Gaussian 09 GINC-KIMIK2021 CBGUSER 000245056 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23550.inp" -scrdir="/scratch/" chk=000245056.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 000245056 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 8 26 3 4 8 13 5 14 15 6 16 17 7 18 19 7 9 10 20 21 11 22 12 23 12 24 25 1.444 0.9744 1.5372 1.5386 1.538 1.1207 1.5336 1.1071 1.1054 1.5027 1.1118 1.1103 1.5053 1.1091 1.1119 1.4083 1.4044 1.404 1.1041 1.1029 1.3958 1.0886 1.3959 1.0883 1.3984 1.0878 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 8 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 1 1 1 2 2 20 6 6 11 7 7 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 9 9 6 10 10 2 20 21 20 21 21 11 22 22 12 23 23 12 24 24 11 25 25 110.0438 110.0669 110.5799 109.4297 110.7973 108.2765 107.6191 110.0454 110.0911 110.8119 109.7792 109.7058 106.3403 112.936 108.4293 110.3382 110.8535 108.5712 105.4531 113.3687 109.3192 109.6485 110.1606 108.334 105.723 121.8086 118.7348 119.4389 121.782 118.6918 119.5083 104.5533 108.5563 109.0206 111.9357 112.8498 109.6971 120.6331 119.7401 119.6267 120.6148 119.8295 119.5557 119.9122 120.0005 120.0873 119.8924 120.0149 120.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 9 9 4 4 7 7 5 5 6 6 6 6 22 22 7 7 23 23 9 9 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 20 21 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 1 20 21 1 20 21 1 20 21 7 18 19 7 18 19 7 18 19 7 9 7 9 7 9 6 10 6 10 6 10 5 10 5 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 179.2027 -61.1761 58.2818 62.6691 -58.4633 -175.819 -174.5834 64.2843 -53.0714 -56.205 -177.3374 65.3069 -47.9387 -171.1987 73.7746 -170.5582 66.1817 -48.845 71.6393 -51.6207 -166.6475 166.6124 49.29 -75.0425 -71.0666 171.6111 47.2785 47.1363 -70.1861 165.4814 -46.7052 -170.0263 74.5011 74.6138 -48.7074 -164.1799 -168.8745 67.8043 -47.6682 18.7665 -162.7721 140.6726 -40.866 -103.9376 74.5238 17.5441 -164.0018 140.4019 -41.144 -104.3984 74.0557 -3.2529 178.3053 178.2963 -0.1455 -178.3968 1.6875 0.1019 -179.8139 -178.4483 1.4864 0.0417 179.9765 0.0474 -179.9246 179.9632 -0.0088 0.1079 -179.9661 -179.827 0.0989 -0.1523 179.9218 179.8197 -0.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4812 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.09D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00500 0.00587 0.00830 0.01134 0.01314 0.01587 0.02075 0.02082 0.02089 0.02122 0.02123 0.02133 0.02684 0.03017 0.03844 0.04059 0.04659 0.04902 0.05290 0.05347 0.05786 0.05980 0.06154 0.07738 0.07905 0.09509 0.09520 0.09933 0.11185 0.11696 0.13637 0.14513 0.15937 0.16000 0.16000 0.16018 0.16535 0.17307 0.19772 0.22001 0.22699 0.23256 0.24039 0.24633 0.27178 0.28190 0.28382 0.28889 0.31256 0.31476 0.31921 0.32400 0.32431 0.32626 0.32693 0.32975 0.33076 0.33234 0.33656 0.34920 0.34997 0.35078 0.35103 0.39833 0.41420 0.42348 0.44245 0.45601 0.45740 0.46954 0.52050 RFO step: Lambda=-3.33488934D-07. 