Gaussian 09 GINC-KIMIK2062 CBGUSER 000029252 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.66679999999997 0 1 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29158.inp" -scrdir="/scratch/" chk=000029252.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 35 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 9 9 10 10 9 10 11 11 11 12 12 12 10 11 13 12 14 1.8087 1.8087 1.8031 1.8108 1.7902 1.8106 1.7903 1.8031 1.5712 1.5605 1.0968 1.5604 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 4 4 5 6 6 6 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 13 11 13 13 9 12 14 12 14 14 4 5 9 5 9 9 7 8 10 8 10 10 111.7899 110.4635 103.3622 116.611 106.6599 106.8901 111.7868 110.4656 103.2172 116.6127 106.9149 106.7645 105.7574 108.0369 110.8712 107.3958 110.4157 113.972 107.3983 105.7558 110.4208 108.0337 113.9772 110.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 13 13 13 2 2 2 9 9 9 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 12 14 2 12 14 2 12 14 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 -75.3651 53.0555 172.3682 53.0538 -178.5256 -59.2129 172.3369 -59.2425 60.0702 -170.9441 -54.0699 66.9023 59.9982 176.8724 -62.1554 -59.1608 57.7134 178.6856 -50.944 70.0389 -167.8143 179.999 -59.0181 63.1287 60.6053 -178.4117 -56.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 5886 NPrTT= 25450 LenC2= 4658 LenP2D= 13061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.63D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00706 0.00960 0.04289 0.04888 0.05163 0.05261 0.07905 0.08608 0.09125 0.09457 0.09890 0.10209 0.16573 0.19500 0.20866 0.21766 0.23258 0.24330 0.25001 0.25234 0.25291 0.25443 0.25793 0.25884 0.26184 0.26715 0.26885 0.27679 0.28711 0.30096 0.32946 0.34124 0.34425 0.41431 0.43516 RFO step: Lambda=-3.39079090D-07. 1 2 3 0.00238119 0.00000227 0.00000000 0.00000183 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.52918 3.52955 3.56540 3.50926 3.48059 3.50936 3.48035 3.56538 2.93808 2.93219 2.08514 2.93252 2.08514 1.97260 1.91187 1.82538 1.99667 1.89497 1.85011 1.97259 1.91188 1.82496 1.99720 1.89471 1.85016 1.86628 1.89726 1.88443 1.91111 1.91643 1.98440 1.91100 1.86578 1.91634 1.89722 1.98459 1.88494 -0.66848 1.53614 -2.68470 1.53566 -2.54290 -0.48056 -2.68539 -0.48077 1.58158 -3.06041 -1.03160 1.11616 0.98744 3.01625 -1.11918 -1.10002 0.92879 3.07655 -1.03303 1.11465 -3.06149 3.01438 -1.12112 0.98592 0.92691 3.07459 -1.10155 0.00003 0.00000 0.00003 0.00001 0.00007 0.00002 0.00007 0.00004 0.00013 0.00004 0.00002 -0.00012 0.00003 0.00005 -0.00006 -0.00001 0.00007 -0.00002 -0.00004 0.00016 -0.00010 -0.00002 -0.00008 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00004 0.00009 -0.00006 0.00008 -0.00007 -0.00006 0.00003 -0.00004 -0.00006 0.00006 -0.00001 -0.00003 0.00004 -0.00003 -0.00006 0.00006 0.00006 0.00002 -0.00002 -0.00002 -0.00006 0.00000 -0.00001 -0.00004 0.00007 0.00002 0.00003 0.00001 -0.00004 -0.00004 0.00001 -0.00004 -0.00004 0.00018 0.00016 0.00001 0.00030 -0.00025 0.00030 -0.00025 0.00000 0.00028 -0.00004 -0.00001 -0.00029 0.00000 0.00034 -0.00010 -0.00035 0.00015 -0.00012 0.00001 0.00033 -0.00040 -0.00007 -0.00015 0.00018 0.00012 -0.00015 0.00038 -0.00003 -0.00019 -0.00010 0.00009 -0.00015 0.00008 -0.00016 0.00046 -0.00006 -0.00015 -0.00116 -0.00156 -0.00137 -0.00087 -0.00127 -0.00109 -0.00085 -0.00125 -0.00107 0.00001 -0.00024 -0.00050 -0.00048 -0.00073 -0.00100 -0.00043 -0.00068 -0.00094 0.00010 -0.00026 0.00018 0.00012 -0.00024 0.00020 -0.00010 -0.00046 -0.00002 -0.00008 -0.00013 0.00006 0.00005 0.00035 0.00006 0.00036 0.00014 -0.00020 0.00018 0.00008 0.00017 0.00007 -0.00012 0.00002 0.00033 0.00036 -0.00012 -0.00052 0.00002 -0.00003 0.00031 0.00020 0.00000 -0.00052 0.00013 -0.00019 0.00016 -0.00015 -0.00021 0.00026 -0.00008 0.00019 -0.00018 -0.00020 0.00010 0.00018 -0.00148 -0.00134 -0.00187 -0.00124 -0.00110 -0.00163 -0.00175 -0.00161 -0.00214 -0.00038 -0.00025 -0.00042 -0.00053 -0.00040 -0.00057 -0.00025 -0.00012 -0.00028 -0.00053 -0.00069 -0.00076 -0.00069 -0.00085 -0.00091 -0.00045 -0.00061 -0.00068 0.00010 0.00004 0.00008 0.00035 0.00009 0.00036 0.00011 0.00014 0.00008 0.00014 0.00007 -0.00012 0.00007 0.00022 -0.00008 -0.00001 0.00051 -0.00023 -0.00051 0.00035 -0.00043 0.00024 0.00005 0.00018 -0.00040 -0.00002 0.00019 0.00013 -0.00034 -0.00031 0.00034 -0.00023 0.00027 -0.00034 0.00026 0.00004 0.00003 -0.00263 -0.00289 -0.00324 -0.00211 -0.00237 -0.00272 -0.00260 -0.00286 -0.00321 -0.00037 -0.00049 -0.00092 -0.00102 -0.00113 -0.00156 -0.00068 -0.00080 -0.00123 -0.00042 -0.00095 -0.00058 -0.00056 -0.00109 -0.00072 -0.00054 -0.00107 -0.00070 3.52928 3.52959 3.56547 3.50961 3.48068 3.50972 3.48046 3.56552 2.93816 2.93233 2.08521 2.93240 2.08521 1.97282 1.91179 1.82537 1.99718 1.89474 1.84960 1.97294 1.91145 1.82520 1.99725 1.89489 1.84976 1.86626 1.89744 1.88457 1.91077 1.91612 1.98474 1.91078 1.86605 1.91600 1.89747 1.98463 1.88497 -0.67112 1.53324 -2.68794 1.53355 -2.54528 -0.48328 -2.68799 -0.48363 1.57837 -3.06078 -1.03209 1.11524 0.98642 3.01511 -1.12074 -1.10070 0.92799 3.07532 -1.03345 1.11371 -3.06206 3.01382 -1.12221 0.98521 0.92636 3.07352 -1.10225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000053 0.006519 0.002381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.661394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 9 9 10 10 9 10 11 11 11 12 12 12 10 11 13 12 14 1.8676 1.8678 1.8867 1.857 1.8418 1.8571 1.8417 1.8867 1.5548 1.5516 1.1034 1.5518 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 4 4 5 6 6 6 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 13 11 13 13 9 12 14 12 14 14 4 5 9 5 9 9 7 8 10 8 10 10 113.0214 109.5418 104.5867 114.401 108.5738 106.0034 113.0212 109.5428 104.5625 114.4313 108.5588 106.0063 106.9297 108.7048 107.9702 109.4986 109.8032 113.6977 109.4923 106.9015 109.7981 108.7026 113.7084 107.9991 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 13 13 13 2 2 2 9 9 9 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 12 14 2 12 14 2 12 14 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 -38.3013 88.0141 -153.8221 87.9868 -145.6977 -27.534 -153.8615 -27.546 90.6177 -175.3486 -59.1064 63.9512 56.576 172.8182 -64.1242 -63.0265 53.2157 176.2733 -59.1883 63.8649 -175.4104 172.7113 -64.2355 56.4892 53.1077 176.161 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.564615 0.000000 4.403078 3.970682 0.000000 3.217766 4.955520 2.881579 0.000000 3.449601 2.930541 2.907766 2.902106 0.000000 4.931649 3.178936 5.756577 6.992358 5.874947 0.000000 2.885220 3.490440 5.935699 