Gaussian 09 GINC-KIMIK2034 CBGUSER 000273172 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.01119999999986 0 1 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19206.inp" -scrdir="/scratch/" chk=000273172.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 000273172 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 9 10 7 13 12 26 12 7 8 12 16 9 17 10 18 19 11 20 11 21 22 23 14 24 25 15 27 28 29 1.7966 1.8065 1.4348 1.4589 1.372 0.9966 1.2099 1.5484 1.538 1.512 1.1276 1.5419 1.1138 1.5279 1.1109 1.1118 1.5253 1.116 1.5284 1.1173 1.1113 1.1121 1.4973 1.1088 1.1046 1.3298 1.0957 1.0812 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 7 7 7 8 8 12 3 3 3 6 6 9 6 6 6 10 10 18 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 22 4 4 5 3 3 3 14 14 24 13 13 15 14 14 28 3 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 26 8 12 16 12 16 16 6 9 17 9 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 11 21 11 21 21 10 22 23 22 23 23 5 6 6 14 24 25 24 25 25 15 27 27 28 29 29 115.1873 112.8594 111.1006 110.3737 108.1797 108.7989 110.0347 108.3107 107.7464 104.6136 111.6383 111.5424 110.6736 110.4584 110.3807 110.4735 109.8855 110.4093 110.0888 105.498 108.6586 108.5571 106.0253 111.9451 109.7963 111.6339 107.559 107.7094 106.1998 112.5525 111.3341 111.1449 110.5927 109.9434 110.4293 110.7343 109.9544 105.0564 119.975 109.9258 130.094 103.3724 109.2683 108.5208 112.7684 112.5198 110.0794 123.1198 113.8475 123.0326 122.9129 124.1993 112.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 26 26 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 8 8 16 16 3 3 3 6 6 6 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 7 7 7 20 20 20 2 2 2 8 8 8 21 21 21 3 3 24 24 25 25 13 13 27 27 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 7 7 7 13 13 13 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 6 9 17 14 24 25 5 6 3 9 17 3 9 17 3 9 17 10 18 19 10 18 19 10 18 19 4 5 4 5 4 5 1 11 20 1 11 20 1 11 20 2 11 21 2 11 21 2 11 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 15 27 15 27 15 27 28 29 28 29 108.816 -132.3764 -12.9022 -175.7625 -55.4643 64.5799 0.8709 -179.877 168.3448 54.0685 -69.3399 -70.8738 174.8499 51.4415 47.466 -66.8103 169.7813 -55.009 67.3894 -176.6117 -176.7141 -54.3157 61.6832 64.7713 -172.8303 -56.8314 156.2828 -24.5641 -81.5704 97.5826 38.0232 -142.8237 -50.2526 -170.1335 65.2926 65.9521 -53.9287 -178.5026 -170.5174 69.6017 -54.9722 175.2497 56.7676 -68.7907 52.8136 -65.6685 168.7732 -63.268 178.2499 52.6915 -65.6386 171.7687 56.2984 54.3016 -68.291 176.2386 177.8475 55.2548 -60.2155 -174.6749 -52.5449 63.1094 -56.2811 65.8489 -178.4968 69.3799 -168.4901 -52.8358 178.8627 -1.1849 60.9821 -119.0654 -64.2641 115.6884 179.936 -0.1833 -0.0121 179.8686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7198 LenP2D= 23205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.44D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00165 0.00265 0.00482 0.00533 0.00599 0.00715 0.01823 0.01929 0.02046 0.02177 0.03162 0.03339 0.03396 0.03877 0.04166 0.04260 0.04473 0.04792 0.04950 0.05041 0.05298 0.05516 0.05806 0.06412 0.06507 0.06703 0.07358 0.07497 0.07815 0.08070 0.09113 0.09264 0.10028 0.10654 0.11476 0.13758 0.14196 0.14539 0.15215 0.15658 0.15998 0.16312 0.16723 0.17130 0.18141 0.18804 0.20692 0.21786 0.22381 0.23800 0.24477 0.26115 0.26948 0.27439 0.28693 0.29211 0.29860 0.30455 0.31111 0.31420 0.31945 0.32281 0.32348 0.32409 0.32472 0.32504 0.32563 0.32756 0.33112 0.33721 0.34170 0.34679 0.35931 0.36324 0.37526 0.44302 0.48602 0.50116 0.59763 0.97267 RFO step: Lambda=-1.53625253D-09. 1 2 3 0.00206125 0.00000402 0.00000000 0.00000286 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.61047 3.59751 2.75672 2.79552 2.63673 1.88279 2.36406 2.91643 2.95066 2.87666 2.08474 2.91807 2.11163 2.89662 2.09083 2.08569 2.90873 2.08120 2.89963 2.08056 2.09563 2.08334 2.84601 2.09890 2.10249 2.56051 2.07545 2.06987 2.07340 1.99874 1.90896 1.94153 1.89644 1.89702 1.89718 1.92872 1.90233 1.83854 1.99982 1.91600 1.96277 1.89245 1.85273 1.92287 1.91296 1.91627 1.90956 1.92233 1.87932 1.92079 1.90123 1.79528 1.95739 1.94790 1.93410 1.89565 1.88919 1.81449 1.96096 1.95514 1.94087 1.93465 1.89244 1.92048 1.90289 1.93500 1.87686 2.13867 1.95124 2.19232 1.87333 1.92032 1.90819 1.94424 1.91736 1.90012 2.16891 2.00753 2.10659 2.11941 2.12623 2.03754 2.91254 -1.20414 0.87832 -3.08679 -0.96851 1.11742 0.02681 3.12395 3.11306 0.92335 -1.11989 -1.08227 3.01120 0.96796 0.98567 -1.20405 3.03590 -0.95478 1.14734 -3.07488 -3.04220 -0.94007 1.12088 1.15409 -3.02697 -0.96601 2.36478 -0.82291 -1.80309 1.29241 0.30019 -2.88749 -0.89441 -3.01382 1.08730 1.20448 -0.91493 -3.09699 -3.01196 1.15182 -1.03024 3.08656 0.99717 -1.20243 0.98239 -1.10700 2.97658 -1.08013 3.11367 0.91406 -1.20047 2.99452 0.94622 0.93012 -1.15807 3.07681 3.11976 1.03158 -1.01673 -3.07989 -0.99798 1.06502 -0.98674 1.09517 -3.12502 1.22057 -2.98070 -0.91770 2.26427 -0.89619 0.16108 -2.99939 -1.94584 1.17688 3.10580 -0.03805 -0.01590 3.12343 0.00001 -0.00001 0.00001 0.00000 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-0.00006 -0.00005 0.00008 0.00019 0.00019 0.00007 0.00018 0.00017 0.00008 0.00019 0.00019 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00085 0.00085 0.00079 0.00079 0.00078 0.00079 -0.00040 -0.00031 -0.00040 -0.00034 -0.00026 -0.00034 -0.00042 -0.00033 -0.00042 -0.00009 -0.00010 -0.00011 -0.00007 -0.00009 -0.00009 -0.00005 -0.00006 -0.00007 0.00015 0.00015 0.00011 0.00010 0.00010 0.00006 0.00014 0.00014 0.00010 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00008 0.00009 0.00009 -0.00038 -0.00036 -0.00030 -0.00028 -0.00029 -0.00027 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00002 -0.00001 0.00006 0.00002 -0.00001 -0.00003 0.00014 -0.00016 0.00005 -0.00004 -0.00006 0.00007 0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00007 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00010 0.00007 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00285 -0.00290 -0.00288 -0.00190 -0.00188 -0.00193 -0.00006 -0.00007 0.00003 0.00015 0.00014 0.00004 0.00016 0.00014 0.00002 0.00014 0.00012 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00007 0.00003 0.00005 0.00103 0.00102 0.00101 0.00100 0.00099 0.00098 -0.00032 -0.00026 -0.00034 -0.00028 -0.00022 -0.00030 -0.00034 -0.00027 -0.00036 -0.00009 -0.00012 -0.00009 -0.00008 -0.00011 -0.00008 -0.00005 -0.00008 -0.00005 0.00012 0.00014 0.00009 0.00009 0.00011 0.00006 0.00015 0.00016 0.00012 0.00007 0.00005 0.00007 0.00008 0.00006 0.00007 0.00005 0.00004 0.00005 -0.00047 -0.00048 -0.00040 -0.00040 -0.00038 -0.00038 -0.00004 0.00002 -0.00003 0.00003 3.61049 3.59746 2.75677 2.79556 2.63674 1.88279 2.36407 2.91638 2.95064 2.87667 2.08475 2.91806 2.11161 2.89666 2.09083 2.08569 2.90875 2.08120 2.89966 2.08056 2.09562 2.08334 2.84600 2.09887 2.10251 2.56052 2.07545 2.06987 2.07340 1.99863 1.90895 1.94151 1.89643 1.89708 1.89720 1.92871 1.90229 1.83868 1.99967 1.91606 1.96273 1.89239 1.85280 1.92289 1.91297 1.91630 1.90952 1.92231 1.87932 1.92080 1.90119 1.79525 1.95736 1.94792 1.93417 1.89564 1.88920 1.81451 1.96099 1.95512 1.94084 1.93462 1.89244 1.92052 1.90290 1.93498 1.87688 2.13866 1.95121 2.19237 1.87335 1.92023 1.90827 1.94429 1.91735 1.90008 2.16890 2.00755 2.10658 2.11940 2.12621 2.03757 2.90969 -1.20704 0.87544 -3.08869 -0.97038 1.11549 0.02674 3.12388 3.11309 0.92350 -1.11976 -1.08224 3.01136 0.96810 0.98569 -1.20391 3.03602 -0.95476 1.14732 -3.07488 -3.04217 -0.94008 1.12090 1.15416 -3.02694 -0.96596 2.36581 -0.82189 -1.80208 1.29341 0.30118 -2.88651 -0.89473 -3.01408 1.08696 1.20420 -0.91515 -3.09729 -3.01230 1.15154 -1.03060 3.08647 0.99705 -1.20253 0.98231 -1.10711 2.97650 -1.08018 3.11359 0.91401 -1.20035 2.99466 0.94631 0.93021 -1.15796 3.07688 3.11991 1.03174 -1.01661 -3.07982 -0.99792 1.06508 -0.98666 1.09524 -3.12494 1.22063 -2.98066 -0.91765 2.26380 -0.89667 0.16068 -2.99979 -1.94622 1.17649 3.10576 -0.03803 -0.01594 3.12346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.011749 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.395949e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 9 10 7 13 12 26 12 7 8 12 16 9 17 10 18 19 11 20 11 21 22 23 14 24 25 15 27 28 29 1.9106 1.9037 1.4588 1.4793 1.3953 0.9963 1.251 1.5433 1.5614 1.5223 1.1032 1.5442 1.1174 1.5328 1.1064 1.1037 1.5392 1.1013 1.5344 1.101 1.109 1.1025 1.506 1.1107 1.1126 1.355 1.0983 1.0953 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 12 7 7 7 8 8 12 3 3 3 6 6 9 6 6 6 10 10 18 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 22 4 4 5 3 3 3 14 14 24 13 13 15 14 14 28 3 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 26 8 12 16 12 16 16 6 9 17 9 17 17 10 18 19 18 19 19 7 11 20 11 20 20 8 11 21 11 21 21 10 22 23 22 23 23 5 6 6 14 24 25 24 25 25 15 27 27 28 29 29 114.5196 109.3752 111.2415 108.6582 108.6914 108.7002 110.5076 108.9954 105.3406 114.5815 109.779 112.4583 108.4292 106.1539 110.1723 109.6047 109.7943 109.4098 110.1412 107.6769 110.0529 108.9324 102.8622 112.1504 111.6065 110.8156 108.6129 108.2424 103.9626 112.3549 112.0212 111.2035 110.8472 108.4289 110.0356 109.0278 110.8676 107.536 122.537 111.7977 125.6107 107.3341 110.0265 109.3314 111.3969 109.8568 108.8687 124.2696 115.0231 120.6984 121.4332 121.8242 116.7425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 7 26 26 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 8 8 16 16 3 3 3 6 6 6 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 7 7 7 20 20 20 2 2 2 8 8 8 21 21 21 3 3 24 24 25 25 13 13 27 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 7 7 7 13 13 13 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 6 9 17 14 24 25 5 6 3 9 17 3 9 17 3 9 17 10 18 19 10 18 19 10 18 19 4 5 4 5 4 5 1 11 20 1 11 20 1 11 20 2 11 21 2 11 21 2 11 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 15 27 15 27 15 27 28 29 28 166.8764 -68.9921 50.324 -176.8601 -55.4913 64.0235 1.5358 178.989 178.3653 52.9039 -64.1652 -62.0096 172.529 55.4599 56.4745 -68.9868 173.944 -54.7049 65.7379 -176.1779 -174.305 -53.8622 64.222 66.1247 -173.4325 -55.3483 135.4919 -47.1491 -103.3095 74.0495 17.1998 -165.4412 -51.246 -172.6792 62.2979 69.0116 -52.4217 -177.4446 -172.5725 65.9943 -59.0287 176.847 57.1337 -68.8943 56.287 -63.4263 170.5457 -61.8867 178.4 52.372 -68.7821 171.5734 54.2143 53.2919 -66.3525 176.2884 178.7494 59.1049 -58.2542 -176.4648 -57.1798 61.021 -56.5362 62.7488 -179.0504 69.9337 -170.7813 -52.5806 129.7332 -51.3482 9.229 -171.8524 -111.4886 67.4301 177.9493 -2.1804 -0.9111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793721 0.000000 2.818951 5.899359 0.000000 5.215929 5.626579 3.986666 0.000000 5.371194 5.898824 3.280059 2.237128 0.000000 3.191270 4.098572 2.410505 2.362736 2.471142 0.000000 2.716190 4.576309 1.434757 3.680057 2.920743 1.548442 0.000000 3.778650 2.695047 3.770345 3.059346 3.331478 1.537988 2.545148 0.000000 1.796633 4.090029 2.356289 4.895696 4.420995 2.555052 1.541852 2.969886 0.000000 3.143110 1.806466 4.168540 4.422945 4.681752 2.517285 2.944369 1.527926 2.510489 0.000000 2.701637 2.697963 3.730908 5.257228 4.949611 2.976814 2.542007 2.542009 1.525335 1.528387 0.000000 4.573100 5.164944 2.986335 1.371956 1.209885 1.512048 2.512805 2.480016 3.884602 3.838474 4.347134 0.000000 4.230632 7.004922 1.458898 4.461653 3.168474 3.400369 2.443056 4.758970 3.549686 5.375384 4.863123 3.394202 0.000000 4.739521 8.201822 2.319627 5.183144 4.271684 4.449652 3.662777 5.924925 4.561714 6.477653 6.002373 4.399525 1.497290 0.000000 6.053025 9.432616 3.602274 6.075833 5.002845 5.631088 4.868193 7.100362 5.817082 7.741297 7.241791 5.350153 2.487210 1.329831 0.000000 2.774993 4.485213 2.549487 2.465996 3.252725 1.127578 2.181421 2.196606 2.842107 2.813197 3.399944 2.151514 3.738286 4.459262 5.693840 0.000000 3.710848 4.790103 2.116037 4.047532 2.682847 2.203629 1.113800 2.883819 2.195075 3.429539 2.884006 2.710182 2.496600 3.942895 4.972182 3.113021 0.000000 4.592208 2.817052 4.195719 3.457350 3.170938 2.189673 2.860805 1.110884 3.411896 2.180007 2.850063 2.687098 4.929500 6.250598 7.330397 3.121256 2.755587 0.000000 4.480458 2.909416 4.574620 2.799676 3.704115 2.182829 3.509155 1.111798 3.975972 2.176604 3.501265 2.738357 5.548614 6.609085 7.758921 2.510914 3.893967 1.769236 0.000000 2.362310 4.890956 2.649175 5.810283 5.023306 3.520373 2.188248 3.989131 1.116041 3.494589 2.197137 4.693221 3.555920 4.509831 5.669023 3.848322 2.503165 4.257626 5.038071 0.000000 2.788397 2.374429 4.384306 4.583211 5.247514 2.859554 3.423737 2.196611 2.857866 1.117312 2.194623 4.241606 5.734169 6.637070 7.943897 2.696108 4.159715 3.111846 2.494250 3.877738 0.000000 3.693996 2.823773 4.159853 5.613341 4.939201 3.428770 2.860905 2.856659 2.172101 2.184862 1.111305 4.567693 5.038560 6.330258 7.477758 4.118090 2.759030 2.717201 3.864222 2.509063 3.113479 0.000000 2.862516 2.909616 4.522754 6.247165 6.048999 3.981901 3.507816 3.500406 2.178931 2.175542 1.112137 5.408626 5.704030 6.731271 7.982787 4.219924 3.896023 3.856109 4.334912 2.548297 2.490615 1.764641 0.000000 4.887815 6.998724 2.103640 3.831159 2.264458 3.248633 2.677960 4.565839 4.071972 5.468491 5.179943 2.773949 1.108760 2.180870 2.866949 3.744772 2.518630 4.604619 5.244587 4.259622 5.914969 5.255095 6.143968 0.000000 4.546464 7.141420 2.091015 5.320692 3.752227 3.993696 2.733771 5.154685 3.583713 5.621216 4.844898 4.116119 1.104612 2.174617 2.881170 4.485363 2.462119 5.167980 6.069207 3.283916 6.104722 4.838678 5.620490 1.813968 0.000000 6.151261 6.458165 4.650509 0.996614 2.367202 3.263126 4.451366 3.923715 5.771160 5.351837 6.158696 1.984396 4.864097 5.506193 6.220154 3.429746 4.669662 4.144159 3.617048 6.625809 5.561222 6.424839 7.178495 4.069132 5.731492 0.000000 4.181398 8.093715 2.315729 5.230598 4.753571 4.421927 3.748698 5.906807 4.419429 6.308594 5.895638 4.603707 2.183831 1.095728 2.134874 4.168053 4.306514 6.413330 6.534331 4.448431 6.286723 6.403488 6.521436 2.942640 2.918492 5.666059 0.000000 6.652243 10.316684 4.434441 6.803336 5.942321 6.480193 5.780524 7.983839 6.640254 8.583880 8.105825 6.215183 3.486475 2.121319 1.081212 6.404511 5.982630 8.290813 8.593064 6.482430 8.688246 8.417168 8.789967 3.888735 3.897035 6.917384 2.514645 0.000000 6.758642 9.748221 4.130178 6.366512 4.983652 6.007635 5.215072 7.404972 6.265538 8.142293 7.610563 5.560859 2.778612 2.133138 1.080249 6.246447 5.089308 7.478497 8.086173 6.068634 8.473299 7.696862 8.409168 2.898740 2.933459 6.404257 3.115499 1.801242 0.000000 0.6946902 0.2943278 0.2324027 -10.04961 -9.97360 -9.96945 -9.96908 -9.94402 -9.93687 -9.92470 -9.92440 -9.90246 -9.88739 -9.17239 -9.17168 -6.99767 -6.99711 -6.98436 -6.98424 -6.98370 -6.98319 -1.05019 -0.96287 -0.95789 -0.82932 -0.79462 -0.75579 -0.71894 -0.69696 -0.66803 -0.63255 -0.60265 -0.57262 -0.54885 -0.52021 -0.50384 -0.48045 -0.46787 -0.44536 -0.44218 -0.43299 -0.42400 -0.40772 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97392 1.01156 1.08115 0.92610 1.80323 1.80195 1.78351 0.22723 0.22750 0.22894 0.93021 0.91190 0.67847 0.95443 0.94985 0.53673 0.74381 1.22405 0.97398 1.01144 1.08046 0.92885 1.78532 1.80279 1.80050 0.22882 0.22741 0.22768 0.70094 0.92291 0.89318 0.58307 0.96468 0.91108 1.13234 0.85936 0.93946 0.92886 0.95019 1.33199 1.15126 0.15594 0.47058 0.35924 1.13231 0.85942 