1 2 3 0.00153587 0.00000427 0.00000000 0.00000340 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.78613 1.87014 2.92230 2.91956 2.89582 2.09721 2.91802 2.09687 2.09411 2.88448 2.08694 2.10181 2.88718 2.09229 2.09819 2.69056 2.68110 2.68051 2.10157 2.10460 2.66538 2.07428 2.66547 2.07491 2.67390 2.07099 2.07099 1.91093 1.91244 1.94127 1.89036 1.94486 1.89787 1.87542 1.92632 1.90602 1.93159 1.91605 1.91224 1.87079 1.97902 1.91257 1.88946 1.92781 1.90063 1.84938 1.97430 1.92385 1.89826 1.91306 1.89815 1.85195 2.12203 2.08467 2.07629 2.11646 2.08648 2.08001 1.87701 1.92891 1.93192 1.91547 1.91674 1.89390 2.12072 2.07368 2.08879 2.11943 2.07652 2.08724 2.08538 2.09764 2.10016 2.08452 2.09825 2.10041 3.13686 -1.05574 1.04298 1.10822 -0.99967 -3.05514 -3.01682 1.15847 -0.89700 -0.95962 -3.06752 1.16021 -0.83365 -2.99643 1.27732 -2.98968 1.13073 -0.87871 1.22953 -0.93325 -2.94269 3.10321 1.00409 -1.07649 -1.04042 -3.13954 1.06306 1.03699 -1.06212 3.14048 -0.83673 -2.98539 1.27421 1.26516 -0.88350 -2.90708 -2.96799 1.16653 -0.85705 0.31949 -2.84340 2.47393 -0.68896 -1.78517 1.33512 0.31440 -2.85078 2.46902 -0.69616 -1.79661 1.32140 -0.05199 3.11310 3.11080 -0.00729 -3.11481 0.02850 0.00605 -3.13383 -3.11470 0.02705 0.00380 -3.13763 -0.00108 -3.14113 3.13878 -0.00127 0.00119 -3.14049 -3.14056 0.00094 -0.00257 3.13912 3.13748 -0.00402 0.00002 -0.00007 0.00015 -0.00006 -0.00007 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00007 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00004 -0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 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 0.00017 -0.00008 0.00038 0.00006 -0.00003 -0.00009 0.00003 -0.00006 -0.00001 0.00007 -0.00009 -0.00006 0.00010 -0.00003 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00011 0.00004 -0.00006 0.00006 -0.00006 -0.00012 -0.00002 -0.00003 0.00021 -0.00012 -0.00076 -0.00025 0.00042 0.00007 0.00066 0.00000 -0.00028 0.00009 -0.00003 0.00026 -0.00004 -0.00002 0.00014 -0.00008 0.00008 0.00012 -0.00026 -0.00018 0.00012 -0.00006 0.00012 0.00002 -0.00002 0.00016 -0.00008 -0.00008 -0.00008 0.00008 -0.00001 0.00080 0.00003 -0.00007 -0.00004 -0.00068 -0.00005 0.00008 -0.00002 -0.00007 0.00006 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00203 0.00249 0.00240 0.00016 0.00038 0.00056 0.00009 0.00031 0.00048 0.00030 0.00052 0.00069 0.00021 0.00002 0.00029 0.00098 0.00079 0.00106 -0.00013 -0.00032 -0.00004 -0.00015 -0.00064 -0.00015 -0.00055 -0.00104 -0.00055 0.00019 -0.00031 0.00019 -0.00058 -0.00070 -0.00070 -0.00095 -0.00107 -0.00108 -0.00087 -0.00099 -0.00100 0.00005 -0.00016 0.00027 0.00006 0.00007 -0.00013 0.00072 0.00057 0.00084 0.00069 0.00089 0.00075 -0.00046 -0.00032 -0.00026 -0.00012 0.00025 0.00020 0.00005 0.00000 0.00022 0.00018 0.00008 0.00003 0.00005 0.00002 0.00010 0.00008 0.00002 0.00002 0.00007 0.00007 -0.00008 -0.00009 -0.00006 -0.00006 -0.00019 -0.00014 0.00058 -0.00028 -0.00035 -0.00006 -0.00017 0.00011 -0.00009 -0.00017 0.00030 0.00002 -0.00008 0.00003 0.00006 0.00002 0.00002 -0.00003 -0.00006 0.00006 0.00005 0.00001 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00020 0.00015 -0.00011 0.00033 -0.00017 -0.00017 -0.00002 0.00005 0.00020 -0.00044 0.00013 0.00003 0.00003 0.00018 -0.00019 0.00026 -0.00005 -0.00002 -0.00021 0.00002 0.00019 -0.00014 0.00019 -0.00015 -0.00014 0.00008 -0.00016 0.00007 -0.00005 0.00001 0.00004 -0.00029 0.00069 -0.00023 -0.00009 -0.00034 0.00025 -0.00011 0.00015 -0.00004 -0.00008 0.00011 -0.00003 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00540 0.00552 0.00613 -0.00058 -0.00090 -0.00080 -0.00077 -0.00109 -0.00099 -0.00066 -0.00098 -0.00088 0.00062 0.00069 0.00089 0.00077 0.00084 0.00104 0.00101 