Gaussian 09 GINC-KIMIK2026 CBGUSER 000228702 EM64L-G09RevD.01 6-Jan-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 239.5902999999999 0 1 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000228702.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 000228702 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 13 5 10 6 11 10 6 8 18 19 20 9 10 21 22 23 24 25 12 26 27 13 14 28 29 30 15 16 31 17 32 17 33 34 1.715 1.471 1.3767 1.459 1.3702 1.2104 1.5376 1.5153 1.1155 1.104 1.1052 1.5338 1.4998 1.1125 1.1128 1.0967 1.0961 1.106 1.5243 1.1089 1.1107 1.4151 1.3998 1.0971 1.0963 1.0965 1.3907 1.4001 1.0854 1.4021 1.0909 1.3964 1.0906 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 6 2 2 2 6 6 8 3 3 3 5 5 19 9 9 9 10 10 21 5 5 5 23 23 24 7 7 7 12 12 26 2 2 4 3 3 13 9 9 9 28 28 29 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 6 8 18 8 18 18 5 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 4 7 7 13 14 14 28 29 30 29 30 30 11 15 15 16 31 31 17 32 32 17 33 33 16 34 34 118.5988 117.9715 109.5591 103.2175 106.8307 114.2346 109.5279 113.0068 105.2924 107.8712 109.7511 111.6581 111.6175 110.4484 111.2494 110.6233 110.8741 108.7707 110.2014 104.9207 111.4482 111.475 110.9467 108.8686 107.0669 106.8241 111.3806 109.771 109.6098 110.0741 110.2638 105.5791 121.1546 108.6121 130.2322 113.1107 126.5359 120.3526 110.9417 111.8966 111.8779 107.1833 107.221 107.4643 119.2412 120.5071 120.2518 118.7385 121.3597 119.9018 119.4423 120.0673 120.4905 121.0187 119.173 119.8083 120.1961 119.6064 120.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 6 6 2 2 2 8 8 8 18 18 18 2 2 2 6 6 6 18 18 18 10 10 10 21 21 21 22 22 22 9 9 21 21 22 22 7 7 7 26 26 26 27 27 27 3 3 14 14 3 3 13 13 1 1 11 11 11 11 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 18 4 7 5 19 20 13 14 3 19 20 3 19 20 3 19 20 23 24 25 23 24 25 23 24 25 12 26 27 12 26 27 12 26 27 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 72.5253 -165.4078 -46.0349 -2.5142 177.1517 -172.3823 68.2656 -52.1185 179.4765 -0.8417 89.0702 -154.1291 -29.9553 -26.1455 90.6551 -145.171 -154.0555 -37.2549 86.919 51.9357 173.8019 -67.2752 170.8073 -67.3264 51.5964 -63.0793 58.787 177.7098 175.8117 -62.0193 53.5136 54.7982 176.9672 -67.5 -61.1753 60.9938 176.5266 155.2738 -25.1008 -82.6326 96.9929 31.8757 -148.4989 179.3144 -61.0333 59.6266 57.3206 176.9729 -62.3672 -58.7655 60.8868 -178.4532 -0.1673 179.8215 -179.871 0.1178 -179.7944 0.315 -0.1335 179.9758 179.9438 -0.0651 -0.0449 179.9462 0.0799 -179.9373 179.9722 -0.045 -0.0091 179.9867 179.9999 -0.0043 -0.0087 179.9955 -179.9914 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8593 LenP2D= 27068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00319 0.00322 0.00437 0.00449 0.00865 0.00918 0.01745 0.01997 0.02051 0.02064 0.02092 0.02099 0.02105 0.02117 0.02130 0.02153 0.02427 0.03604 0.03755 0.04237 0.04592 0.04833 0.04981 0.05267 0.05513 0.05538 0.05561 0.05715 0.05856 0.05990 0.07892 0.08226 0.09635 0.11356 0.12116 0.13208 0.13572 0.15648 0.15664 0.15999 0.16000 0.16000 0.16003 0.16007 0.16024 0.16046 0.16064 0.18539 0.19791 0.21686 0.21966 0.22032 0.22202 0.23001 0.24514 0.24870 0.25036 0.25067 0.25658 0.26414 0.28113 0.29152 0.30062 0.30236 0.31400 0.32029 0.32309 0.32360 0.32416 0.32534 0.32726 0.32746 0.33275 0.33580 0.33886 0.34017 0.34086 0.34126 0.34202 0.34403 0.34729 0.34758 0.35102 0.35377 0.36914 0.37856 0.41485 0.41851 0.44942 0.45694 0.45951 0.47433 0.50304 0.51161 0.96255 RFO step: Lambda=-2.96428871D-08. 1 2 3 0.00166717 0.00000197 0.00000000 0.00000113 0.00000003 0.00000003 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 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.43543 2.83814 2.64680 2.77647 2.63351 2.37181 2.89789 2.88821 2.09290 2.09820 2.09013 2.91786 2.86875 2.09764 2.08785 2.08367 2.08845 2.08094 2.91538 2.09188 2.08880 2.68482 2.68145 2.08800 2.09118 2.09048 2.65368 2.67020 2.06680 2.67518 2.06760 2.66656 2.06959 2.06790 2.03592 2.05658 1.92404 1.84883 1.87218 1.99438 1.86441 1.95708 1.88735 1.91520 1.93160 1.90305 1.92391 1.90253 1.97416 1.91318 1.94956 1.87412 1.89649 1.85077 1.92351 1.92115 1.92505 1.89455 1.90792 1.89107 1.95131 1.90727 1.90358 1.91730 1.92703 1.85474 2.14492 1.93029 2.20786 2.04072 2.17670 2.06577 1.93778 1.94006 1.94286 1.88000 1.88047 1.87991 2.08115 2.08174 2.12029 2.09974 2.09765 2.08580 2.08911 2.08389 2.11018 2.10511 2.08129 2.09679 2.08634 2.08980 2.10704 1.36414 -2.75288 -0.65963 -0.03572 3.09042 -3.12815 1.08114 -1.01922 -3.12361 0.01781 1.25762 -2.94397 -0.85609 -0.82198 1.25961 -2.93569 -2.99694 -0.91535 1.17254 1.02886 3.11799 -1.07940 -3.13277 -1.04364 1.04215 -1.00796 1.08117 -3.11622 3.06508 -1.09176 0.92898 0.97428 3.10064 -1.16181 -1.07180 1.05455 3.07529 2.72290 -0.43484 -1.44725 1.67821 0.54745 -2.61028 3.13422 -1.05649 1.03928 1.01365 3.10612 -1.08129 -1.02633 1.06614 -3.12127 0.00617 -3.13785 -3.13527 0.00390 3.13812 0.00000 -0.00364 3.14142 3.13764 -0.00336 -0.00152 3.14066 0.00107 -3.13946 3.13922 -0.00131 -0.00115 3.14107 