0.95117 0.87636 1.24391 1.01509 1.20803 0.48001 0.21716 0.42266 1.13244 0.85923 0.97213 0.83539 1.03926 1.28071 1.09519 0.31506 0.41840 0.26547 1.17426 0.81400 0.72514 0.58804 0.86959 0.84808 0.93409 0.01415 0.03718 0.16099 1.17440 0.81401 0.73824 0.54522 0.75947 0.88446 0.91694 -0.04216 0.06062 0.19532 1.17427 0.81415 0.72195 0.62913 0.85152 0.88738 0.93166 0.09491 0.10371 0.20410 1.17442 0.81392 0.72035 0.76155 0.91768 0.92137 0.74216 0.13867 0.21475 0.08035 1.17442 0.81399 0.72201 0.75441 0.73441 0.90262 0.93906 0.03780 0.09255 0.27866 1.17427 0.81419 0.72230 0.60264 0.85455 0.90363 0.91316 0.05369 0.13028 0.19118 1.17460 0.81379 0.81045 0.22566 0.76850 0.88707 0.80450 0.16465 0.12626 0.10165 1.17438 0.81411 0.74952 0.64701 0.78534 0.96038 0.86523 0.04105 0.18924 0.10127 1.17447 0.81412 0.76712 0.44021 0.91976 0.76500 0.90696 -0.01275 0.20806 0.11312 1.17438 0.81431 0.75303 0.56055 0.94155 0.78129 0.92252 0.12996 0.26712 0.23038 0.49610 0.19667 0.51105 0.23738 0.50840 0.25092 0.50806 0.23495 0.50721 0.19693 0.50463 0.19162 0.50660 0.26130 0.50688 0.23213 0.50951 0.23514 0.51659 0.27431 0.46982 0.14824 0.51026 0.23150 0.51915 0.25563 0.52027 0.25898 0.7210 0.9902 1.4122 1.8694 -111.5719 -97.4750 -104.4317 0.2231 1.3966 -7.0113 -7.0791 7.0179 0.0612 0.2231 1.3966 -7.0113 168.4634 135.2990 19.2258 21.4019 42.2653 3.3409 32.2052 22.1931 7.7950 -3.2895 -4227.4855 -1305.2483 -473.3054 -233.9343 10.9524 -188.2781 -176.8266 -6.3487 -113.8914 -977.2464 -733.1862 -364.8196 -16.8280 -18.5666 -76.4169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990303 0.000000 3.142380 6.102305 0.000000 5.304811 6.067241 3.608335 0.000000 5.587950 5.765080 3.285617 2.321531 0.000000 3.346536 4.226105 2.387700 2.416932 2.469825 0.000000 2.838663 4.707876 1.458796 3.597230 2.946448 1.543306 0.000000 3.943704 2.799363 3.796713 3.347343 3.156708 1.561420 2.562407 0.000000 1.910578 4.207411 2.527193 4.890740 4.398540 2.566524 1.544176 2.988855 0.000000 3.280940 1.903719 4.278194 4.670694 4.530984 2.537376 2.960682 1.532826 2.530759 0.000000 2.815647 2.794177 3.873534 5.393152 4.812554 2.992139 2.558527 2.548163 1.539236 1.534421 0.000000 4.733210 5.294038 2.827188 1.395296 1.251006 1.522265 2.490439 2.505887 3.881178 3.863214 4.350037 0.000000 3.854759 7.077476 1.479327 4.936461 4.202311 3.752827 2.471372 5.015035 3.130482 5.336514 4.561535 4.081001 0.000000 4.772163 8.423289 2.405030 5.366509 4.975892 4.759737 3.749297 6.188218 4.479040 6.613365 5.962996 4.828590 1.506045 0.000000 6.106580 9.513469 3.551374 6.131696 5.514699 5.806955 4.819523 7.215978 5.652712 7.760184 7.082323 5.613378 2.530259 1.354964 0.000000 2.950424 4.603053 2.580377 2.437624 3.314686 1.103196 2.165660 2.204995 2.871051 2.840310 3.427961 2.151178 4.037190 4.832161 5.986718 0.000000 3.807156 4.823217 2.116590 3.997031 2.633355 2.172740 1.117427 2.821337 2.143188 3.354853 2.805472 2.674241 2.667720 4.039687 4.879284 3.079314 0.000000 4.724977 2.923134 4.154882 3.761349 2.882754 2.195793 2.851739 1.106419 3.389379 2.168161 2.819349 2.693093 5.189481 6.440467 7.331067 3.110021 2.657634 0.000000 4.635686 2.986581 4.579055 3.205154 3.537526 2.196223 3.514294 1.103702 3.988197 2.175499 3.501398 2.779798 5.905300 6.955419 7.975329 2.513171 3.831366 1.784356 0.000000 2.408324 4.980422 2.842771 5.757650 5.018370 3.528241 2.202237 3.995198 1.101323 3.493072 2.187916 4.683356 2.888788 4.271330 5.361151 3.870840 2.485893 4.222605 5.036298 0.000000 2.913780 2.418219 4.526904 4.821563 5.161023 2.878056 3.430020 2.197105 2.874369 1.100987 2.188299 4.280149 5.668344 6.814669 8.049834 2.743384 4.087143 3.095719 2.496570 3.870326 0.000000 3.799100 2.919410 4.218937 5.703430 4.673894 3.390442 2.838342 2.809448 2.162928 2.166512 1.108957 4.497846 4.729203 6.209296 7.186871 4.091170 2.628232 2.626958 3.814654 2.501632 3.088740 0.000000 2.930054 2.981825 4.688900 6.384071 5.911654 3.992712 3.510052 3.505981 2.178856 2.185179 1.102456 5.409270 5.240908 6.612162 7.766982 4.255192 3.807248 3.823138 4.340044 2.517696 2.497385 1.783797 0.000000 4.638320 7.145981 2.132463 5.171287 3.932516 4.019559 2.712545 5.123155 3.495850 5.556855 4.723240 4.140626 1.110691 2.173093 2.681184 4.559930 2.427679 5.057082 6.059370 3.174368 6.079357 4.628079 5.474019 0.000000 3.408489 6.991296 2.125075 5.729986 5.052085 4.193113 2.767764 5.290711 2.829785 5.290449 4.288249 4.838480 1.112590 2.155073 3.195857 4.400812 3.047995 5.519148 6.246475 2.281212 5.561290 4.525428 4.760836 1.808528 0.000000 6.243101 6.833663 4.239868 0.996328 2.401569 3.284334 4.337565 4.131603 5.728765 5.541203 6.236080 1.965174 5.427644 5.721256 6.295062 3.419962 4.566236 4.358939 3.945770 6.532031 5.765167 6.436737 7.262344 5.541602 6.327765 0.000000 4.519600 8.604778 2.653987 5.392054 5.461361 4.897111 4.067566 6.379067 4.673656 6.729797 6.192497 5.077848 2.207639 1.098280 2.135787 4.717532 4.610309 6.803876 7.056632 4.577447 6.753045 6.616542 6.770565 3.121197 2.607978 5.817854 0.000000 6.859494 10.483568 4.426395 6.733975 6.345441 6.658436 5.777162 8.124439 6.605194 8.691171 8.068116 6.395418 3.527550 2.140942 1.095328 