0.00108 0.00128 0.00173 0.00112 0.00108 0.00173 0.00112 0.00108 0.00141 0.00080 0.00076 -0.00015 -0.00057 -0.00042 0.00021 -0.00020 -0.00006 0.00035 -0.00007 0.00008 0.00012 -0.00032 -0.00003 -0.00047 -0.00031 -0.00076 0.00093 0.00080 0.00134 0.00121 0.00120 0.00106 -0.00084 -0.00070 -0.00040 -0.00026 0.00055 0.00049 0.00012 0.00006 0.00034 0.00032 0.00020 0.00018 0.00008 0.00006 0.00014 0.00011 0.00000 0.00002 0.00002 0.00004 -0.00014 -0.00016 -0.00012 -0.00014 -0.00002 -0.00022 0.00096 -0.00022 -0.00037 -0.00015 -0.00015 0.00005 -0.00010 -0.00011 0.00021 -0.00004 0.00002 -0.00001 0.00005 0.00001 0.00006 -0.00005 -0.00005 -0.00005 0.00009 -0.00005 0.00012 -0.00008 -0.00010 -0.00002 -0.00002 0.00041 0.00003 -0.00087 0.00008 0.00025 -0.00010 0.00064 0.00006 -0.00008 -0.00035 0.00009 0.00029 -0.00001 0.00016 -0.00005 0.00019 0.00003 0.00010 -0.00046 -0.00015 0.00031 -0.00020 0.00031 -0.00012 -0.00016 0.00025 -0.00025 -0.00001 -0.00013 0.00009 0.00003 0.00051 0.00072 -0.00030 -0.00012 -0.00103 0.00020 -0.00002 0.00013 -0.00011 -0.00002 0.00010 -0.00008 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00743 0.00801 0.00854 -0.00042 -0.00052 -0.00025 -0.00068 -0.00078 -0.00051 -0.00036 -0.00046 -0.00019 0.00083 0.00071 0.00119 0.00174 0.00163 0.00210 0.00088 0.00076 0.00124 0.00158 0.00048 0.00094 0.00118 0.00008 0.00053 0.00159 0.00049 0.00095 -0.00073 -0.00126 -0.00113 -0.00074 -0.00127 -0.00114 -0.00052 -0.00106 -0.00092 0.00017 -0.00048 0.00024 -0.00041 -0.00024 -0.00089 0.00165 0.00137 0.00218 0.00190 0.00209 0.00181 -0.00130 -0.00102 -0.00066 -0.00038 0.00080 0.00069 0.00018 0.00006 0.00056 0.00049 0.00028 0.00022 0.00013 0.00008 0.00024 0.00019 0.00002 0.00004 0.00009 0.00011 -0.00022 -0.00025 -0.00018 -0.00020 2.78611 1.86993 2.92326 2.91934 2.89545 2.09706 2.91787 2.09692 2.09401 2.88437 2.08715 2.10177 2.88720 2.09228 2.09824 2.69057 2.68116 2.68046 2.10152 2.10455 2.66547 2.07423 2.66560 2.07483 2.67381 2.07097 2.07097 1.91134 1.91247 1.94040 1.89044 1.94511 1.89777 1.87606 1.92638 1.90594 1.93124 1.91615 1.91253 1.87078 1.97918 1.91252 1.88964 1.92785 1.90073 1.84892 1.97414 1.92416 1.89806 1.91338 1.89803 1.85179 2.12228 2.08442 2.07628 2.11633 2.08658 2.08004 1.87752 1.92963 1.93162 1.91535 1.91572 1.89409 2.12069 2.07381 2.08868 2.11941 2.07662 2.08716 2.08539 2.09760 2.10020 2.08453 2.09822 2.10043 -3.13890 -1.04772 1.05151 1.10780 -1.00019 -3.05538 -3.01750 1.15769 -0.89750 -0.95998 -3.06797 1.16002 -0.83282 -2.99572 1.27850 -2.98793 1.13236 -0.87660 1.23040 -0.93249 -2.94145 3.10479 1.00457 -1.07555 -1.03924 -3.13946 1.06359 1.03859 -1.06163 3.14143 -0.83746 -2.98666 1.27308 1.26442 -0.88477 -2.90822 -2.96852 1.16547 -0.85797 0.31966 -2.84388 2.47417 -0.68937 -1.78541 1.33423 0.31605 -2.84941 2.47120 -0.69426 -1.79451 1.32321 -0.05330 3.11208 3.11014 -0.00767 -3.11401 0.02919 0.00622 -3.13376 -3.11414 0.02754 0.00408 -3.13742 -0.00095 -3.14105 3.13902 -0.00107 0.00121 -3.14045 -3.14047 0.00105 -0.00279 3.13887 3.13730 -0.00422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000025 0.007434 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095856e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 8 26 3 4 8 13 5 14 15 6 16 17 7 18 19 7 9 10 20 21 11 22 12 23 12 24 25 1.4744 0.9896 1.5464 1.545 1.5324 1.1098 1.5441 1.1096 1.1082 1.5264 1.1044 