3.13984 -0.00113 0.00137 -3.14085 -3.14129 -0.00033 -0.00002 0.00004 0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 0.00011 0.00003 0.00011 0.00009 -0.00015 0.00010 0.00000 -0.00002 0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00004 0.00006 -0.00003 0.00005 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00013 0.00004 -0.00003 0.00005 0.00013 -0.00007 -0.00005 -0.00001 0.00012 -0.00006 0.00002 -0.00002 -0.00002 -0.00007 0.00001 -0.00004 0.00004 0.00009 -0.00008 -0.00002 0.00005 0.00003 0.00011 -0.00008 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00033 0.00034 0.00026 0.00028 0.00012 -0.00131 -0.00119 -0.00124 0.00151 0.00165 0.00029 0.00021 0.00017 0.00030 0.00022 0.00017 0.00027 0.00019 0.00014 0.00017 0.00014 0.00006 0.00007 0.00004 -0.00005 0.00021 0.00019 0.00010 0.00004 0.00003 0.00005 0.00015 0.00014 0.00016 0.00008 0.00007 0.00009 -0.00123 -0.00140 -0.00136 -0.00153 -0.00126 -0.00143 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00009 0.00012 -0.00004 -0.00001 -0.00014 0.00001 0.00000 0.00014 0.00005 0.00004 0.00002 0.00002 0.00000 0.00003 -0.00014 -0.00011 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00010 0.00012 0.00003 0.00002 0.00007 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00006 -0.00008 0.00005 -0.00008 -0.00001 0.00012 -0.00006 -0.00002 -0.00006 -0.00009 0.00001 0.00001 0.00006 0.00008 -0.00006 -0.00004 0.00003 -0.00002 0.00001 0.00008 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00009 0.00005 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00023 0.00025 0.00016 -0.00019 -0.00010 -0.00061 -0.00073 -0.00065 0.00007 0.00023 -0.00024 -0.00024 -0.00022 -0.00021 -0.00022 -0.00020 -0.00019 -0.00019 -0.00017 -0.00067 -0.00075 -0.00066 -0.00069 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2.91795 2.86870 2.09765 2.08780 2.08363 2.08851 2.08091 2.91540 2.09187 2.08880 2.68485 2.68143 2.08799 2.09116 2.09046 2.65371 2.67022 2.06679 2.67520 2.06759 2.66654 2.06958 2.06790 2.03594 2.05655 1.92389 1.84885 1.87218 1.99447 1.86460 1.95693 1.88734 1.91511 1.93171 1.90311 1.92387 1.90250 1.97408 1.91302 1.94957 1.87409 1.89659 1.85094 1.92337 1.92109 1.92513 1.89455 1.90804 1.89106 1.95130 1.90728 1.90355 1.91727 1.92702 1.85482 2.14492 1.93033 2.20782 2.04067 2.17670 2.06582 1.93780 1.94003 1.94284 1.88001 1.88048 1.87992 2.08120 2.08177 2.12021 2.09974 2.09768 2.08576 2.08915 2.08390 2.11014 2.10509 2.08128 2.09682 2.08635 2.08976 2.10707 1.36469 -2.75230 -0.65921 -0.03563 3.09044 -3.13007 1.07922 -1.02111 -3.12203 0.01969 1.25768 -2.94400 -0.85614 -0.82189 1.25962 -2.93571 -2.99686 -0.91535 1.17250 1.02836 3.11738 -1.08000 -3.13339 -1.04438 1.04143 -1.00839 1.08063 -3.11675 3.06492 -1.09195 0.92886 0.97433 3.10064 -1.16173 -1.07187 1.05445 3.07526 2.71979 -0.43802 -1.45062 1.67475 0.54431 -2.61351 3.13421 -1.05650 1.03925 1.01365 3.10613 -1.08130 -1.02640 1.06608 -3.12135 0.00641 -3.13758 -3.13530 0.00389 3.13786 -0.00017 -0.00360 3.14156 3.13763 -0.00329 -0.00156 3.14070 0.00105 -3.13948 3.13910 -0.00142 -0.00110 3.14115 3.13982 -0.00111 0.00135 -3.14091 -3.14132 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.007854 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 13 5 10 6 11 10 6 8 18 19 20 9 10 21 22 23 24 25 12 26 27 13 14 28 29 30 15 16 31 17 32 17 33 34 1.818 1.5019 1.4006 1.4692 1.3936 1.2551 1.5335 1.5284 1.1075 1.1103 1.106 1.5441 1.5181 1.11 1.1048 1.1026 1.1052 1.1012 1.5428 1.107 1.1053 1.4207 1.419 1.1049 1.1066 1.1062 1.4043 1.413 1.0937 1.4156 1.0941 1.4111 1.0952 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 5 6 2 2 2 6 6 8 3 3 3 5 5 19 9 9 9 10 10 21 5 5 5 23 23 24 7 7 7 12 12 26 2 2 4 3 3 13 9 9 9 28 28 29 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 6 8 18 8 18 18 5 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 4 7 7 13 14 14 28 29 30 29 30 30 11 15 15 16 31 31 17 32 32 17 33 33 16 34 34 116.6496 117.8335 110.2394 105.9302 107.268 114.2696 106.823 112.1324 108.137 109.7329 110.6723 109.0368 110.2318 109.007 113.111 109.6174 111.7015 107.379 108.661 106.0416 110.2087 110.0739 110.2974 108.5495 109.316 108.3501 111.8017 109.2786 109.067 109.8532 110.4106 106.2689 122.8947 110.5975 126.5011 116.9244 124.7155 118.3601 111.0266 111.157 111.3176 107.716 107.743 107.7111 119.2411 119.275 121.4837 120.3061 120.1863 119.5073 119.6974 119.3982 120.9044 120.6138 119.2489 120.1373 119.5385 119.737 120.