505 0.218238 0.217398 0.203523 0.00000 7.52258198e-02 -6.79468174e-01 -7.25077886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1912 -1.7270 -1.8430 2.5329 -70.1173 -76.6254 -69.6937 1.2738 0.8821 -4.0954 2.0282 -4.4799 2.4517 1.2738 0.8821 -4.0954 6.8516 -55.6848 -21.5729 8.2274 -9.3060 -5.4268 0.9374 -13.4411 -11.8778 0.9112 -1094.5384 -1107.2671 -386.6727 25.6040 11.6474 28.9608 -65.7956 8.8250 -41.1055 -365.0205 -253.0536 -231.3833 -18.3149 10.8542 6.2802 0 -812.6457247 6.955E-9 5.96E-5 1.5078906,-3.3306916,1.822801,0.9470759,0.6557886,-3.0448409 C01 [X(C9H17Cl1)] 0.0752258 -0.6794682 -0.7250779 @ 0.000005102 0.000062470 0.000167277 0.000064657 -0.000133603 0.000058274 0.000030263 0.000078420 0.000032700 -0.000117601 -0.000122989 0.000121010 -0.000113675 0.000091413 -0.000130296 0.000120561 0.000098104 -0.000041096 -0.000021530 -0.000067211 -0.000120614 -0.000027685 -0.000013722 -0.000165004 -0.000041983 -0.000023096 0.000057443 0.000094637 0.000074916 -0.000012214 0.000029795 -0.000017735 -0.000008159 0.000010755 0.000017015 -0.000052390 -0.000003602 -0.000008040 -0.000039240 0.000022776 0.000041121 0.000051618 0.000025514 0.000034665 0.000010294 -0.000041270 -0.000019757 0.000028692 -0.000035634 0.000026051 0.000001822 -0.000011262 -0.000039199 -0.000012436 -0.000044361 0.000014370 0.000038115 0.000021737 -0.000045663 0.000054578 0.000030201 0.000025806 -0.000009531 0.000035825 -0.000034172 0.000009879 -0.000011682 -0.000011355 -0.000049869 0.000037748 0.000038237 -0.000007928 0.000000817 -0.000039699 0.000034465 -0.000044808 0.000009197 0.000017842 -0.000015296 -0.000035544 -0.000035232 143.54930000000002 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000237820 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H17Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27147.inp" -scrdir="/scratch/" chk=000237820-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237820 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 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000394 0.000127 0.029268 0.007081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.081510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.6016995571 142 320 142 44 44 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593319 0.000000 4.102374 1.559396 0.000000 3.427448 2.609100 1.548538 0.000000 2.869402 1.561250 2.547012 2.991072 0.000000 2.828104 3.045414 2.528238 1.545952 2.570753 0.000000 1.934228 2.642687 2.978051 2.570611 1.537091 1.533815 0.000000 3.432156 1.553680 2.557878 3.216308 2.583703 3.873052 3.357556 0.000000 5.009779 1.552776 2.532438 3.937999 2.517207 4.369418 3.925212 2.512545 0.000000 4.763977 3.967093 2.553466 1.543829 4.436108 2.543769 3.926656 4.576700 5.077813 0.000000 4.867886 2.187114 1.108852 2.187804 3.505510 3.494096 4.006164 2.713315 2.819318 2.768372 0.000000 4.827862 2.190259 1.112380 2.170828 2.852208 2.772851 3.340517 3.504647 2.662573 2.772191 1.780164 0.000000 2.989682 2.846676 2.177870 1.108689 3.315318 2.160474 2.823160 2.877733 4.304402 2.164295 2.531252 3.086026 0.000000 3.799940 2.174841 2.873193 3.468956 1.113371 2.888846 2.118722 3.505514 2.591760 4.713451 3.872944 2.732544 4.064005 0.000000 2.929164 2.203691 3.509130 3.968128 1.106001 3.510988 2.176741 2.743942 2.850331 5.464928 4.348934 3.882090 4.090983 1.777184 0.000000 3.793962 3.427198 2.779875 2.173687 2.877561 1.113195 