5.854562 5.316624 2.902078 0.000000 4.035090 4.396482 5.078270 5.774373 5.972893 2.881446 2.907760 0.000000 1.808687 2.801663 2.773280 2.772238 2.812464 4.243411 3.351728 3.334639 0.000000 2.801719 1.808679 3.300519 4.242641 3.384102 2.772190 2.812578 2.773148 1.571162 0.000000 2.771252 3.256137 1.803112 1.810784 1.790231 5.429398 4.806722 4.745039 1.560457 2.664580 0.000000 3.256259 2.771270 4.721523 5.428190 4.829618 1.810640 1.790280 1.803129 2.664594 1.560443 4.074336 0.000000 2.321926 3.736403 2.912937 2.895294 3.742172 4.525460 3.677657 2.881983 1.096834 2.158634 2.152351 2.869042 0.000000 3.738487 2.319691 2.845489 4.510201 3.730726 2.919839 3.740938 2.884671 2.161898 1.096645 2.872768 2.150533 2.442430 0.000000 0.5653750 0.2464155 0.2362046 -100.73591 -100.72577 -100.72575 -10.10207 -10.10191 -10.03288 -10.03250 -9.22844 -9.22834 -9.21816 -9.21775 -9.21689 -9.21671 -9.20625 -9.20619 -7.05477 -7.05468 -7.04489 -7.04449 -7.04362 -7.04341 -7.04006 -7.03995 -7.03971 -7.03962 -7.03275 -7.03269 -7.02958 -7.02928 -7.02918 -7.02885 -7.02822 -7.02805 -7.02780 -7.02759 -7.01764 -7.01762 -7.01731 -7.01725 -0.92132 -0.90820 -0.84154 -0.81632 -0.79576 -0.79503 -0.78928 -0.78365 -0.71242 -0.66197 -0.58117 -0.55397 -0.50101 -0.49773 -0.48426 -0.46347 -0.44930 -0.44451 -0.43098 -0.40925 -0.39030 -0.34175 -0.33944 -0.33258 -0.32989 -0.32496 -0.32414 -0.30976 -0.30199 -0.29722 -0.29513 -0.28984 -0.28624 -0.28322 -0.27794 -0.26248 -0.25342 -0.08728 -0.08283 -0.07624 -0.07538 -0.05136 -0.03984 -0.01677 -0.00066 0.07362 0.08790 0.11027 0.12752 0.13760 0.25443 0.26564 0.28318 0.29126 0.29934 0.32194 0.32950 0.34561 0.35049 0.35503 0.37686 0.44494 0.45580 0.52826 0.54098 0.55537 0.56699 0.57597 0.57786 0.60112 0.60518 0.61422 0.64398 0.64482 0.64691 0.66118 0.66582 0.68365 0.68572 0.70116 0.71258 0.71508 0.73770 0.76139 0.77126 0.80443 0.82414 0.83537 0.87355 0.87870 0.90706 0.91163 0.97536 0.97871 1.00593 1.01954 1.08671 1.13220 1.16480 1.27884 5.81389 5.82689 5.82941 5.83179 5.83527 5.84646 5.85070 5.85318 5.85392 5.86075 5.86256 5.86671 5.86927 5.87299 5.87596 5.87983 5.89036 5.89427 5.89793 5.90312 5.92157 5.93501 5.97748 6.00618 8.45752 8.58880 8.65330 8.71561 8.71684 8.72975 8.81368 8.85263 22.34335 22.45668 22.51655 22.55556 217.31692 217.47209 217.53597 217.60191 217.61057 217.62296 217.71967 217.75448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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-0.02561 0.00814 -0.01472 0.00149 0.01409 -0.01718 -0.01593 -0.01417 -0.02022 -0.00287 0.00982 0.04780 0.01121 0.02156 0.01740 -0.02084 -0.02624 -0.00839 -0.01793 0.02131 -0.01123 0.00843 -0.00417 0.00903 0.00200 0.00362 -0.00529 -0.00134 -0.00453 -0.00132 -0.00355 -0.00001 0.00007 -0.00004 -0.00004 0.00009 0.00006 0.00005 0.00003 -0.00080 0.00111 0.00095 0.00525 -0.00023 0.00207 -0.00108 -0.00118 0.00261 0.00174 0.00080 0.00132 0.00015 -0.00025 -0.00006 -0.00043 0.00041 -0.00132 -0.00158 -0.00147 -0.00034 -0.00065 -0.00136 -0.00035 0.00020 0.00083 -0.00025 -0.00149 -0.00061 -0.00078 0.00119 0.00119 0.00008 -0.00128 -0.00104 0.00164 -0.02182 0.00795 -0.02448 -0.01950 0.00306 -0.00471 -0.00122 0.01601 0.00547 -0.00931 -0.02634 -0.02824 -0.04028 -0.03087 -0.01955 0.03042 0.01748 -0.01575 0.02738 -0.02440 -0.06643 