1.1122 1.5278 1.1072 1.1103 1.4238 1.4188 1.4185 1.1121 1.1137 1.4105 1.0977 1.4105 1.098 1.415 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 3 3 3 4 4 8 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 7 5 5 6 1 1 1 2 2 20 6 6 11 7 7 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 9 9 6 10 10 2 20 21 20 21 21 11 22 22 12 23 23 12 24 24 11 25 25 109.4884 109.5745 111.2265 108.3096 111.4323 108.7402 107.4539 110.3702 109.2069 110.6719 109.7818 109.5632 107.1885 113.3894 109.5822 108.2579 110.4556 108.8983 105.9619 113.1189 110.2285 108.7625 109.6105 108.7559 106.1088 121.5833 119.4429 118.9628 121.2641 119.5468 119.1756 107.5445 110.5185 110.6907 109.7484 109.8212 108.5122 121.5082 118.8129 119.6789 121.4344 118.9757 119.5898 119.4834 120.1862 120.3304 119.4343 120.221 120.3447 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 14 14 14 15 15 15 2 2 16 16 17 17 3 3 18 18 19 19 4 4 9 9 4 4 7 7 5 5 6 6 6 6 22 22 7 7 23 23 9 9 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 20 21 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 1 20 21 1 20 21 1 20 21 7 18 19 7 18 19 7 18 19 7 9 7 9 7 9 6 10 6 10 6 10 5 10 5 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -180.2713 -60.4893 59.7582 63.4965 -57.2771 -175.0465 -172.8512 66.3752 -51.3942 -54.9821 -175.7558 66.4749 -47.7646 -171.6826 73.185 -171.2959 64.7861 -50.3463 70.4466 -53.4714 -168.6038 177.8008 57.5304 -61.6783 -59.6119 -179.8823 60.909 59.4153 -60.8552 179.9361 -47.9411 -171.0505 73.0069 72.4884 -50.6209 -166.5636 -170.0535 66.8372 -49.1055 18.3053 -162.915 141.7458 -39.4745 -102.2828 76.497 18.0138 -163.3376 141.4644 -39.887 -102.9379 75.7107 -2.9789 178.3676 178.2356 -0.4179 -178.4654 1.633 0.3465 -179.5551 -178.4594 1.5498 0.2175 -179.7732 -0.0619 -179.9734 179.839 -0.0725 0.0683 -179.9368 -179.941 0.0539 -0.1471 179.8581 179.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359387 0.000000 3.727944 1.537227 0.000000 2.950619 1.538562 2.520570 0.000000 4.853039 2.516173 1.533600 2.994075 0.000000 4.353413 2.535242 2.890316 1.502746 2.546019 0.000000 5.100645 2.884555 2.539496 2.544126 1.505264 1.408315 0.000000 1.443997 1.538003 2.527976 2.532392 3.880380 3.877965 4.372432 0.000000 5.267673 3.817265 4.287652 2.501921 3.823804 1.404353 2.428928 5.028783 0.000000 6.460920 4.280204 3.821432 3.821896 2.503299 2.429522 1.404047 5.776179 2.790114 0.000000 6.589644 4.953270 5.146882 3.794297 4.312312 2.432671 2.807844 6.282889 1.395759 2.418618 0.000000 7.102363 5.139721 4.959454 4.310641 3.796046 2.808688 2.432285 6.597331 2.418759 1.395877 1.398419 0.000000 2.466000 1.120665 2.182907 2.168986 2.726035 2.872040 3.104029 2.159806 4.061122 4.386826 5.105239 5.239189 0.000000 4.147382 2.181283 1.107108 2.752797 2.174102 3.153688 2.916729 2.810271 4.446936 4.112407 5.304280 5.166951 3.104652 0.000000 3.962453 2.189177 1.105408 3.489404 2.171889 3.948997 3.475806 2.730750 5.352927 4.656826 6.179185 5.889971 2.564165 1.770941 0.000000 2.645330 2.164447 3.471580 1.111806 3.929693 2.164225 3.377794 2.808853 2.698995 4.539977 4.061800 4.814667 2.423933 3.798538 4.325038 0.000000 3.276746 2.188007 2.887993 1.110295 3.570833 2.133957 3.146405 2.698987 2.888072 4.350147 4.167740 4.761532 3.090587 2.680215 3.854184 1.768246 0.000000 5.801620 3.471408 2.169680 3.922407 1.109116 3.369133 2.155635 4.688763 