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 11 6 6 2 2 2 8 8 8 18 18 18 2 2 2 6 6 6 18 18 18 10 10 10 21 21 21 22 22 22 9 9 21 21 22 22 7 7 7 26 26 26 27 27 27 3 3 14 14 3 3 13 13 1 1 11 11 11 11 31 31 13 13 32 32 14 14 33 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 18 4 7 5 19 20 13 14 3 19 20 3 19 20 3 19 20 23 24 25 23 24 25 23 24 25 12 26 27 12 26 27 12 26 27 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 78.1594 -157.7284 -37.7937 -2.0467 177.068 -179.2298 61.9449 -58.3968 -178.9698 1.0206 72.0565 -168.6772 -49.0502 -47.0957 72.1706 -168.2025 -171.7118 -52.4455 67.1815 58.9494 178.6478 -61.8449 -179.4947 -59.7963 59.711 -57.7519 61.9464 -178.5462 175.6159 -62.5532 53.2265 55.8224 177.6533 -66.567 -61.4094 60.4215 176.2012 156.0105 -24.9143 -82.9211 96.1541 31.3667 -149.5581 179.5776 -60.5325 59.5463 58.0778 177.9677 -61.9535 -58.8045 61.0855 -178.8357 0.3535 -179.7855 -179.6376 0.2234 179.801 -0.0003 -0.2087 179.9901 179.7738 -0.1922 -0.0871 179.9468 0.0614 -179.8777 179.864 -0.0751 -0.0661 179.9698 179.8994 -0.0647 0.0786 -179.9576 -179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.162178 0.000000 2.800664 3.109685 0.000000 6.846504 2.254900 4.284448 0.000000 4.734524 1.470990 2.382484 2.719544 0.000000 4.245872 2.458142 1.458987 3.039634 1.537609 0.000000 6.947050 2.337247 5.087683 2.461632 3.729115 4.399037 0.000000 4.122683 2.340792 2.621566 4.149116 1.515313 2.563823 4.621614 0.000000 7.980024 3.655077 6.035819 2.925142 4.914540 5.269564 1.533825 5.994533 0.000000 6.290498 1.376693 4.030903 1.210413 2.449045 3.082715 1.499816 3.636081 2.503911 0.000000 2.704581 4.283730 1.370210 5.145023 3.675360 2.425164 5.982046 3.974554 6.705717 5.005466 0.000000 8.937041 4.838485 7.288788 4.408535 6.214374 6.664453 2.526062 7.121016 1.524345 3.854841 7.937694 0.000000 1.714992 5.193880 2.324256 6.379190 4.683340 3.677007 6.868352 4.591608 7.656350 6.066323 1.415111 8.748837 0.000000 4.009512 4.972501 2.473948 5.241265 4.384769 2.892533 6.400662 5.026810 6.848224 5.372564 1.399756 8.145384 2.442077 0.000000 2.701258 6.469121 3.619499 7.468131 5.996741 4.853162 7.974549 5.977518 8.604985 7.225891 2.433020 9.656362 1.390711 2.823085 0.000000 4.502854 6.293768 3.710313 6.529604 5.767546 4.289617 7.578574 6.315610 7.899394 6.658127 2.409159 9.117230 2.788018 1.400066 2.425941 0.000000 3.998486 6.939499 4.155849 7.529769 6.450839 5.095676 8.288682 6.718898 8.711756 7.479986 2.792837 9.823521 2.411817 2.434132 1.402088 1.396384 0.000000 5.761624 2.087638 3.318863 2.520200 1.115455 2.180619 3.995430 2.204917 5.089521 2.612679 4.534048 6.434639 5.639272 5.047211 6.915956 6.446066 7.258370 0.000000 4.746429 3.387507 2.082347 3.571039 2.199133 1.104038 5.312068 3.095874 6.104632 3.895575 2.753668 7.556777 4.036529 2.940137 5.096949 4.283207 5.193163 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97437 1.00969 1.08956 0.91804 1.80134 1.80121 1.78643 0.22686 0.22761 0.22814 0.91180 0.90217 0.72183 0.88953 0.93492 0.59212 1.13236 0.85927 0.94898 0.89464 1.23636 0.99877 1.20397 0.45262 0.15950 0.36684 1.13228 0.85935 0.94254 0.90198 0.98452 1.29444 1.17567 0.16512 0.45450 0.35265 1.13243 0.85924 0.97169 0.83523 1.04168 1.28757 1.08766 0.37568 0.41926 0.20657 1.17445 0.81399 0.74769 0.56989 0.92050 0.71092 0.91642 0.10350 -0.00147 0.06723 1.17439 0.81409 0.74896 0.63088 0.79576 0.97159 0.83106 0.03519 0.21014 0.09925 1.17422 0.81418 0.72505 0.64713 0.92957 0.86056 0.90495 0.21328 0.06961 0.15939 1.17418 0.81427 0.72560 0.69773 0.95335 0.90831 0.87458 0.22397 0.19344 0.16014 1.17427 0.81434 0.72421 0.59945 0.92319 0.84898 0.89346 0.20034 0.04263 0.12988 1.17458 0.81389 0.80978 0.22015 0.72903 0.88204 0.86001 0.16024 0.04433 0.07652 1.17437 0.81396 0.77732 0.20773 0.78357 0.84013 0.94424 -0.07691 0.15353 -0.15287 1.17422 0.81436 0.72609 0.67539 0.92002 0.89065 0.91116 0.21778 0.16045 0.20292 1.17429 0.81392 0.74260 0.68108 0.94715 0.86448 0.81036 0.10798 0.24560 -0.00211 1.17428 0.81416 0.74869 0.50053 0.93645 0.81610 0.90600 0.05220 0.27010 0.12849 1.17437 0.81407 0.75468 0.49933 0.91184 0.78345 0.93204 0.01578 0.22033 0.09996 1.17438 0.81412 0.75405 0.52398 0.91525 0.77336 0.93208 -0.00489 0.22999 0.11854 1.17435 0.81418 0.75298 0.51522 0.94343 0.78865 0.89893 0.14665 0.22697 -0.01710 0.50992 0.26096 0.51435 0.26351 0.51231 0.23031 0.50423 0.25990 0.50443 0.24776 0.51118 0.26118 0.51169 0.27700 0.50243 0.22512 0.51275 0.27894 0.51017 0.26512 0.51419 0.26026 0.51444 0.27338 0.51465 0.27109 0.51869 0.22096 0.51411 0.23280 0.51786 0.25176 0.51834 0.24672 0.0429 0.6313 0.8415 1.0529 -98.4792 -105.2187 -110.9217 0.2038 -7.3034 -4.7657 6.3940 -0.3455 -6.0485 0.2038 -7.3034 -4.7657 48.8468 127.2381 41.9904 60.8980 24.4803 4.4829 13.4042 29.0838 14.5882 -6.9256 -4089.9366 -3319.9827 -1051.1203 -1120.8119 -117.7372 -1293.9521 -216.0449 -126.3550 -246.2163 -1292.7897 -924.7142 -738.0606 -74.4688 -8.0241 -436.9229 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 0 0 0 239.5902999999999 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126910 0.000000 2.959872 3.004184 0.000000 6.895393 2.333776 4.290959 0.000000 4.996002 1.501880 2.431668 2.771295 0.000000 4.420342 2.490132 1.469243 3.183328 1.533496 0.000000 6.723402 2.400491 4.968447 2.479232 3.799286 4.495082 0.000000 4.709604 2.419013 2.846322 4.202264 1.528377 2.571821 4.765899 0.000000 7.714598 3.739800 5.935584 2.945653 4.995843 5.405343 1.544065 6.149478 0.000000 6.195459 1.400629 3.930784 1.255106 2.470719 3.158633 1.518076 3.692234 2.555152 0.000000 2.801221 4.274467 1.393594 5.223547 3.738966 2.452096 5.973098 4.181228 6.720168 5.004722 0.000000 