0.07770 0.06439 -0.15403 -0.07769 0.00362 -0.02221 0.05125 0.04432 0.08456 0.02160 -0.11895 -0.02673 0.12902 0.05637 0.00046 -0.01459 0.03725 -0.10318 0.01275 0.04477 0.14467 0.18279 -0.05605 -0.18664 -0.13674 -1.47730 0.39118 0.80599 -1.71790 -0.17010 -0.32355 0.53759 -0.28525 0.68763 -1.01736 0.59540 -1.96947 -1.03845 -0.35235 1.55467 0.03609 0.59292 0.43423 0.13583 0.14745 -0.23367 -0.02173 0.07474 0.58901 -0.07135 -0.21226 0.08776 -0.10207 -0.63102 0.19124 0.99869 0.08898 0.62962 0.00908 0.36154 0.90261 0.19907 -1.48811 0.60923 -0.13060 0.07141 -0.53083 0.82169 -0.80452 0.41793 1.74558 -0.22310 -1.24048 0.23949 -1.34927 -1.87267 -0.53192 -1.49702 -1.62751 -0.16791 0.01028 0.10200 0.08299 0.09361 -0.04131 -0.06809 0.01888 -0.14398 -0.02495 0.02079 0.06263 -0.01402 0.23075 -0.07229 -0.05579 -0.07226 -0.11119 -0.09434 0.06533 0.11272 0.16193 -0.02670 -0.04654 -0.13964 -0.07187 0.03584 -0.13247 0.14740 0.05575 -0.16411 -0.02701 -0.12975 0.11617 -0.14577 -0.14018 -0.02765 -0.01476 0.01071 0.03764 0.01134 0.00667 -0.03665 -0.00742 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97466 1.01078 1.09135 0.92705 1.80362 1.79244 1.79169 0.22704 0.22825 0.22814 0.93678 0.79179 0.78446 0.91997 0.74899 0.68524 0.74385 1.22399 0.97463 1.01083 1.09129 0.92692 1.80356 1.79249 1.79167 0.22704 0.22825 0.22814 0.93620 0.79247 0.78431 0.92107 0.74981 0.68394 0.74387 1.22397 0.97482 1.01095 1.09368 0.90160 1.80231 1.79648 1.78859 0.22694 0.22759 0.22840 0.92214 0.84649 0.74415 0.92700 0.77415 0.60114 0.74387 1.22396 0.97497 1.01069 1.09519 0.90010 1.79231 1.79142 1.80349 0.22808 0.22815 0.22683 0.79221 0.78044 0.93798 0.71689 0.64751 0.91245 0.74387 1.22396 0.97502 1.01041 1.09625 0.90281 1.80260 1.79617 1.78870 0.22695 0.22756 0.22833 0.92613 0.84351 0.74665 0.89807 0.76579 0.59705 0.74387 1.22396 0.97498 1.01067 1.09525 0.89993 1.79226 1.79139 1.80357 0.22810 0.22815 0.22683 0.79145 0.78000 0.93905 0.71573 0.64672 0.91387 0.74387 1.22396 0.97504 1.01037 1.09605 0.90315 1.80286 1.79502 1.78963 0.22696 0.22768 0.22824 0.92904 0.82856 0.75867 0.90140 0.74341 0.61799 0.74387 1.22397 0.97481 1.01097 1.09366 0.90148 1.80218 1.79756 1.78764 0.22697 0.22747 0.22850 0.92034 0.86055 0.73181 0.92504 0.79694 0.58000 1.17445 0.81398 0.71816 0.69177 0.84327 0.84295 0.87752 -0.00001 0.12484 0.15457 1.17445 0.81398 0.71808 0.69238 0.84335 0.84390 0.87683 0.00011 0.12650 0.15535 1.17468 0.81372 0.70332 0.98205 0.87050 0.79972 0.78869 0.20440 0.20219 0.21200 1.17468 0.81372 0.70310 0.98285 0.87064 0.80100 0.78759 0.20461 0.20261 0.21085 0.50322 0.15133 0.50312 0.15041 0.0063 0.0030 -1.6285 1.6285 -131.0973 -124.7215 -123.0320 0.1812 0.0031 0.0012 -4.8137 1.5621 3.2517 0.1812 0.0031 0.0012 0.4299 0.0612 -10.4820 -0.1226 -0.1813 -1.9492 0.0728 0.0056 -3.1170 -3.3385 -3781.9340 -1164.4153 -952.7717 40.2945 -0.4250 11.2720 0.9195 1.8319 -0.3570 -796.4658 -784.1168 -331.7516 -1.4064 -1.3901 -17.8962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.219544 0.000000 4.497095 4.552761 0.000000 3.295943 5.283505 3.008123 0.000000 3.441154 3.469239 3.030017 3.020637 0.000000 5.284868 3.297272 5.216436 6.907065 5.950396 0.000000 3.472109 3.440426 5.668154 5.953814 5.858186 3.020462 0.000000 4.552619 4.497776 3.918382 5.218898 5.667755 3.007612 