4.529827 2.689132 4.803395 4.051167 3.780896 2.432716 2.554067 4.930288 4.305404 0.000000 5.023064 2.880969 2.175998 3.576130 1.111890 3.149395 2.134258 4.229433 4.351417 2.883239 4.760006 4.163991 2.646037 3.080434 2.431284 4.319100 4.355727 1.770540 0.000000 2.078180 2.202982 2.720563 3.502268 4.139217 4.709039 4.948752 1.104078 5.956563 6.329261 7.138746 7.297947 2.586633 3.072009 2.457035 3.844171 3.702946 4.827121 4.347705 0.000000 2.083158 2.213407 2.938059 2.726014 4.345187 4.111261 4.715189 1.102886 5.158370 6.095611 6.440319 6.838391 3.096899 2.789675 3.260928 3.074559 2.422377 5.025159 4.913019 1.804487 0.000000 5.153600 4.167638 4.911419 2.692903 4.704221 2.161926 3.415768 5.139356 1.088576 3.878679 2.152987 3.403253 4.435615 5.015938 5.970276 2.516096 2.909668 5.473004 5.227329 6.162637 5.174231 0.000000 7.175296 4.904109 4.171245 4.702757 2.694611 3.416445 2.162339 6.387477 3.878350 1.088251 3.402384 2.152064 4.957942 4.479869 4.821834 5.482665 5.225879 2.510567 2.902034 6.792830 6.749805 4.966905 0.000000 7.374272 5.919614 6.203872 4.657613 5.399999 3.416792 3.895613 7.182054 2.156312 3.405128 1.087772 2.159628 6.053891 6.322724 7.247530 4.763459 4.949078 5.869805 5.822816 8.089354 7.290864 2.477791 4.300723 0.000000 8.177816 6.196034 5.925651 5.398203 4.659158 3.896325 3.416415 7.667385 3.405104 2.156461 2.159576 1.087639 6.254538 6.116401 6.805229 5.880998 5.824562 4.753475 4.943707 8.338274 7.909468 4.301574 2.476748 2.489082 0.000000 0.974430 3.234823 4.484719 3.813329 5.720608 5.263014 6.027308 1.999790 6.137401 7.400026 7.485576 8.037812 3.394251 4.792662 4.599039 3.478489 3.959354 6.617277 5.906109 2.354502 2.343087 5.939630 8.106826 8.238782 9.117942 0.000000 2.0522276 0.5739619 0.4655950 -9.89106 -9.88929 -9.88907 -9.88889 -9.88744 -9.88662 -9.88437 -0.93202 -0.78307 -0.73798 -0.69422 -0.67443 -0.64466 -0.60377 -0.56000 -0.53330 -0.52610 -0.48677 -0.45553 -0.44171 -0.42422 -0.40837 -0.38785 -0.38403 -0.37292 -0.36939 -0.35197 -0.34002 -0.32822 -0.32296 -0.29843 -0.29371 -0.28665 -0.27888 -0.26608 -0.25737 -0.21433 -0.20936 -0.20159 -0.02625 -0.01799 0.04225 0.09058 0.09961 0.10631 0.11449 0.12551 0.13019 0.13193 0.14318 0.14463 0.14888 0.16120 0.16646 0.18031 0.18544 0.18835 0.20062 0.20799 0.22338 0.22874 0.23500 0.25359 0.25975 0.26250 0.27133 0.27825 0.29622 0.31513 0.31932 0.33893 0.34102 0.35231 0.35464 0.36230 0.37598 0.38451 0.38971 0.39880 0.40679 0.40873 0.42084 0.43080 0.43697 0.44896 0.45610 0.46338 0.47220 0.48321 0.50171 0.53865 0.54607 0.55357 0.58325 0.60216 0.62761 0.64002 0.66071 0.66986 0.69859 0.75515 0.76739 0.78591 0.79621 0.83283 0.85748 0.90229 0.93078 0.94174 0.94373 0.98621 0.98867 1.00499 1.01568 1.04208 1.06343 1.08969 1.10060 1.12941 1.16525 1.17499 1.19832 1.22010 1.23114 1.26752 1.31785 1.32586 1.47293 1.48946 1.51514 1.68972 22.33378 22.52036 22.56337 22.59867 22.60863 22.64248 22.69124 22.69741 22.73373 22.73811 22.82315 41.49881 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85953 0.94253 0.90645 1.07925 1.15239 1.22533 0.29488 0.38407 0.46837 1.17431 0.81410 0.72407 0.54831 0.85602 0.86431 0.90446 -0.01701 -0.00021 0.13773 1.17426 0.81421 0.71941 0.64663 0.87968 0.88469 0.90499 0.13015 0.13874 0.19432 1.17422 0.81412 0.72124 0.66917 0.87198 0.90668 0.91269 0.08390 0.20212 0.22436 1.17423 0.81416 0.72173 