8.594652 4.935491 7.185797 4.445572 6.317487 6.811727 2.556095 7.310578 1.542750 3.917829 7.954756 0.000000 1.817954 5.183580 2.398690 6.422333 4.822532 3.741412 6.779588 4.966677 7.551016 6.022349 1.420745 8.625787 0.000000 4.115102 5.046749 2.491565 5.401120 4.400943 2.890830 6.563509 5.110524 7.074392 5.493908 1.418964 8.399978 2.438690 0.000000 2.788131 6.501994 3.702858 7.533840 6.131787 4.915931 7.948620 6.332542 8.563787 7.227368 2.464630 9.607280 1.404269 2.828623 0.000000 4.624967 6.396083 3.762269 6.686038 5.808007 4.303370 7.767973 6.448856 8.148647 6.795575 2.456336 9.407620 2.807034 1.413008 2.442307 0.000000 4.110286 7.028047 4.238741 7.651562 6.551348 5.145447 8.394699 6.976526 8.837907 7.567932 2.847657 9.972367 2.438393 2.453262 1.415646 1.411082 0.000000 6.068264 2.114176 3.368280 2.457196 1.107516 2.135713 4.016559 2.199539 5.086496 2.576666 4.559641 6.467383 5.759919 4.969971 7.008742 6.377461 7.276562 0.000000 4.934221 3.438189 2.119688 3.849231 2.166833 1.110321 5.481331 2.918444 6.349239 4.058498 2.761072 7.801070 4.080922 2.877123 5.121048 4.223097 5.181883 2.404284 0.000000 4.972846 2.660400 2.128233 2.614775 2.179002 1.106047 4.127935 3.510290 4.758097 2.827080 2.748638 6.220467 4.088287 2.825990 5.116588 4.175743 5.154879 2.519835 1.804460 0.000000 7.401738 2.825876 5.693374 3.018214 4.178659 5.158231 1.110024 4.938913 2.183384 2.131515 6.818128 2.767852 7.616183 7.473089 8.848832 8.729661 9.355579 4.264439 6.079603 4.931459 0.000000 6.001637 2.461929 4.693702 3.284729 3.946995 4.556645 1.104841 4.702295 2.205999 2.144424 5.655591 2.841962 6.257821 6.419397 7.423171 7.562762 8.014411 4.437646 5.625657 4.307032 1.769356 0.000000 5.536832 2.646535 3.876587 4.420455 2.171644 3.516749 4.719691 1.102633 6.184390 3.823408 5.239929 7.225612 5.977714 6.176563 7.362014 7.528191 8.050113 2.530427 3.885762 4.331513 4.639979 4.713868 0.000000 5.017856 3.397443 3.158687 4.862068 2.171824 2.830775 5.765982 1.105158 7.089004 4.568386 4.317659 8.318885 5.124295 5.114678 6.406913 6.401582 6.965057 2.556120 2.744357 3.872422 5.948428 5.761723 1.792343 0.000000 3.748883 2.671924 2.514547 4.762085 2.171681 2.831898 4.930466 1.101184 6.330221 4.060551 3.786547 7.389216 4.295711 4.942338 5.683066 6.189098 6.506835 3.107323 3.333649 3.774712 5.192419 4.617095 1.797684 1.788924 0.000000 7.305992 3.924949 5.582190 3.082438 5.065793 5.155119 2.176736 6.309956 1.106974 2.823735 6.165812 2.182988 6.967263 6.406367 7.860240 7.368511 8.044590 5.256528 6.101849 4.374774 3.094651 2.541686 6.530980 7.201156 6.404461 0.000000 8.450933 4.105543 6.375598 2.698514 5.170842 5.608538 2.172788 6.422292 1.105345 2.747640 7.176624 2.188899 8.150956 7.381587 9.160987 8.485628 9.315415 5.023520 6.429339 4.901257 2.550369 3.104588 6.420934 7.276723 6.774785 1.769956 0.000000 9.387199 5.860415 7.949456 5.065674 7.176660 7.540964 3.519870 8.265795 2.196401 4.741508 8.604451 1.104924 9.288832 8.915362 10.173393 9.835599 10.431139 7.270568 8.496755 6.835037 3.790914 3.851789 8.230616 9.242289 8.363655 2.524284 2.536577 0.000000 9.180979 5.191005 7.736625 4.773120 6.579978 7.288974 2.827188 7.460329 2.199319 4.217758 8.635871 1.106604 9.332651 9.147226 10.396451 10.233650 10.817673 6.642480 8.250497 6.796253 2.582250 3.215951 7.211717 8.478100 7.609059 3.109717 2.553877 1.785937 0.000000 8.117548 5.036653 7.080597 4.997038 6.486065 6.933688 2.821675 7.349905 2.201067 4.259938 7.799422 1.106235 8.299606 8.366096 9.251743 9.314028 9.728129 6.812304 7.986649 6.416401 3.116003 2.659291 7.297098 8.400008 7.264456 2.554098 3.114593 1.785946 1.786940 0.000000 4.984895 4.836952 2.769786 4.784928 4.090317 2.571178 6.303748 5.015164 6.741356 5.105757 2.184103 8.159573 3.436601 1.093704 3.922251 2.171432 3.438467 4.435136 2.386252 2.302095 7.185112 6.345789 6.034635 4.983663 5.081657 6.115181 6.892518 8.637420 8.870579 8.269658 0.000000 2.900156 7.272232 4.561203 8.460627 6.984258 5.871124 8.663287 7.042861 9.299197 8.055282 3.447726 10.237508 2.162752 3.922617 1.094127 3.440923 2.189113 7.918133 6.113307 6.117879 9.541637 8.035589 8.028539 7.135241 6.279741 8.600844 9.972093 10.812340 11.026650 9.783784 5.016288 0.000000 5.720131 7.111872 4.654632 7.086873 6.481759 4.949181 8.374317 7.237811 8.616039 7.363855 3.442781 9.908362 3.902190 2.169848 3.437541 1.095180 2.177698 6.911828 4.744019 4.682774 9.352610 8.271916 8.308215 7.135972 7.089621 7.792894 8.850924 10.246378 10.759272 9.894854 2.486807 4.352479 0.000000 4.964882 8.103479 5.332642 8.654349 7.639647 6.218253 9.388963 8.060331 9.751339 8.601176 3.941931 10.846896 3.428316 3.447644 2.176765 2.183218 1.094286 8.345113 6.211104 6.181772 10.373392 8.995591 9.135921 8.019256 7.576199 8.904778 10.230513 11.246508 11.731962 10.579320 4.344396 2.520411 2.520034 0.000000 0.5743083 0.1813587 0.1762021 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= 202 202 202 204 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8546 LenP2D= 26816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1189.88052825829 -1189.91053887830 -0.030010620007 -1190.15603751511 -0.245498636810 -1189.17263109765 0.983406417454 -1190.15545607946 -0.982824981812 -1190.26865838923 -0.113202309763 -1190.26988228929 -0.001223900064 -1190.27010598276 -0.000223693472 -1190.27017459591 -0.000068613151 -1190.27017915580 -0.000004559884 -1190.27030189986 -0.000122744063 -1190.27030215046 -0.000000250597 -1190.27030218938 -0.000000038922 -1190.27030239310 -0.000000203724 -1190.27030241787 -0.000000024762 -1190.27030242044 -0.000000002572 -1190.27030242043 0.000000000004 -1190.27030242044 -0.000000000006 -1190.27030242049 -0.000000000045 -1190.27030242 19 1.186295339761e+03 -5.406361309384e+03 1.725305496678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68901720e-02 2.48386225e-01 3.31075014e-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 30 31 32 33 34 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015808416 -0.011276329 -0.043610572 -0.003943695 0.000968933 -0.022423003 0.008327514 0.003581464 0.001749537 0.007270030 -0.001530230 0.068836903 0.007859936 -0.001620809 0.008076814 0.000553378 -0.004040827 -0.003866063 0.000391100 0.010364645 -0.003757022 -0.004876612 -0.007909215 -0.010403652 0.001572476 0.000188571 0.006945460 -0.003472661 0.002693158 -0.054587743 -0.002826244 -0.003157247 -0.009018981 -0.000699167 0.006635367 0.001106468 -0.014997894 0.008094823 0.031798490 0.002245020 0.001152179 0.003422586 -0.007142298 -0.001492774 -0.004363462 -0.004659255 0.002870723 0.010957961 -0.010108765 0.000137130 0.001782631 -0.005359715 -0.001170204 -0.001914808 0.002898763 0.000147231 0.004152247 0.002959534 -0.001320042 0.002126680 -0.001020334 -0.000007694 0.002691052 0.001851964 -0.002767347 0.005134070 0.006101303 0.000982165 0.001976952 0.000492126 -0.005458406 0.002038842 0.002510100 0.000463777 0.003800433 0.000569791 -0.000528121 -0.001107988 -0.001172086 -0.000412923 -0.002662374 -0.000800162 0.004699503 0.002903468 0.006437524 -0.001017123 -0.001631526 -0.003804730 -0.000071721 -0.005323159 0.003915557 0.000754703 0.003741556 -0.000994571 -0.000668498 -0.002240858 -0.001234981 0.000744326 0.002953496 -0.004651362 -0.000029189 0.000715565 0.068836903 0.011467465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.28716818036 -1190.28717520185 -0.000007021488 -1190.28717518734 0.000000014510 -1190.28717523528 -0.000000047948 -1190.28717524052 -0.000000005238 -1190.28717524260 -0.000000002082 -1190.28717524266 -0.000000000057 -1190.28717524267 -0.000000000013 -1190.28717524 8 1.185405494880e+03 -5.360458759028e+03 1.702939411255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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1.758279 1.804583 5.882271 5.916343 5.917851 8.831318 22.257359 22.388468 22.476157 22.516814 22.544814 22.562039 22.601066 22.627804 22.632574 22.632958 22.656938 22.659508 22.762078 41.516532 41.545439 41.560077 217.734062 137.016917 29.115377 29.115583 29.117073 15.957231 15.956258 15.959200 15.957634 15.955511 15.955083 15.954986 15.955848 15.956096 15.955886 15.958946 15.955876 15.957734 21.398343 20.478994 20.497690 20.498183 2.463993 2.532250 2.807057 1.927657 2.258349 1.576648 1.463458 1.709960 1.981846 1.535203 1.545629 1.571870 1.584317 1.689452 1.440501 1.521980 1.516815 1.322410 1.367830 1.442474 1.459093 1.213160 1.245534 1.657751 1.688114 1.641415 1.253893 1.248990 1.306795 1.229495 1.331168 1.568470 1.242987 1.524501 1.479619 1.391531 1.966726 1.256486 1.690827 1.553445 1.485556 1.830563 2.398241 2.367759 2.353975 1.570851 1.811654 1.536527 2.193161 1.632257 2.635522 2.265901 2.133370 1.422014 1.092861 1.829061 1.324075 1.187872 1.444240 1.222874 1.162718 1.196238 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10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97466 1.01016 1.08994 0.92437 1.80189 1.80245 1.78309 0.22726 0.22788 0.22889 0.91362 0.91362 0.67278 0.93107 0.97825 0.59018 1.13244 0.85921 0.95322 0.91090 1.23675 0.98526 1.18375 0.45538 0.17486 0.36732 1.13231 0.85935 0.94385 0.90898 0.96994 1.30934 1.15681 0.17251 0.46034 0.34025 1.13253 0.85917 0.97460 0.85806 1.03485 1.29211 1.05178 0.39033 0.44106 0.21920 1.17447 0.81397 0.74441 0.58821 0.91627 0.71161 0.90893 0.09203 0.01033 0.07517 1.17439 0.81410 0.74657 0.62844 0.79546 0.97885 0.82136 0.02986 0.20832 0.10557 1.17424 0.81418 0.72611 0.65220 0.93025 0.85122 0.90523 0.20724 0.06738 0.16197 1.17420 0.81432 0.72492 0.70279 0.94391 0.88949 0.89261 0.22637 0.16630 0.17012 1.17429 0.81434 0.72493 0.60403 0.92629 0.83824 0.89263 0.19936 0.04490 0.13038 1.17470 0.81392 0.81044 0.25344 0.70962 0.86412 0.84596 0.16554 0.04480 0.06315 1.17441 0.81400 0.77535 0.24507 0.77940 0.82625 0.93991 -0.08219 0.18704 -0.16866 1.17426 0.81438 0.72475 0.68589 0.91395 0.88380 0.90449 0.21646 0.16277 0.20110 1.17443 0.81394 0.73838 0.72697 0.93477 0.85790 0.75931 0.07902 0.26177 -0.02429 1.17432 0.81417 0.74891 0.51680 0.93220 0.80218 0.90264 0.05060 0.28344 0.10739 1.17440 0.81410 0.75575 0.51335 0.90649 0.76750 0.93841 0.02561 0.23254 