3.029868 0.000000 1.867562 2.859564 2.788148 2.794378 2.845569 4.235322 3.374724 3.183631 0.000000 2.859396 1.867759 3.183189 4.235110 3.372603 2.794472 2.845772 2.788779 1.554764 0.000000 2.798929 3.652911 1.886727 1.857020 1.841849 5.303496 4.914114 4.198022 1.551649 2.611162 0.000000 3.653674 2.799247 4.197186 5.304660 4.912405 1.857074 1.841724 1.886720 2.611751 1.551820 3.917067 0.000000 2.396509 3.772156 2.926205 2.851932 3.778794 4.407273 3.306417 2.572980 1.103411 2.174327 2.137561 2.638620 0.000000 3.771701 2.396331 2.572564 4.406853 3.302987 2.851068 3.778872 2.927897 2.174128 1.103407 2.637536 2.137745 2.703275 0.000000 0.5001949 0.2534362 0.2392650 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= 182 182 182 182 182 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 5886 NPrTT= 25450 LenC2= 4650 LenP2D= 13020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3833.02924623093 -3833.03787273945 -0.008626508517 -3833.03285231260 0.005020426851 -3833.11332833186 -0.080476019257 -3833.14936716275 -0.036038830895 -3833.15126061188 -0.001893449130 -3833.15131007870 -0.000049466825 -3833.15131548050 -0.000005401793 -3833.15182189947 -0.000506418975 -3833.15182233315 -0.000000433682 -3833.15182218658 0.000000146571 -3833.15182238518 -0.000000198601 -3833.15182239044 -0.000000005251 -3833.15182239054 -0.000000000106 -3833.15182239055 -0.000000000006 -3833.15182239060 -0.000000000053 -3833.15182239 16 3.823021179295e+03 -1.276077149154e+04 3.274845775472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 402653184 MDV= 244702058 LenX= 244702058 LenY= 244666273 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47335655e-03 1.17971608e-03 -6.40699903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 17 17 6 6 6 6 1 1 0.019060120 0.015476935 0.019714297 -0.014521334 -0.015087705 0.020215914 -0.006193145 -0.017668604 -0.026672056 0.012704815 0.023964140 -0.001881506 0.017499725 -0.008890886 0.024252902 -0.013424914 -0.023628139 -0.000927579 -0.020608605 0.009755175 0.023335018 0.005969908 0.016383755 -0.027513724 -0.009076298 -0.010968781 -0.013716266 0.008590598 0.010530995 -0.013317280 -0.013013740 0.006407753 0.004977386 0.012691278 -0.006383747 0.005386868 0.001128926 -0.000154862 -0.006921943 -0.000807334 0.000263971 -0.006932032 0.027513724 0.014470884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3833.18605909176 -3833.18608312352 -0.000024031757 -3833.18608283177 0.000000291751 -3833.18608355783 -0.000000726062 -3833.18608360877 -0.000000050934 -3833.18608361272 -0.000000003950 -3833.18608361302 -0.000000000309 -3833.18608361304 -0.000000000016 -3833.18608361304 0.000000000001 -3833.18608361 9 3.822148939721e+03 -1.268928760301e+04 3.239551944076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 402653184 MDV= 244702058 LenX= 244702058 LenY= 244666273 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97472 1.01119 1.09423 0.92281 1.80315 1.79743 1.78610 0.22711 0.22789 0.22888 0.93061 0.85448 0.70951 0.93791 0.84172 0.60642 0.74386 1.22398 0.97472 1.01119 1.09424 0.92279 1.80316 1.79813 1.78539 0.22711 0.22782 0.22896 0.93080 0.86352 0.70022 0.93820 0.85411 0.59385 0.74388 1.22395 0.97505 1.01097 1.09601 0.90892 1.80279 1.79898 1.78460 0.22711 0.22758 0.22917 0.92570 