6.726304 5.914487 8.295648 8.820805 6.336287 8.905545 8.230676 8.731500 3.773247 4.120069 6.829849 2.486940 0.000000 6.619167 9.574765 3.922763 6.423573 5.414337 6.037989 4.982883 7.334115 5.860157 7.928594 7.182761 5.747041 2.799347 2.146540 1.097195 6.402659 4.791604 7.283398 8.141700 5.497388 8.356875 7.117047 7.904722 2.490833 3.485653 6.511853 3.121313 1.866854 0.000000 0.6273384 0.2852812 0.2250425 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= 187 187 187 187 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7165 LenP2D= 22945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.50D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1533.99099667834 -1534.01402704303 -0.023030364690 -1534.19782511697 -0.183798073940 -1534.00415004885 0.193675068124 -1534.25756605264 -0.253416003794 -1534.27008284054 -0.012516787899 -1534.27058808418 -0.000505243645 -1534.27063961562 -0.000051531434 -1534.27088309163 -0.000243476015 -1534.27088277643 0.000000315200 -1534.27088344717 -0.000000670739 -1534.27088363921 -0.000000192044 -1534.27088369467 -0.000000055456 -1534.27088370172 -0.000000007050 -1534.27088370177 -0.000000000052 -1534.27088370182 -0.000000000044 -1534.27088370178 0.000000000037 -1534.27088370 17 1.529545960501e+03 -6.208100914992e+03 1.851276674726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83678585e-01 3.89577326e-01 5.55606859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003354819 -0.013123785 -0.038770632 -0.035358354 -0.000260287 0.008253307 0.008690055 0.002297940 -0.002918588 -0.009670275 0.015444561 -0.024586400 0.032874161 0.005207431 0.060441462 0.004279102 -0.006329661 -0.004914485 -0.006860216 -0.001493541 -0.006178510 -0.008209361 0.011424490 -0.001519134 -0.001448850 0.000862193 0.037027008 0.016154713 0.000325658 -0.011703823 -0.004879403 -0.012719373 0.003979493 -0.021851426 -0.008689677 -0.044106548 -0.002971795 0.002406800 -0.002837499 -0.011787215 -0.003467698 -0.001848703 0.024846618 0.003987536 -0.000354300 -0.001007511 0.001084841 0.014181642 -0.003004663 -0.001252370 -0.001882131 0.000460393 -0.004101782 -0.000832583 0.001890907 -0.003873947 0.000714475 -0.003856530 0.007242447 -0.003758265 0.002056843 0.001335844 0.009963843 0.001097448 0.004413699 -0.001833278 0.002690226 0.003936788 -0.000457588 0.003816163 -0.002215096 0.003128831 0.003106155 -0.000167445 0.005379256 -0.000205214 -0.003751266 0.003129278 0.001823830 -0.000189188 -0.000893328 0.006003693 -0.002074770 -0.009472725 -0.002034314 0.003739660 0.012669924 0.060441462 0.013277301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1534.29333423786 -1534.29357734601 -0.000243108148 -1534.29357602498 0.000001321030 -1534.29357850743 -0.000002482445 -1534.29373929179 -0.000160784368 -1534.29373900369 0.000000288107 -1534.29373949341 -0.000000489726 -1534.29373974374 -0.000000250331 -1534.29373978496 -0.000000041215 -1534.29373978594 -0.000000000981 -1534.29373978602 -0.000000000083 -1534.29373978600 0.000000000021 -1534.29373979 12 1.528747503531e+03 -6.150678758223e+03 1.822991447832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694024 -100.690319 -18.819767 -18.778541 -18.774703 -10.046589 -9.983462 -9.981615 -9.976634 -9.958519 -9.940595 -9.934058 -9.928460 -9.915556 -9.904861 -9.172723 -9.169119 -6.998233 -6.994605 -6.985034 -6.984813 -6.981394 -6.981245 -1.025899 -0.952538 -0.944560 -0.816514 -0.773208 -0.751010 -0.720347 -0.701390 -0.673866 -0.628029 -0.616550 -0.570146 -0.551754 -0.518916 -0.509953 -0.478485 -0.468750 -0.441773 -0.440654 -0.431776 -0.418531 -0.414694 -0.406084 -0.397013 -0.391615 -0.375613 -0.362225 -0.354987 -0.351745 -0.341048 -0.328550 -0.325430 -0.320823 -0.311087 -0.283334 -0.282866 -0.267738 -0.260612 -0.258776 -0.253349 -0.242450 -0.241871 -0.222840 -0.063260 -0.045307 -0.038972 -0.032099 0.031809 0.050388 0.068509 0.082985 0.089101 0.098313 0.107396 0.116623 0.120815 0.125625 0.132096 0.135620 0.139951 0.151776 0.158252 0.163637 0.164454 0.174856 0.183223 0.188594 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29.117020 15.956700 15.958158 15.958776 15.959051 15.958589 15.955363 15.956338 15.956648 15.956473 15.957021 21.398337 21.398228 20.480057 20.479905 20.497065 20.497499 20.497079 20.497318 2.510859 2.457919 2.831299 1.663419 2.421139 1.945695 1.702415 2.280629 2.055380 1.712840 1.643595 1.608481 1.754275 1.339955 1.353977 1.361537 1.479039 1.170760 1.395125 1.437746 1.641824 1.701483 1.287653 1.458919 1.461289 1.631520 1.457173 1.811306 1.481079 1.762929 1.507165 1.781160 1.536251 1.415455 2.166670 2.303964 2.297606 2.341636 2.346881 2.340430 1.313655 2.351795 2.147266 2.393915 2.218740 1.696979 2.404657 1.574689 1.695559 1.388602 1.524485 1.209485 1.313509 1.324919 1.160600 1.197253 1.798570 1.477634 1.476508 1.813337 1.564582 1.594324 1.575325 1.532134 1.530633 1.361273 1.562587 1.479905 1.759066 1.157818 1.439524 1.807638 1.615408 1.571806 1.568521 1.681602 1.423739 1.550281 1.472507 1.909545 1.480910 1.933857 1.692181 1.756470 1.554247 1.779431 1.846205 2.147725 2.093897 1.994856 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97418 