0.08012 1.17441 0.81413 0.75414 0.53471 0.90710 0.75637 0.94105 -0.00437 0.24101 0.11441 1.17439 0.81420 0.75318 0.52723 0.93846 0.77528 0.89910 0.14175 0.24965 -0.02981 0.51080 0.25792 0.51138 0.27409 0.51133 0.22415 0.50521 0.26142 0.50751 0.24604 0.50923 0.26268 0.50797 0.28687 0.50514 0.22719 0.51318 0.27743 0.51173 0.26185 0.51082 0.26621 0.51054 0.28148 0.51079 0.27726 0.51596 0.22728 0.51145 0.23389 0.51527 0.25512 0.51479 0.25111 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 30 31 32 33 34 Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.037976 -0.259103 -0.253678 -0.253695 -0.035421 -0.302927 -0.490033 -0.705044 -0.349383 0.254306 0.509410 -0.681853 -0.322216 -0.332646 -0.208266 -0.232973 -0.243412 0.231278 0.214531 0.264523 0.233362 0.246453 0.228091 0.205159 0.267662 0.209394 0.226427 0.222965 0.207986 0.211951 0.256759 0.254662 0.229607 0.234100 0.00000 4.13676418e-02 -9.04900042e-02 5.40540705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1051 -0.2300 1.3739 1.3970 -97.3712 -103.2710 -111.9454 0.3276 -8.8481 -6.9212 6.8247 0.9248 -7.7495 0.3276 -8.8481 -6.9212 51.3868 95.6921 59.4481 66.0909 9.7127 11.5212 17.4642 15.8796 21.0940 -1.3523 -4231.9268 -3176.5505 -1145.2266 -1066.8561 -162.5030 -1254.8310 -117.6695 -168.7093 -164.9101 -1308.9030 -975.5144 -732.0131 -70.6489 -34.0044 -412.6822 0 -1190.2871752 9.353E-9 1.475E-5 5.0739773,0.6875948,-5.7615721,0.243563,-6.5783533,-5.1457636 C01 [X(C13H17Cl1O3)] 0.0413676 -0.09049 0.5405407 @ -0.000015977 0.000000147 0.000025102 -0.000020252 0.000026097 -0.000012361 0.000029781 -0.000005768 -0.000013698 0.000017860 0.000003389 -0.000020063 -0.000027820 -0.000043216 0.000029071 0.000032269 0.000047176 -0.000027570 -0.000010957 -0.000035732 -0.000018585 -0.000008439 -0.000001613 -0.000018021 -0.000009301 0.000006764 -0.000001176 0.000006923 0.000028318 0.000011283 -0.000040308 -0.000009957 0.000030808 -0.000000594 0.000006794 -0.000006834 0.000014684 -0.000001388 -0.000023500 0.000020624 -0.000001085 0.000006154 -0.000009269 0.000001476 -0.000000457 -0.000007471 0.000000233 0.000002066 0.000008909 -0.000000131 0.000028135 0.000003004 -0.000004800 -0.000006215 -0.000001652 -0.000018135 -0.000001826 0.000013799 -0.000002247 0.000001707 0.000002601 0.000010939 0.000002554 0.000004449 0.000000772 -0.000004189 -0.000013496 0.000002960 -0.000009976 0.000011925 -0.000008438 0.000002969 -0.000003978 0.000004752 -0.000004267 0.000001302 0.000001490 -0.000003885 0.000005237 0.000000710 -0.000005013 0.000000044 -0.000001000 -0.000007671 -0.000008187 0.000000951 -0.000005339 -0.000003337 -0.000000048 0.000001192 -0.000000305 -0.000002095 0.000003669 -0.000002902 -0.000000897 0.000019480 0.000007476 -0.000002720 0.000010491 0.000003360 -0.000003697 0.000015966 239.5902999999999 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228702 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.5902999999999 0 1 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5397.inp" -scrdir="/scratch/" chk=000228702-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 000228702 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000053 0.108679 0.029541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.8266997760 212 488 212 68 68 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 34 34 34 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 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126910 0.000000 2.959872 3.004183 0.000000 6.895393 2.333776 4.290959 0.000000 4.996002 1.501880 2.431667 2.771295 0.000000 4.420342 2.490133 1.469242 3.183328 1.533496 0.000000 6.723402 2.400491 4.968447 2.479232 3.799286 4.495082 0.000000 4.709604 2.419014 2.846322 4.202264 1.528377 2.571820 4.765899 0.000000 7.714598 3.739800 5.935584 2.945653 4.995844 5.405343 1.544066 6.149479 0.000000 6.195459 1.400628 3.930783 1.255106 2.470718 3.158633 1.518076 3.692234 2.555153 0.000000 2.801221 4.274467 1.393595 5.223547 3.738966 2.452096 5.973098 4.181228 6.720168 5.004722 0.000000 8.594652 4.935491 7.185797 4.445572 6.317487 6.811728 2.556096 7.310578 1.542751 3.917830 7.954757 0.000000 1.817954 5.183580 2.398690 6.422332 4.822531 3.741411 6.779587 4.966676 7.551016 6.022348 1.420744 8.625786 0.000000 4.115101 5.046748 2.491565 5.401119 4.400942 2.890830 6.563509 5.110523 7.074392 5.493907 1.418964 8.399978 2.438689 0.000000 2.788130 6.501994 3.702858 7.533840 6.131787 4.915930 7.948619 6.332541 8.563787 7.227367 2.464630 9.607279 1.404269 2.828623 0.000000 4.624967 6.396083 3.762270 6.686039 5.808008 4.303370 7.767974 6.448856 8.148648 6.795575 2.456336 9.407621 2.807034 1.413009 2.442307 0.000000 4.110285 7.028047 4.238741 7.651562 6.551348 5.145446 8.394699 6.976526 8.837907 7.567932 2.847657 9.972367 2.438393 2.453262 1.415646 1.411082 0.000000 6.068264 2.114177 3.368280 2.457196 1.107516 2.135714 4.016559 2.199539 5.086497 2.576667 4.559641 6.467384 5.759919 4.969971 7.008741 6.377462 7.276562 0.000000 4.934221 3.438189 2.119689 3.849231 2.166833 1.110321 5.481331 2.918443 6.349239 