0.87592 0.68758 0.93976 0.85541 0.58046 0.74388 1.22395 0.97512 1.01070 1.09860 0.90493 1.79374 1.78953 1.80312 0.22802 0.22848 0.22697 0.80913 0.75388 0.93202 0.75792 0.64875 0.91781 0.74388 1.22395 0.97508 1.01079 1.09971 0.90618 1.80017 1.79259 1.79364 0.22722 0.22807 0.22791 0.89402 0.79487 0.80901 0.87725 0.71711 0.72228 0.74388 1.22395 0.97512 1.01070 1.09859 0.90493 1.79375 1.78939 1.80325 0.22801 0.22850 0.22696 0.80929 0.75201 0.93374 0.75827 0.64630 0.91998 0.74388 1.22395 0.97508 1.01079 1.09971 0.90618 1.80020 1.79196 1.79424 0.22721 0.22814 0.22784 0.89444 0.78669 0.81679 0.87789 0.70449 0.73416 0.74388 1.22395 0.97505 1.01097 1.09602 0.90891 1.80281 1.79952 1.78403 0.22711 0.22751 0.22923 0.92595 0.88309 0.68016 0.94035 0.86589 0.56943 1.17451 0.81397 0.72084 0.70541 0.84556 0.88181 0.81363 -0.00095 0.14641 0.12892 1.17451 0.81397 0.72084 0.70539 0.84535 0.88913 0.80638 -0.00179 0.15289 0.12284 1.17488 0.81367 0.71329 0.96410 0.85094 0.76733 0.75208 0.16828 0.19416 0.20520 1.17488 0.81367 0.71329 0.96426 0.85121 0.76728 0.75185 0.16818 0.19404 0.20551 0.49738 0.16256 0.49739 0.16264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl Cl C C C C H H 0.077983 0.077936 0.106156 0.153435 0.156289 0.153394 0.156351 0.106152 -0.230107 -0.229514 -0.603934 -0.604166 0.340058 0.339968 0.00000 -5.02985727e-04 -6.37558678e-03 -4.14871668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 -0.0162 -1.0545 1.0546 -129.5898 -123.4125 -125.4189 0.4218 0.0022 -0.0374 -3.4494 2.7279 0.7215 0.4218 0.0022 -0.0374 0.0765 -0.4363 24.4545 -0.1450 -0.0521 13.8574 0.1360 -0.0816 7.3286 -4.8683 -3529.6041 -1073.8894 -1278.5167 -39.8516 3.1155 -56.0993 -0.9701 4.1712 -2.0035 -734.4064 -810.6423 -380.5492 -1.2518 0.6945 -31.5956 0 -3833.1860836 4.093E-9 3.862E-5 -2.5645103,2.0281163,0.536394,0.3135776,0.0016407,-0.0277732 C01 [X(C4H2Cl8)] -0.000503 -0.0063756 -0.4148717 @ 0.000025253 0.000065719 -0.000010156 -0.000092005 -0.000030761 -0.000022156 -0.000004195 -0.000004690 -0.000033834 0.000007107 0.000005482 0.000017778 0.000057600 -0.000024075 0.000049263 0.000000435 -0.000031986 0.000048411 -0.000007442 0.000025936 0.000084131 0.000047089 0.000023896 -0.000027878 -0.000026492 0.000017269 0.000045588 -0.000009352 -0.000023822 0.000017861 -0.000020147 0.000040689 -0.000060248 0.000055226 -0.000058286 -0.000042655 0.000025753 0.000014953 -0.000027267 -0.000058830 -0.000020324 -0.000038839 331.66679999999997 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000029252 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 331.66679999999997 0 1 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13753.inp" -scrdir="/scratch/" chk=000029252-Freq.chk nprocshared=4 mem=3GB #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 000029252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 35 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 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 (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| 0.000095 0.000043 0.014688 0.005207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.4006708916 188 392 188 81 81 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.219544 0.000000 4.497096 4.552760 0.000000 3.295944 5.283505 3.008123 0.000000 3.441154 3.469239 3.030017 