0.65092 0.87813 0.89552 0.91412 0.11793 0.17828 0.21480 1.17435 0.81383 0.75441 0.40328 0.91429 0.92104 0.76951 -0.08135 -0.15492 0.18977 1.17435 0.81383 0.75441 0.39621 0.92378 0.90881 0.77229 -0.11257 -0.12286 0.20090 1.17442 0.81414 0.74601 0.63639 0.90964 0.80650 0.87188 0.17145 0.12333 0.17312 1.17435 0.81401 0.75190 0.53584 0.92804 0.93603 0.77029 0.04176 0.19767 0.25230 1.17435 0.81401 0.75154 0.53569 0.92703 0.93640 0.77171 0.04275 0.19604 0.25310 1.17437 0.81412 0.75418 0.51273 0.93133 0.92877 0.76572 0.06085 0.06933 0.24263 1.17437 0.81413 0.75398 0.51377 0.94047 0.91913 0.76649 0.15286 -0.02530 0.24331 0.50831 0.25141 0.51416 0.27297 0.51585 0.27920 0.50836 0.23855 0.51146 0.27960 0.51317 0.26593 0.51079 0.26569 0.52067 0.27842 0.51989 0.28661 0.52086 0.23958 0.52126 0.24267 0.52061 0.25159 0.52073 0.25150 0.49894 0.16043 -1.8205 -0.8747 -1.1619 2.3301 -58.8934 -67.8634 -75.6572 0.0707 4.6571 -2.5417 8.5779 -0.3921 -8.1859 0.0707 4.6571 -2.5417 -36.5365 8.6107 -0.1344 10.8943 12.8167 -9.4526 0.0543 -0.9023 -0.6536 3.3828 -1801.3551 -680.4519 -144.3191 -91.5922 38.1630 -8.5584 -0.0894 0.8977 1.7811 -458.7929 -450.8434 -148.5546 -16.0736 -0.9400 -3.2849 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425717 0.000000 3.813003 1.546415 0.000000 2.908202 1.544963 2.525707 0.000000 4.957404 2.537355 1.544149 3.016902 0.000000 4.366181 2.566931 2.909484 1.526399 2.572805 0.000000 5.172381 2.922618 2.563454 2.575558 1.527831 1.423785 0.000000 1.474358 1.532401 2.540787 2.542704 3.899000 3.911128 4.410452 0.000000 5.263943 3.864705 4.320842 2.543986 3.862498 1.418776 2.448767 5.080096 0.000000 6.545637 4.333242 3.863508 3.865198 2.546317 2.451175 1.418465 5.828524 2.802317 0.000000 6.620229 5.021220 5.201849 3.854197 4.372942 2.468600 2.845706 6.351829 1.410461 2.439931 0.000000 7.174798 5.211255 5.017169 4.374181 3.855734 2.848434 2.467480 6.668825 2.440500 1.410508 1.414968 0.000000 2.630075 1.109798 2.168260 2.172622 2.715236 2.892932 3.119379 2.144781 4.104488 4.420915 5.167034 5.298007 0.000000 4.166642 2.179831 1.109617 2.732809 2.185273 3.143112 2.920608 2.832182 4.447672 4.134129 5.327533 5.198381 3.085151 0.000000 4.092406 2.197568 1.108154 3.497044 2.181364 3.974521 3.504393 2.734850 5.392609 4.705634 6.241065 5.954163 2.557337 1.784939 0.000000 2.592485 2.179499 3.482271 1.104361 3.953468 2.174338 3.402646 2.824648 2.726605 4.574568 4.106814 4.866570 2.458815 3.778234 4.343631 0.000000 3.155133 2.168105 2.857207 1.112232 3.572859 2.160253 3.170265 2.691917 2.950250 4.390727 4.243965 4.832222 3.075533 2.618620 3.819497 1.769812 0.000000 5.906225 3.497714 2.189190 3.950723 1.107192 3.393469 2.166940 4.719706 4.563510 2.718429 4.855083 4.097417 3.769483 2.468739 2.568503 4.955125 4.316115 0.000000 5.144331 2.875326 2.172580 3.578702 1.110313 3.169159 2.158229 4.212434 4.387480 2.943880 4.827305 4.238577 2.611210 3.084590 2.433465 4.327627 4.340352 1.772245 0.000000 2.135395 2.176391 2.764921 3.505508 4.152958 4.730511 4.977316 1.112100 5.991454 6.371813 7.191483 7.355168 2.481795 3.187141 2.493557 3.827493 3.727185 4.876270 4.290021 0.000000 2.138781 2.178530 2.800569 2.797194 4.254316 4.165260 4.707623 1.113706 5.272148 6.101892 6.548961 6.903323 3.076962 2.636799 3.068825 3.214934 2.481368 4.917811 4.798267 1.806545 0.000000 5.100380 4.204650 4.938554 2.723207 