2.141388 4.568134 4.465882 2.766537 3.781857 2.559058 3.077215 2.752990 3.886842 0.000000 2.887011 4.058572 3.501903 2.200061 3.514585 1.105115 2.174395 4.668192 5.445616 2.786956 4.355225 3.785869 2.513749 3.875828 4.324862 1.782321 0.000000 2.395784 3.572759 3.955770 3.529408 2.183516 2.193176 1.102419 4.346692 4.661069 4.730560 5.025756 4.121410 3.846110 2.389345 2.544038 2.457174 2.542223 0.000000 2.734268 2.222953 2.830274 2.920638 2.893010 3.553509 3.139588 1.101525 3.499821 4.268853 3.040214 3.887103 2.254632 3.937414 3.101767 4.450585 4.132845 4.156001 0.000000 4.432622 2.191572 2.811071 3.646759 3.537030 4.618476 4.344545 1.106975 2.719413 4.767688 2.509404 3.746118 3.290088 4.328253 3.762464 5.258290 5.414734 5.371439 1.792345 0.000000 3.614293 2.202636 3.525626 4.194631 2.817443 4.598220 3.746003 1.106162 2.770724 5.622199 3.750050 4.357047 3.843657 3.733203 2.523976 5.275355 5.370938 4.574931 1.777855 1.789045 0.000000 5.732985 2.201994 2.786101 4.285037 3.496361 5.033117 4.793408 2.748310 1.106417 5.235749 2.620207 2.977135 4.575595 3.641097 3.851845 5.164205 6.085160 5.627100 3.767740 2.487375 3.116094 0.000000 5.526862 2.211414 2.781497 4.176497 2.766388 4.426328 4.109920 3.496478 1.106985 5.154696 3.205319 2.445555 4.783897 2.373889 3.245685 4.242761 5.530867 4.688230 4.385144 3.745816 3.797151 1.788932 0.000000 5.175817 2.207724 3.510769 4.789093 2.772344 5.045608 4.288870 2.766560 1.106824 6.051174 3.826271 3.705184 5.028426 2.892002 2.659226 5.200390 6.086247 4.900090 3.798851 3.071738 2.563667 1.786792 1.790923 0.000000 5.428327 4.270046 2.811445 2.199164 5.059882 3.513066 4.758359 4.671650 5.250355 1.105830 2.568458 3.137403 2.518014 5.399627 6.046991 3.788616 3.802795 5.659695 4.408943 4.604963 5.769939 5.175144 5.423932 6.258908 0.000000 4.821335 4.800256 3.523082 2.202165 5.062993 2.794919 4.243229 5.274280 6.038545 1.106170 3.790660 3.789627 2.517576 5.397186 6.042658 3.118247 2.581570 4.931064 4.769251 5.543374 6.281289 6.257360 6.140344 6.955519 1.787490 0.000000 5.423129 4.285204 2.818254 2.198552 4.650394 2.818682 4.238050 5.189733 5.173933 1.107764 3.123808 2.577524 3.096446 4.663589 5.741920 2.581316 3.159185 4.898908 5.053037 5.393049 6.201859 5.366322 5.013413 6.195386 1.787006 1.788763 0.000000 C9H17Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,8,9,6,3,5,4,7,2,1/E:(2,3)/rA:27ClCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5s6;s2;s2;s4;s3;s3;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1744713 1.0214060 0.6954028 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= 4851 NPrTT= 23265 LenC2= 4704 LenP2D= 16218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.98D-03 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -812.367221203316 -812.441157627703 -0.073936424387 -812.639277323267 -0.198119695564 -812.639574681739 -0.000297358472 -812.645517337881 -0.005942656142 -812.645574421659 -0.000057083777 -812.645586067966 -0.000011646307 -812.645634568624 -0.000048500658 -812.645634833948 -0.000000265324 -812.645634828305 0.000000005643 -812.645634869596 -0.000000041292 -812.645634870875 -0.000000001279 -812.645634870954 -0.000000000078 -812.645634870965 -0.000000000011 -812.645634871 14 8.093075255051e+02 -3.251805604082e+03 9.592507441487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 9.29D+01 2.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 5.45D+00 4.37D-01. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 2.58D-02 2.84D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 5.43D-06 2.28D-04. 32 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 1.97D-10 1.11D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 5.87D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 359 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.231 -0.082 105.119 3.444 -3.194 95.114 162.741 -9.268 157.972 14.784 -13.039 169.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.500S Tue Jan 9 16:16:13 2018 -100.66842 -9.95835 -9.91233 -9.90178 -9.90103 -9.89941 -9.88740 -9.88186 -9.88096 -9.87187 -9.14735 -6.97237 -6.95988 -6.95977 -0.78111 -0.73347 -0.71015 -0.66755 -0.61497 -0.60978 -0.60679 -0.53709 -0.50876 -0.46790 -0.42755 -0.40712 -0.40050 -0.39399 -0.38758 -0.36841 -0.34898 -0.34390 -0.32867 -0.32697 -0.32136 -0.30883 -0.30378 -0.29900 -0.28713 -0.27014 -0.26457 -0.25943 -0.23891 -0.23355 -0.02229 0.07366 0.08816 0.09269 0.11336 0.11707 0.12243 0.12430 0.13248 0.13816 0.14290 0.15035 0.15933 0.16616 0.17086 0.17715 0.18555 0.18922 0.19210 0.19621 0.21581 0.22631 0.23238 0.23400 0.23980 0.24390 0.25398 0.27341 0.27495 0.29767 0.30758 0.32018 0.33481 0.33997 0.35239 0.36685 0.37755 0.38663 0.38967 0.40249 0.41413 0.41908 0.43425 0.45222 0.45837 0.50919 0.52133 0.53431 0.54225 0.55628 0.59492 0.60672 0.64056 0.71344 0.74114 0.77196 0.78882 0.83741 0.85464 0.87462 0.91042 0.95117 0.96621 0.98999 0.99961 1.02234 1.04538 1.05610 1.06597 1.09096 1.10032 1.12754 1.15653 1.16346 1.17233 1.19327 1.20882 1.22386 1.25519 1.29293 1.32660 1.38238 1.41680 1.46048 5.93742 5.95177 5.96261 8.72458 22.44968 22.56121 22.58026 22.64672 22.65262 22.66230 22.67447 22.69508 22.69891 217.60195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl C C C C C C C C C H H H H H H H H H H H H H H H H H -0.107992 0.353910 -0.465572 -0.012088 -0.412153 -0.407469 -0.390502 -0.732731 -0.748397 -0.746190 0.201073 0.184550 0.232520 0.198130 0.235009 0.189591 0.241721 0.267376 0.236735 0.199756 0.208616 0.214295 0.207195 0.213500 0.218220 0.217387 0.203511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.107992 0.353910 -0.079950 0.220432 0.020987 0.023842 -0.123125 -0.087624 -0.113407 -0.107072 0.00000 -5.99377571e-01 4.88361591e-01 -6.28882108e-01 1.06230708e+02 -8.21642026e-02 1.05118516e+02 3.44397959e+00 -3.19414583e+00 9.51141512e+01 -24.3471 -15.3332 -12.0790 -0.0022 -0.0015 -0.0012 92.0224 119.1050 147.7138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.9738 119.0810 147.6901 195.2670 208.5515 225.3295 242.9660 261.1765 288.2506 321.3541 328.2583 392.8628 400.5054 433.1765 461.9180 479.1634 541.2773 647.9956 760.7977 837.6055 845.7927 857.3378 871.3809 907.9882 930.5273 944.3189 977.9578 982.3243 1001.1632 1038.1070 1083.4498 1093.5802 1111.1437 1141.1080 1178.1192 1183.3316 1220.9842 1246.9135 1267.1612 1279.6113 1283.7657 1302.9772 1320.6314 1342.5044 1345.9836 1358.3274 1375.9333 1388.6875 1395.4006 1432.9199 1441.6946 1455.3229 1464.0172 1470.4168 1475.0174 1478.6156 1479.9818 1487.0243 2938.3158 2941.6826 2946.7436 2963.0242 2966.2921 2975.9701 2984.0603 3012.2883 3037.1150 3045.8262 3058.4680 3059.9900 3060.9728 3064.2100 3065.8958 3068.5777 3100.1371 3.7362 3.2580 2.8943 1.1047 1.0913 1.5658 2.2007 1.6315 2.5260 2.5086 2.4458 2.2187 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