4.058498 2.761072 7.801070 4.080922 2.877123 5.121048 4.223098 5.181883 2.404284 0.000000 4.972846 2.660400 2.128234 2.614775 2.179002 1.106047 4.127934 3.510290 4.758097 2.827080 2.748638 6.220467 4.088287 2.825990 5.116588 4.175743 5.154879 2.519836 1.804460 0.000000 7.401739 2.825875 5.693373 3.018213 4.178658 5.158231 1.110024 4.938914 2.183384 2.131515 6.818128 2.767853 7.616182 7.473089 8.848832 8.729661 9.355579 4.264439 6.079603 4.931459 0.000000 6.001637 2.461928 4.693701 3.284729 3.946994 4.556645 1.104842 4.702296 2.206000 2.144424 5.655591 2.841963 6.257821 6.419397 7.423171 7.562763 8.014410 4.437646 5.625657 4.307032 1.769357 0.000000 5.536833 2.646535 3.876587 4.420456 2.171645 3.516750 4.719691 1.102634 6.184391 3.823408 5.239929 7.225613 5.977714 6.176563 7.362014 7.528192 8.050113 2.530427 3.885762 4.331514 4.639979 4.713868 0.000000 5.017856 3.397444 3.158687 4.862068 2.171824 2.830775 5.765983 1.105158 7.089005 4.568386 4.317659 8.318885 5.124295 5.114678 6.406913 6.401582 6.965056 2.556120 2.744356 3.872422 5.948428 5.761723 1.792343 0.000000 3.748883 2.671925 2.514547 4.762085 2.171681 2.831899 4.930465 1.101184 6.330221 4.060551 3.786547 7.389216 4.295711 4.942337 5.683065 6.189098 6.506835 3.107323 3.333649 3.774713 5.192419 4.617095 1.797684 1.788924 0.000000 7.305992 3.924949 5.582190 3.082438 5.065793 5.155120 2.176736 6.309956 1.106974 2.823735 6.165812 2.182988 6.967263 6.406367 7.860240 7.368512 8.044590 5.256529 6.101849 4.374774 3.094652 2.541687 6.530980 7.201157 6.404462 0.000000 8.450933 4.105542 6.375598 2.698515 5.170842 5.608538 2.172788 6.422292 1.105344 2.747641 7.176624 2.188899 8.150956 7.381586 9.160987 8.485629 9.315415 5.023520 6.429339 4.901257 2.550369 3.104589 6.420935 7.276723 6.774785 1.769956 0.000000 9.387199 5.860414 7.949456 5.065674 7.176659 7.540964 3.519870 8.265795 2.196401 4.741508 8.604451 1.104924 9.288831 8.915362 10.173393 9.835599 10.431139 7.270568 8.496755 6.835037 3.790914 3.851789 8.230616 9.242289 8.363655 2.524284 2.536576 0.000000 9.180979 5.191004 7.736625 4.773120 6.579978 7.288974 2.827187 7.460329 2.199319 4.217758 8.635871 1.106604 9.332650 9.147226 10.396451 10.233650 10.817673 6.642481 8.250497 6.796252 2.582250 3.215951 7.211717 8.478100 7.609059 3.109717 2.553877 1.785937 0.000000 8.117548 5.036652 7.080596 4.997037 6.486065 6.933688 2.821675 7.349905 2.201067 4.259938 7.799422 1.106234 8.299606 8.366096 9.251743 9.314029 9.728129 6.812304 7.986649 6.416401 3.116003 2.659291 7.297099 8.400009 7.264456 2.554098 3.114593 1.785946 1.786939 0.000000 4.984895 4.836952 2.769787 4.784928 4.090317 2.571178 6.303748 5.015163 6.741356 5.105757 2.184103 8.159573 3.436600 1.093704 3.922250 2.171432 3.438466 4.435136 2.386253 2.302096 7.185111 6.345788 6.034636 4.983664 5.081657 6.115181 6.892518 8.637420 8.870578 8.269658 0.000000 2.900156 7.272232 4.561204 8.460628 6.984258 5.871124 8.663287 7.042861 9.299197 8.055282 3.447726 10.237508 2.162753 3.922617 1.094127 3.440923 2.189113 7.918133 6.113308 6.117879 9.541637 8.035589 8.028540 7.135241 6.279741 8.600845 9.972093 10.812341 11.026650 9.783784 5.016287 0.000000 5.720130 7.111872 4.654633 7.086873 6.481759 4.949180 8.374317 7.237811 8.616039 7.363854 3.442780 9.908362 3.902190 2.169848 3.437540 1.095179 2.177698 6.911828 4.744020 4.682774 9.352610 8.271916 8.308215 7.135972 7.089621 7.792894 8.850924 10.246378 10.759272 9.894854 2.486807 4.352478 0.000000 4.964882 8.103479 5.332642 8.654350 7.639647 6.218252 9.388963 8.060331 9.751340 8.601176 3.941931 10.846897 3.428317 3.447644 2.176765 2.183217 1.094287 8.345114 6.211105 6.181772 10.373392 8.995591 9.135922 8.019256 7.576199 8.904778 10.230514 11.246509 11.731962 10.579321 4.344396 2.520410 2.520034 0.000000 C13H17ClO3 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 0 0 0 0 0 239.5902999999999 AuxInfo=1/0/N:12,8,9,17,16,7,15,14,6,5,13,11,10,1,4,3,2/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,15.1/rA:34ClOOO1CCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;;s5;s7;s2s4s7;s3;s9;s1s11;s11;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5743083 0.1813587 0.1762021 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= 9870 NPrTT= 49235 LenC2= 8546 LenP2D= 26816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1189.91481965699 -1189.89497287257 0.019846784420 -1190.13344496813 -0.238472095566 -1189.35966487819 0.773780089942 -1190.21302481771 -0.853359939516 -1190.28319079701 -0.070165979299 -1190.28692653919 -0.003735742185 -1190.28709404800 -0.000167508806 -1190.28712577286 -0.000031724860 -1190.28713036369 -0.000004590837 -1190.28715476754 -0.000024403845 -1190.28715516001 -0.000000392470 -1190.28715501061 0.000000149397 -1190.28715528906 -0.000000278445 -1190.28715530681 -0.000000017753 -1190.28715530816 -0.000000001352 -1190.28715530829 -0.000000000130 -1190.28715530829 0.000000000005 -1190.28715531 18 1.185405647029e+03 -5.360459228865e+03 1.702939726751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736126. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.26D+02 8.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 5.53D+01 1.55D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 2.17D-01 4.95D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 9.21D-05 7.37D-04. 63 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 1.59D-08 9.93D-06. 4 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.25D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 6.21D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.463 18.967 139.928 -1.066 16.738 156.079 268.197 51.736 226.704 -15.436 55.482 313.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.500S Sat Jan 6 12:22:34 2018 -100.69903 -18.80460 -18.80294 -18.76230 -10.02907 -9.98161 -9.97346 -9.96742 -9.96484 -9.92132 -9.91927 -9.91820 -9.91390 -9.91197 -9.89762 -9.89181 -9.88568 -9.17788 -7.00389 -6.98995 -6.98930 -1.00779 -0.98394 -0.92991 -0.80668 -0.75944 -0.74197 -0.71934 -0.68550 -0.67245 -0.64550 -0.63823 -0.57807 -0.55972 -0.54728 -0.52830 -0.50744 -0.48228 -0.45166 -0.44454 -0.44000 -0.43407 -0.42779 -0.41400 -0.40185 -0.40095 -0.38661 -0.37786 -0.36941 -0.36012 -0.35259 -0.34914 -0.33994 -0.33356 -0.33092 -0.32449 -0.31326 -0.30438 -0.30032 -0.29078 -0.28855 -0.28735 -0.28527 -0.26226 -0.25819 -0.22896 -0.22758 -0.20136 -0.04860 -0.04768 -0.03760 -0.01568 0.04071 0.06139 0.07850 0.08829 0.09296 0.09855 0.10739 0.11351 0.12399 0.12591 0.12691 0.13797 0.14079 0.14534 0.15498 0.16086 0.16467 0.16997 0.17406 0.17631 0.18237 0.18751 0.19758 0.20242 0.20446 0.21344 0.22070 0.23617 0.23912 0.24830 0.24938 0.25928 0.26756 0.27330 0.27793 0.28187 0.28200 0.29109 0.30825 0.31166 0.31718 0.32690 0.33691 0.34548 0.34901 0.35398 0.36010 0.36534 0.37160 0.38823 0.39115 0.39225 0.40014 0.40703 0.40889 0.41754 0.42512 0.43504 0.44412 0.45638 0.45878 0.47339 0.48720 0.50443 0.51291 0.52599 0.53979 0.56056 0.59018 0.60252 0.61968 0.62327 0.65594 0.67328 0.68997 0.69070 0.70876 0.72528 0.74178 0.75338 0.80567 0.84022 0.85129 0.86817 0.87452 0.88404 0.89225 0.91002 0.91711 0.94246 0.95466 0.96277 0.98139 0.99143 1.00715 1.03021 1.03759 1.05218 1.06288 1.08434 1.09524 1.11094 1.11666 1.12742 1.14038 1.15676 1.16742 1.18965 1.22036 1.23768 1.27072 1.29403 1.31061 1.35267 1.42929 1.45627 1.67139 1.75829 1.80459 5.88224 5.91635 5.91788 8.83133 22.25737 22.38847 22.47616 22.51682 22.54481 22.56205 22.60106 22.62780 22.63257 22.63297 22.65695 22.65951 22.76209 41.51654 41.54544 41.56009 217.73406 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 30 31 32 33 34 Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.037964 -0.259172 -0.253682 -0.253738 -0.035328 -0.302902 -0.490087 -0.705110 -0.349376 0.254415 0.509335 -0.681829 -0.322149 -0.332539 -0.208308 -0.232984 -0.243451 0.231245 0.214496 0.264513 0.233384 0.246468 0.228104 0.205179 0.267674 0.209388 0.226433 0.222954 0.207980 0.211948 0.256732 0.254657 0.229600 0.234115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O C C C C C C C C C C C C C -0.037964 -0.259172 -0.253682 -0.253738 0.195917 0.176107 -0.010236 -0.004153 0.086446 0.254415 0.509335 -0.038947 -0.322149 -0.075807 0.046348 -0.003384 -0.009336 0.00000 1.61074063e-02 -8.20214353e-02 -5.43334897e-01 1.78463356e+02 1.89665854e+01 1.39927780e+02 -1.06613401e+00 1.67382615e+01 1.56079350e+02 -13.3368 -7.7310 -1.6979 -0.0004 0.0006 0.0016 8.4482 21.1820 24.7377 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3381 20.9670 24.5772 50.5440 69.7404 80.1598 92.3027 119.6396 149.0599 165.5931 200.9687 211.9615 218.7082 229.9374 249.2526 260.9138 278.3740 343.4748 376.4105 402.9354 431.0856 441.3788 463.9762 536.0192 540.1886 569.7627 627.6937 680.3856 693.4448 709.7517 739.4658 751.5610 779.6513 805.9517 839.6434 868.0474 870.5221 902.8618 924.7368 940.4367 941.4131 968.6006 969.9342 1021.5373 1042.2185 1054.6382 1063.2677 1086.8127 1103.5566 1110.5991 1131.4697 1145.9046 1163.6105 1172.4604 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1.0377 1.0839 1.0963 1.1027 1.0975 1.0994 1.1010 1.0983 1.1009 1.0857 1.0898 1.0942 1.1004 0.0002 0.0015 0.0013 0.0061 0.0147 0.0175 0.0176 0.0311 0.0677 0.0440 0.1138 0.1081 0.0370 0.0345 0.1283 0.2079 0.1402 0.2310 0.6527 0.3837 0.3222 0.3681 0.6460 0.7325 0.6611 0.6793 1.1230 1.6184 1.3031 1.0459 0.3897 0.4273 1.5073 1.5839 0.5876 0.5896 1.3973 1.1438 0.6960 1.0695 1.2768 1.2289 0.7810 4.5010 1.2935 1.5754 1.2508 1.4458 1.2138 1.6111 1.1851 1.9107 1.6621 0.8674 1.1757 1.0163 2.3806 1.4701 1.1603 1.2834 1.7016 1.5109 1.8354 1.7371 3.8484 1.3912 1.4612 2.7857 1.3333 1.4844 1.7628 1.3468 1.5753 1.3442 1.5531 1.4034 9.2421 10.8300 15.2556 5.4879 5.4033 5.5696 5.6310 5.5103 5.8242 5.9731 6.0184 6.0503 6.1330 6.1553 6.2052 6.3308 6.3027 6.3894 6.4619 6.5472 0.0016 0.6440 0.2890 2.7137 0.9286 0.4614 1.0414 2.1944 1.3371 5.4548 1.2817 5.7758 0.6287 0.1420 7.4307 0.4646 0.2724 5.4334 3.7901 4.9815 0.4529 6.2171 2.4052 4.0491 0.2817 2.3158 2.6369 26.1817 1.6918 0.7963 15.6824 102.3739 15.8647 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