3.020636 0.000000 5.284868 3.297272 5.216436 6.907066 5.950396 0.000000 3.472109 3.440426 5.668154 5.953815 5.858186 3.020461 0.000000 4.552619 4.497776 3.918382 5.218898 5.667755 3.007612 3.029868 0.000000 1.867563 2.859563 2.788148 2.794379 2.845568 4.235322 3.374725 3.183631 0.000000 2.859397 1.867759 3.183188 4.235110 3.372602 2.794473 2.845773 2.788779 1.554764 0.000000 2.798929 3.652910 1.886727 1.857020 1.841848 5.303496 4.914115 4.198022 1.551649 2.611162 0.000000 3.653674 2.799247 4.197187 5.304660 4.912405 1.857074 1.841723 1.886721 2.611751 1.551821 3.917068 0.000000 2.396509 3.772155 2.926204 2.851932 3.778793 4.407273 3.306418 2.572980 1.103410 2.174327 2.137561 2.638620 0.000000 3.771700 2.396331 2.572563 4.406853 3.302987 2.851069 3.778872 2.927897 2.174127 1.103406 2.637536 2.137745 2.703274 0.000000 C4H2Cl8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1;s2s9;s3s4s5s9;s6s7s8s10;s9;s10;/rC:;;;;;;;;;;;;;; 0.5001950 0.2534362 0.2392650 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= 5886 NPrTT= 25450 LenC2= 4650 LenP2D= 13020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.12D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3833.05741624453 -3833.05390411529 0.003512129240 -3833.03556996356 0.018334151739 -3833.14717213145 -0.111602167898 -3833.18278405143 -0.035611919974 -3833.18569462746 -0.002910576035 -3833.18577875312 -0.000084125653 -3833.18579288043 -0.000014127312 -3833.18608582196 -0.000292941530 -3833.18608601114 -0.000000189184 -3833.18608552353 0.000000487617 -3833.18608624495 -0.000000721420 -3833.18608625160 -0.000000006656 -3833.18608625171 -0.000000000106 -3833.18608625177 -0.000000000066 -3833.18608625174 0.000000000035 -3833.18608625 16 3.822148897088e+03 -1.268928774557e+04 3.239552091338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326963. IVT= 127162 IEndB= 127162 NGot= 402653184 MDV= 244701762 LenX= 244701762 LenY= 244665977 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= 17766 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161204561. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.93D-14 2.22D-09 XBig12= 2.29D+02 4.29D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.93D-14 2.22D-09 XBig12= 4.14D+01 8.42D-01. 42 vectors produced by pass 2 Test12= 1.93D-14 2.22D-09 XBig12= 7.12D-01 1.36D-01. 42 vectors produced by pass 3 Test12= 1.93D-14 2.22D-09 XBig12= 2.21D-03 4.24D-03. 42 vectors produced by pass 4 Test12= 1.93D-14 2.22D-09 XBig12= 2.85D-06 2.05D-04. 17 vectors produced by pass 5 Test12= 1.93D-14 2.22D-09 XBig12= 5.06D-10 2.91D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 2.22D-09 XBig12= 2.73D-13 1.16D-07. 1 vectors produced by pass 7 Test12= 1.93D-14 2.22D-09 XBig12= 4.48D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 231 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.483 0.015 127.508 12.119 -0.006 113.338 157.342 0.049 272.246 32.840 -0.034 223.