1.01193 1.08048 0.93334 1.80263 1.80063 1.78407 0.22770 0.22794 0.22938 0.91739 0.89102 0.67922 0.97960 0.95227 0.60231 0.74383 1.22403 0.97420 1.01172 1.08180 0.93060 1.78518 1.80249 1.79977 0.22924 0.22771 0.22801 0.69385 0.91581 0.88047 0.63322 0.97922 0.91561 1.13241 0.85929 0.94397 0.93972 0.93865 1.26362 1.20361 0.16776 0.42807 0.39168 1.13238 0.85934 0.95729 0.88654 1.24231 1.03189 1.16775 0.48659 0.24325 0.39365 1.13254 0.85915 0.97761 0.84920 1.03550 1.25863 1.08136 0.36972 0.41724 0.25543 1.17426 0.81399 0.72568 0.60949 0.85906 0.84443 0.94698 0.02779 0.03191 0.16797 1.17443 0.81402 0.73849 0.54673 0.75296 0.87839 0.91871 -0.02582 0.02578 0.14903 1.17428 0.81418 0.72357 0.63564 0.85200 0.87681 0.93776 0.11394 0.08132 0.20492 1.17454 0.81389 0.72406 0.77166 0.91609 0.91161 0.70137 0.15435 0.15748 0.11894 1.17452 0.81398 0.72601 0.75305 0.70677 0.89979 0.92374 0.06961 0.08063 0.24698 1.17428 0.81418 0.72418 0.61741 0.83887 0.92161 0.90984 0.03265 0.15738 0.17186 1.17469 0.81381 0.81011 0.25250 0.72938 0.87815 0.80878 0.17160 0.12620 0.06828 1.17440 0.81415 0.74771 0.64947 0.79857 0.90468 0.89297 0.04675 0.14355 0.13443 1.17448 0.81415 0.76580 0.44063 0.88371 0.76111 0.93061 0.00505 0.19840 0.08520 1.17447 0.81430 0.75791 0.57814 0.92036 0.75535 0.92885 0.16677 0.26132 0.20323 0.50711 0.18708 0.50758 0.27227 0.50866 0.24317 0.51152 0.23886 0.51375 0.19613 0.51081 0.19307 0.50631 0.26249 0.50891 0.22645 0.51319 0.28381 0.51335 0.28455 0.47243 0.14633 0.51228 0.24658 0.51253 0.26463 0.51239 0.26876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.061953 -0.056766 -0.268777 -0.401001 -0.236387 -0.201573 0.027270 -0.414437 -0.443987 -0.395084 -0.362268 0.166495 -0.306681 -0.059150 -0.560692 0.305808 0.220151 0.248166 0.249629 0.290123 0.296113 0.231192 0.264636 0.202996 0.202100 0.381240 0.241143 0.222843 0.218852 0.00000 6.73977191e-01 -1.13893026e-01 4.41655995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7131 -0.2895 1.1226 2.0685 -108.7099 -98.8994 -105.9055 -2.8120 3.1586 -8.6431 -4.2050 5.6055 -1.4006 -2.8120 3.1586 -8.6431 191.9857 124.7327 19.6203 29.5593 45.8423 -4.7543 37.7870 18.0749 -1.8490 -2.7625 -4270.0046 -1423.3678 -521.8377 -198.8150 82.5122 -160.6735 -168.5028 60.5967 -67.4947 -1005.9270 -750.5058 -399.7787 -6.0155 4.7862 -59.5558 0 -1534.2937398 9.324E-9 7.021E-6 -3.126291,4.1675668,-1.0412758,-2.0906249,2.3483456,-6.4259507 C01 [X(C10H14Cl2O3)] 0.6739772 -0.113893 0.441656 @ -0.000005545 -0.000005814 -0.000002283 0.000007525 0.000014817 0.000001851 0.000003935 -0.000002457 -0.000004646 0.000006417 0.000001065 -0.000013609 0.000011424 0.000006850 0.000003876 -0.000007967 -0.000007001 0.000007819 -0.000009824 0.000002634 -0.000002707 0.000015583 0.000016625 -0.000001149 -0.000001411 0.000011907 0.000012535 -0.000018178 0.000002336 0.000008749 -0.000007886 0.000000999 0.000006000 0.000003029 -0.000005451 -0.000005384 0.000002726 -0.000002050 -0.000000036 -0.000005914 -0.000011748 0.000000751 0.000009014 -0.000005575 -0.000003162 0.000003382 0.000000706 -0.000002814 0.000002216 0.000001575 -0.000000060 0.000002494 0.000007241 0.000000259 0.000002548 0.000005570 -0.000000190 -0.000005661 -0.000001203 0.000001233 -0.000001361 0.000006101 0.000002753 -0.000000810 0.000010455 0.000003609 -0.000007899 0.000008836 0.000005792 -0.000001209 -0.000005220 -0.000002505 -0.000004625 -0.000007343 0.000001441 0.000010866 -0.000000336 -0.000003976 -0.000001007 -0.000013035 -0.000001940 -0.000001684 -0.000018113 -0.000007035 -0.000000177 -0.000012372 -0.000005174 239.01119999999986 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000273172 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.01119999999986 0 1 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20615.inp" -scrdir="/scratch/" chk=000273172-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 000273172 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000071 0.041045 0.014568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.313818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.6460168884 194 440 194 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990304 0.000000 3.142380 6.102306 0.000000 5.304812 6.067242 3.608334 0.000000 5.587950 5.765080 3.285616 2.321530 0.000000 3.346536 4.226104 2.387700 2.416933 2.469825 0.000000 2.838664 4.707877 1.458796 3.597230 2.946447 1.543307 0.000000 3.943705 2.799364 3.796713 3.347343 3.156707 1.561419 2.562407 0.000000 1.910578 4.207412 2.527193 4.890740 4.398539 2.566523 1.544177 2.988855 0.000000 3.280940 1.903719 4.278195 4.670695 4.530984 2.537376 2.960683 1.532827 2.530759 0.000000 2.815648 2.794178 3.873534 5.393152 4.812554 2.992139 2.558527 2.548163 1.539235 1.534421 0.000000 4.733210 5.294039 2.827188 1.395295 1.251006 1.522266 2.490439 2.505887 3.881178 3.863216 4.350037 0.000000 3.854759 7.077477 1.479327 4.936461 4.202311 3.752828 2.471372 5.015035 3.130482 5.336515 4.561535 4.081001 0.000000 4.772163 8.423289 2.405030 5.366509 4.975892 4.759737 3.749297 6.188218 4.479040 6.613365 5.962996 4.828590 1.506045 0.000000 6.106580 9.513469 3.551374 