4.741631 2.172305 3.439190 5.181575 1.097662 3.899969 2.174263 3.435163 4.475460 5.009789 6.003494 2.531001 2.971465 5.509473 5.257980 6.187524 5.324086 0.000000 7.282278 4.954195 4.209733 4.746181 2.728982 3.442302 2.174084 6.436261 3.900311 1.097997 3.434472 2.173619 4.986422 4.505334 4.866379 5.521101 5.262031 2.528700 2.964445 6.833210 6.721953 4.997961 0.000000 7.391367 5.992232 6.264878 4.721881 5.468803 3.458086 3.941596 7.255689 2.178274 3.436809 1.095918 2.183878 6.123967 6.350757 7.315752 4.812540 5.035083 5.931235 5.899197 8.145323 7.424763 2.505004 4.344529 0.000000 8.262796 6.274920 5.990076 5.470048 4.724575 3.944330 3.457450 7.746059 3.437301 2.178690 2.184031 1.095919 6.321088 6.156044 6.876151 5.942738 5.904206 4.804600 5.029377 8.401903 7.975905 4.345331 2.504314 2.522053 0.000000 0.989637 3.296710 4.552791 3.807721 5.813607 5.301082 6.106404 2.031417 6.170612 7.493414 7.546643 8.129324 3.540031 4.802516 4.697813 3.484548 3.876396 6.708024 6.011256 2.411002 2.409988 5.935047 8.214879 8.290959 9.220894 0.000000 2.0024058 0.5653816 0.4549806 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4806 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.869618731374 -501.939759050767 -0.070140319392 -502.101892774582 -0.162133723816 -502.107029723427 -0.005136948844 -502.110606091693 -0.003576368266 -502.110812365624 -0.000206273932 -502.110837490619 -0.000025124995 -502.110839618179 -0.000002127560 -502.110722054281 0.000117563898 -502.110722215277 -0.000000160996 -502.110722200838 0.000000014439 -502.110722257172 -0.000000056334 -502.110722260124 -0.000000002952 -502.110722260269 -0.000000000145 -502.110722260273 -0.000000000005 -502.110722260278 -0.000000000005 -502.110722260 16 4.999336334951e+02 -2.533387027939e+03 8.490109078354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16238203e-01 -3.44127533e-01 -4.57123968e-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 8 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 0.002237033 0.016149358 0.013891059 -0.008358260 -0.003832109 -0.006161811 -0.000268123 -0.002525862 0.001298905 -0.009867753 0.007326313 0.003563532 -0.003513793 -0.012050870 0.000953638 -0.002074935 0.003860758 -0.000478667 -0.000037446 -0.004470692 -0.000066418 0.004943635 -0.001803098 0.007971867 0.001180972 0.002991909 -0.000162553 0.002649915 -0.001579838 0.000363861 0.006139407 0.009315733 -0.000832096 0.010280928 -0.003873106 0.001390126 -0.002065918 -0.001541510 -0.007454818 0.000354479 0.001743185 -0.001625271 -0.001257642 -0.000720532 0.001265845 0.001827427 -0.002562419 -0.002003334 -0.002437844 -0.001910157 -0.000980334 0.001174344 0.000766926 0.001125520 -0.001681413 -0.000109967 -0.000868089 0.001224722 -0.008251007 -0.002204284 0.004257828 -0.004291880 -0.007734577 -0.002734404 0.005099124 -0.000655774 0.001006602 -0.006102605 0.000661924 0.003990241 0.004151862 -0.000168364 0.005745292 -0.001016269 0.000509797 -0.012715293 0.005236755 -0.001599684 0.016149358 0.004955870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.116149647931 -502.116170321423 -0.000020673492 -502.116170108443 0.000000212980 -502.116170592179 -0.000000483736 -502.116170603112 -0.000000010933 -502.116170606321 -0.000000003208 -502.116170606615 -0.000000000295 -502.116170606630 -0.000000000014 -502.116170606628 0.000000000001 -502.116170607 