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT551.600S Wed May 3 08:43:22 2017 -100.74836 -100.74835 -100.74583 -100.74582 -100.74421 -100.74418 -100.72823 -100.72822 -10.11060 -10.11059 -10.03595 -10.03588 -9.22704 -9.22702 -9.22457 -9.22455 -9.22291 -9.22288 -9.20686 -9.20682 -7.05354 -7.05352 -7.05144 -7.05144 -7.04984 -7.04981 -7.03886 -7.03885 -7.03862 -7.03860 -7.03616 -7.03616 -7.03583 -7.03582 -7.03446 -7.03443 -7.03424 -7.03421 -7.03378 -7.03377 -7.01852 -7.01851 -7.01799 -7.01797 -0.90322 -0.88599 -0.82558 -0.79761 -0.79018 -0.78795 -0.78694 -0.78042 -0.72049 -0.66573 -0.58291 -0.55690 -0.49537 -0.49413 -0.47660 -0.45644 -0.44029 -0.43749 -0.42060 -0.40638 -0.38254 -0.33267 -0.33031 -0.32895 -0.32618 -0.32299 -0.31779 -0.31080 -0.30394 -0.30090 -0.29872 -0.29683 -0.28882 -0.28371 -0.28085 -0.27950 -0.27444 -0.11689 -0.11597 -0.10494 -0.09549 -0.06815 -0.05997 -0.04632 -0.01017 0.06293 0.09371 0.11532 0.12928 0.13648 0.24716 0.27128 0.29655 0.30310 0.30677 0.31710 0.32985 0.34324 0.35568 0.35687 0.36775 0.43783 0.45192 0.53518 0.54034 0.55620 0.56732 0.56978 0.58058 0.58977 0.59447 0.61191 0.61411 0.64552 0.64916 0.65607 0.66906 0.67538 0.69188 0.69235 0.71449 0.71595 0.73185 0.73617 0.77258 0.77636 0.79857 0.82442 0.84986 0.86156 0.87339 0.91428 0.92450 0.97084 0.98622 1.02807 1.05008 1.09040 1.18018 1.24331 5.79217 5.80170 5.81554 5.82274 5.82610 5.82814 5.83341 5.84056 5.84657 5.85270 5.86136 5.86428 5.87157 5.87427 5.87491 5.88282 5.88917 5.88924 5.89235 5.90717 5.91321 5.93950 5.94266 5.97605 8.45264 8.57360 8.61094 8.68086 8.70248 8.73762 8.74765 8.75604 22.33251 22.42263 22.50105 22.56043 217.30950 217.45144 217.47995 217.56130 217.58762 217.62597 217.63855 217.64284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl Cl C C C C H H 0.077977 0.077947 0.106180 0.153446 0.156306 0.153409 0.156365 0.106177 -0.230091 -0.229533 -0.604007 -0.604231 0.340067 0.339988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl C C C C 0.077977 0.077947 0.106180 0.153446 0.156306 0.153409 0.156365 0.106177 0.109975 0.110455 -0.604007 -0.604231 0.00000 -3.96194833e-04 4.14974258e-01 -4.43823499e-04 1.10483374e+02 1.49759027e-02 1.27507963e+02 1.21188415e+01 -5.71240735e-03 1.13338257e+02 -2.1837 -0.0023 -0.0016 -0.0008 0.9939 10.0176 29.0429 48.3235 61.8839 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 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 29.0372 48.3218 61.8776 122.9360 131.6321 148.0694 166.9271 174.4765 191.1229 191.2179 226.8322 235.0630 267.0334 269.5323 298.9094 302.4092 344.7504 365.8533 512.2189 531.3567 597.0820 636.7172 664.8753 708.4252 735.4450 770.5588 813.6306 990.8804 1022.4305 1070.6306 1178.6351 1233.9548 1296.3066 1332.7471 3067.9623 3069.2911 30.0748 31.8757 26.7157 20.9838 32.8389 28.9106 31.8735 33.8103 33.2600 33.5125 22.1910 28.2377 27.7363 25.9657 25.1810 28.0302 24.3762 30.5764 10.8821 8.0388 7.0073 9.6061 11.0035 10.0266 8.6721 10.2822 5.3069 8.2041 10.1847 3.7257 1.1671 1.1738 1.1308 1.2603 1.0846 1.0838 0.0149 0.0439 0.0603 0.1868 0.3352 0.3735 0.5233 0.6064 0.7158 0.7220 0.6727 0.9193 1.1653 1.1114 1.3256 1.5103 1.7070 2.4113 1.6822 1.3372 1.4719 2.2945 2.8659 2.9648 2.7636 3.5971 2.0699 4.7460 6.2729 2.5161 0.9553 1.0530 1.1195 1.3189 6.0146 6.0157 0.0133 0.0474 0.0713 1.0559 0.1411 0.0024 1.3339 0.0106 0.0184 0.0220 0.8150 0.0523 0.4506 0.0002 1.5500 1.8750 6.6738 0.8797 65.5609 52.1438 4.9777 100.2754 14.6886 103.0968 215.7192 40.3061 44.7428 19.9749 58.2271 0.0385 2.8461 10.0575 24.4025 0.0634 1.2445 17.7281 17 17 17 17 17 17 17 17 6 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