6.131696 5.514699 5.806955 4.819522 7.215977 5.652712 7.760184 7.082323 5.613378 2.530259 1.354964 0.000000 2.950424 4.603054 2.580378 2.437624 3.314685 1.103196 2.165661 2.204995 2.871051 2.840310 3.427961 2.151179 4.037191 4.832162 5.986718 0.000000 3.807156 4.823218 2.116590 3.997031 2.633355 2.172740 1.117426 2.821337 2.143188 3.354854 2.805472 2.674242 2.667720 4.039687 4.879284 3.079315 0.000000 4.724978 2.923135 4.154882 3.761349 2.882753 2.195792 2.851739 1.106419 3.389379 2.168162 2.819349 2.693093 5.189481 6.440468 7.331067 3.110021 2.657634 0.000000 4.635687 2.986581 4.579055 3.205155 3.537526 2.196223 3.514295 1.103703 3.988197 2.175500 3.501398 2.779798 5.905300 6.955419 7.975329 2.513171 3.831367 1.784357 0.000000 2.408325 4.980422 2.842771 5.757650 5.018369 3.528241 2.202237 3.995198 1.101324 3.493072 2.187916 4.683356 2.888788 4.271330 5.361151 3.870840 2.485892 4.222605 5.036299 0.000000 2.913780 2.418220 4.526904 4.821563 5.161023 2.878056 3.430021 2.197106 2.874368 1.100987 2.188299 4.280150 5.668344 6.814669 8.049833 2.743383 4.087143 3.095720 2.496570 3.870326 0.000000 3.799101 2.919410 4.218938 5.703430 4.673894 3.390441 2.838343 2.809448 2.162929 2.166512 1.108958 4.497846 4.729203 6.209296 7.186871 4.091170 2.628232 2.626959 3.814655 2.501632 3.088740 0.000000 2.930055 2.981825 4.688900 6.384071 5.911653 3.992711 3.510053 3.505981 2.178856 2.185178 1.102456 5.409270 5.240908 6.612161 7.766981 4.255191 3.807247 3.823138 4.340044 2.517696 2.497384 1.783797 0.000000 4.638320 7.145981 2.132462 5.171286 3.932516 4.019560 2.712545 5.123154 3.495850 5.556856 4.723240 4.140626 1.110690 2.173093 2.681184 4.559931 2.427679 5.057082 6.059371 3.174367 6.079357 4.628079 5.474019 0.000000 3.408489 6.991297 2.125076 5.729986 5.052085 4.193113 2.767765 5.290711 2.829785 5.290450 4.288249 4.838480 1.112590 2.155073 3.195857 4.400812 3.047995 5.519148 6.246475 2.281212 5.561290 4.525429 4.760836 1.808528 0.000000 6.243101 6.833664 4.239868 0.996328 2.401568 3.284334 4.337565 4.131603 5.728765 5.541203 6.236080 1.965174 5.427644 5.721257 6.295062 3.419962 4.566236 4.358939 3.945770 6.532031 5.765166 6.436736 7.262343 5.541602 6.327765 0.000000 4.519600 8.604778 2.653987 5.392053 5.461360 4.897112 4.067566 6.379067 4.673656 6.729798 6.192497 5.077847 2.207639 1.098280 2.135786 4.717532 4.610309 6.803876 7.056632 4.577447 6.753045 6.616542 6.770565 3.121196 2.607978 5.817854 0.000000 6.859494 10.483569 4.426395 6.733974 6.345441 6.658437 5.777162 8.124439 6.605194 8.691172 8.068116 6.395418 3.527551 2.140942 1.095328 6.726305 5.914487 8.295648 8.820805 6.336288 8.905545 8.230676 8.731500 3.773247 4.120069 6.829849 2.486940 0.000000 6.619167 9.574765 3.922763 6.423573 5.414337 6.037989 4.982883 7.334115 5.860157 7.928594 7.182761 5.747041 2.799347 2.146541 1.097195 6.402660 4.791604 7.283398 8.141701 5.497388 8.356874 7.117048 7.904722 2.490832 3.485653 6.511854 3.121312 1.866854 0.000000 C10H14Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01119999999986 AuxInfo=1/0/N:15,14,13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:1.3,2.3,10.3,14.1/rA:29ClClOOO1CCCCCCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s13;s14;s6;s7;s8;s8;s9;s10;s11;s11;s13;s13;s4;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6273383 0.2852812 0.2250425 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= 8001 NPrTT= 39136 LenC2= 7165 LenP2D= 22945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.50D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1534.02200777586 -1533.99965747910 0.022350296766 -1534.18151783898 -0.181860359885 -1534.06055416909 0.120963669890 -1534.28113524291 -0.220581073819 -1534.29287008007 -0.011734837158 -1534.29344308750 -0.000573007429 -1534.29354645758 -0.000103370085 -1534.29355220666 -0.000005749077 -1534.29366741077 -0.000115204113 -1534.29366718098 0.000000229791 -1534.29366765596 -0.000000474976 -1534.29366787061 -0.000000214653 -1534.29366789655 -0.000000025937 -1534.29366789776 -0.000000001209 -1534.29366789792 -0.000000000161 -1534.29366789797 -0.000000000054 -1534.29366790 17 1.528747857272e+03 -6.150679339502e+03 1.822991797444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.39D-15 1.11D-09 XBig12= 1.84D+02 5.36D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.39D-15 1.11D-09 XBig12= 5.45D+01 2.10D+00. 87 vectors produced by pass 2 Test12= 9.39D-15 1.11D-09 XBig12= 1.66D-01 4.52D-02. 87 vectors produced by pass 3 Test12= 9.39D-15 1.11D-09 XBig12= 1.37D-04 1.09D-03. 58 vectors produced by pass 4 Test12= 9.39D-15 1.11D-09 XBig12= 1.51D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 9.39D-15 1.11D-09 XBig12= 9.98D-13 1.08D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.11D-09 XBig12= 3.80D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.52D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.200 -7.009 116.363 -0.126 -4.474 114.073 249.076 -15.558 175.779 4.296 -23.107 234.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.900S 2018-03-13T17:13:47.000+01:00 -100.69401 -100.69030 -18.81976 -18.77854 -18.77470 -10.04657 -9.98345 -9.98161 -9.97662 -9.95852 -9.94059 -9.93405 -9.92845 -9.91558 -9.90488 -9.17271 -9.16911 -6.99822 -6.99459 -6.98502 -6.98480 -6.98138 -6.98123 -1.02590 -0.95254 -0.94456 -0.81651 -0.77320 -0.75101 -0.72035 -0.70138 -0.67386 -0.62803 -0.61655 -0.57014 -0.55175 -0.51892 -0.50996 -0.47848 -0.46875 -0.44177 -0.44065 -0.43177 -0.41853 -0.41469 -0.40609 -0.39701 -0.39161 -0.37561 -0.36223 -0.35498 -0.35174 -0.34105 -0.32855 -0.32543 -0.32082 -0.31109 -0.28333 -0.28286 -0.26773 -0.26060 -0.25877 -0.25334 -0.24247 -0.24187 -0.22284 -0.06325 -0.04530 -0.03898 -0.03209 0.03181 0.05039 0.06851 0.08299 0.08912 0.09832 0.10740 0.11661 0.12080 0.12563 0.13209 0.13562 0.13996 0.15178 0.15825 0.16363 0.16446 0.17486 0.18322 0.18860 0.19258 0.20781 0.22687 0.22848 0.23981 0.25396 0.26498 0.27347 0.28674 0.28974 0.29842 0.30663 0.32033 0.32676 0.33541 0.34373 0.35284 0.35594 0.36163 0.36966 0.38938 0.39621 0.40301 0.41009 0.42734 0.45448 0.45702 0.46362 0.46995 0.48648 0.49945 0.50445 0.52515 0.55262 0.56662 0.58225 0.59338 0.59789 0.62999 0.67299 0.68707 0.70626 0.71795 0.72780 0.73444 0.76470 0.77225 0.77436 0.80481 0.81563 0.85035 0.85445 0.86571 0.87941 0.91072 0.92319 0.93201 0.95871 0.97610 1.00662 1.01076 1.02580 1.03427 1.05424 1.07047 1.09029 1.11730 1.13662 1.14705 1.16912 1.18589 1.21717 1.22389 1.27976 1.34142 1.35632 1.39458 1.42051 1.62056 1.71211 1.80984 5.90444 5.90897 5.91925 5.92506 5.93174 5.93845 8.67719 8.74297 22.36818 22.39411 22.47684 22.52842 22.56607 22.58858 22.62948 22.63999 22.65854 22.67834 41.44764 41.53457 41.56394 217.55309 217.62700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.061987 -0.056771 -0.268800 -0.401060 -0.236473 -0.201527 0.027379 -0.414677 -0.444016 -0.394845 -0.362208 0.166691 -0.306787 -0.059192 -0.560706 0.305803 0.220119 0.248178 0.249633 0.290128 0.296032 0.231165 0.264628 0.203033 0.202132 0.381226 0.241162 0.222847 0.218893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O O C C C C C C C C C C -0.061987 -0.056771 -0.268800 -0.019833 -0.236473 0.104276 0.247498 0.083135 -0.153888 -0.098814 0.133585 0.166691 0.098378 0.181970 -0.118966 0.00000 -6.37604214e-01 -1.37793945e-01 -4.87040045e-01 1.72199602e+02 -7.00897049e+00 1.16363101e+02 -1.26218996e-01 -4.47377950e+00 1.14073079e+02 -14.9362 -7.5616 -0.0026 0.0004 0.0015 3.6371 29.3771 31.0303 42.3499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2765 30.8716 42.3292 50.1840 87.7094 96.7627 107.3566 125.6656 140.5520 187.7392 220.3429 238.3382 257.1011 279.2372 289.1989 373.3342 388.7715 428.9071 452.7778 500.0125 524.1216 551.6839 604.8340 609.2676 636.0879 654.7770 713.8409 755.1600 843.6931 871.4420 896.6553 904.7287 940.9216 954.1463 958.6950 976.3520 989.6877 1010.5992 1031.7094 1046.2747 1056.2048 1075.4987 1093.1328 1137.4743 1149.1313 1181.1992 1199.9897 1208.4133 1212.9444 1225.6170 1247.0044 1271.2794 1280.4815 1285.3523 1299.6687 1308.8890 1327.7908 1343.9423 1357.6172 1360.6954 1375.9580 1434.3676 1448.6599 1468.8412 1474.8367 1657.8753 1666.6334 2909.5820 2928.4512 2989.9065 2993.3742 3006.8637 3057.9367 3073.1845 3076.2974 3082.9454 3092.4764 3096.6198 3123.4048 3202.1870 3506.5844 4.8546 3.8293 4.6631 4.6837 5.5634 5.0693 4.6869 4.8916 4.0699 7.5791 6.3360 5.3220 4.1880 5.2176 3.6972 3.2106 4.7663 1.9704 2.7414 3.9425 5.7296 3.0151 3.1824 1.4581 3.1179 2.4075 4.5132 4.6356 2.8262 1.5281 2.7877 2.2833 2.2274 1.9220 1.9778 1.7592 2.5733 1.2369 2.3259 2.7729 3.0366 2.1001 1.9076 2.3520 1.7217 1.1807 1.8545 1.2662 1.2723 1.2625 1.4141 1.2911 1.2345 1.2724 1.2752 1.3326 1.4876 1.3653 1.4225 1.5441 1.6701 1.1969 1.0868 1.1004 1.0900 8.4512 4.7974 1.0807 1.0563 1.1038 1.0658 1.0616 1.0861 1.0918 1.0897 1.0955 1.0606 1.0953 1.0945 1.1143 1.0638 0.0025 0.0022 0.0049 0.0069 0.0252 0.0280 0.0318 0.0455 0.0474 0.1574 0.1812 0.1781 0.1631 0.2397 0.1822 0.2636 0.4244 0.2136 0.3311 0.5807 0.9273 0.5407 0.6859 0.3189 0.7433 0.6082 1.3550 1.5575 1.1853 0.6837 1.3205 1.1012 1.1619 1.0309 1.0710 0.9880 1.4850 0.7443 1.4586 1.7885 1.9959 1.4312 1.3430 1.7930 1.3395 0.9706 1.5734 1.0894 1.1029 1.1173 1.2956 1.2294 1.1926 1.2386 1.2691 1.3451 1.5453 1.4529 1.5447 1.6844 1.8629 1.4509 1.3438 1.3988 1.3969 13.6858 7.8513 5.3904 5.3373 5.8138 5.6268 5.6552 5.9837 6.0751 6.0762 6.1345 5.9758 6.1883 6.2912 6.7321 7.7072 0.6006 1.9773 1.7827 0.6516 1.6376 1.3105 1.6983 2.4099 1.2628 1.3081 2.8954 3.7986 3.0478 1.6543 3.6037 3.9465 5.9767 0.5668 10.0038 11.7211 30.4828 24.0128 38.6978 106.1144 22.8116 11.5816 31.6639 30.4509 1.8719 24.0497 6.9186 19.9608 31.0740 41.2830 30.6538 6.3812 20.5110 31.4222 18.9797 102.7566 213.3699 66.9236 69.2764 7.2129 0.4654 0.1607 2.8716 14.8692 2.7686 9.9749 3.2569 0.6860 0.9201 10.9302 20.3568 12.5564 16.2332 30.5638 13.6447 20.2855 32.6843 17.4076 14.7478 5.3985 14.0863 188.6874 3.5249 18.9755 49.9338 35.3255 10.0137 8.3338 1.5331 8.2227 5.7817 17.2054 9.3883 12.0443 5.9471 24.0473 26.6950 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.00 0.11 -0.01 0.05 -0.08 0.00 -0.10 0.02 0.00 -0.04 0.01 -0.14 -0.12 0.03 -0.01 -0.05 0.03 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