9 4.994643061848e+02 -2.520495661760e+03 8.428339181072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756740 -9.941287 -9.901998 -9.901232 -9.898340 -9.895304 -9.894413 -9.894032 -9.893770 -9.892328 -9.891159 -9.886244 -0.921522 -0.776378 -0.735860 -0.689935 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1.116239 1.165570 1.170310 1.191199 1.224150 1.234021 1.253952 1.310052 1.320104 1.462254 1.479834 1.494921 1.670134 22.331749 22.514963 22.560007 22.591223 22.605823 22.641234 22.683329 22.690361 22.718822 22.728089 22.803569 41.488211 29.119151 15.959558 15.954812 15.954650 15.957834 15.956935 15.955743 15.956048 15.957674 15.954630 15.954630 15.956185 2.545554 1.432179 1.426168 1.492811 1.583840 1.563857 1.585684 1.459991 1.360744 1.494709 1.244799 1.452303 1.191685 1.103158 1.280299 1.058045 1.239327 1.174020 1.251506 1.212964 1.264985 1.297818 1.321142 1.378649 1.041377 1.527731 1.531759 1.435795 1.623452 2.145748 1.176528 1.195674 1.344687 1.419319 1.444786 1.353968 1.157013 1.499234 1.261283 1.082487 1.284636 1.134540 1.228764 1.190598 1.244146 1.150935 1.350252 1.146597 1.432884 1.251939 1.254355 1.393597 1.448923 1.303493 1.227593 1.236084 1.223955 1.540374 1.497942 1.645829 1.312365 1.469221 1.337090 1.544441 1.395029 1.637319 1.849525 1.457192 1.784978 1.903756 1.786049 1.699012 1.877727 1.545014 1.863255 1.754095 1.869142 1.923463 2.150727 2.243476 1.775738 2.247888 2.023237 2.113538 1.806632 2.150127 1.700683 2.262260 2.097378 2.971843 2.727170 2.430067 2.364086 2.301729 2.504667 2.361973 2.488504 2.115334 3.057647 3.239274 3.058412 2.920068 2.970252 3.000871 3.013263 2.645320 3.067927 2.881907 2.744047 2.793576 2.721196 2.669946 2.577565 2.674957 2.616511 2.966331 2.836453 2.920238 2.728835 2.794005 2.897002 2.912124 2.946998 4.585422 57.410261 57.412266 57.409848 57.404136 57.407375 57.405706 57.384184 57.396350 57.389380 57.388763 57.384135 105.851688 4.994643061848D+02 PT648.500S 2018-01-23T01:35:59.000+01:00 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 O 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 -0.445108 -0.006090 -0.487088 -0.580476 -0.559817 0.295794 0.290874 -0.426876 -0.402185 -0.402603 -0.254029 -0.253210 0.240287 0.212871 0.204954 0.253091 0.208938 0.220903 0.223519 0.200917 0.193503 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1.00343 1.04047 1.06767 1.08700 1.09976 1.11624 1.16557 1.17031 1.19120 1.22415 1.23402 1.25395 1.31005 1.32010 1.46225 1.47983 1.49492 1.67013 22.33175 22.51496 22.56001 22.59122 22.60582 22.64123 22.68333 22.69036 22.71882 22.72809 22.80357 41.48821 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75674 -9.94129 -9.90200 -9.90123 -9.89834 -9.89530 -9.89441 -9.89403 -9.89377 -9.89233 -9.89116 -9.88624 -0.92152 -0.77638 -0.73586 -0.68994 -0.67236 -0.64273 -0.60297 -0.55903 -0.52976 -0.52404 -0.48649 -0.45360 -0.43798 -0.42367 -0.40670 -0.38618 -0.38240 -0.36881 -0.36779 -0.35005 -0.33812 -0.32859 -0.32395 -0.29853 -0.29212 -0.28927 -0.27789 -0.26808 -0.26049 -0.21612 -0.20903 -0.20184 -0.02833 -0.02239 0.03764 0.08428 0.09663 0.10235 0.11223 0.12268 0.12747 0.13408 0.14119 0.14184 0.14641 0.15952 0.16596 0.17775 0.18167 0.18880 0.19629 0.19890 0.21576 0.22001 0.22736 0.24788 0.25824 0.25965 0.26956 0.27291 0.29489 0.30749 0.31833 0.33048 0.33757 0.34191 0.34590 0.35887 0.36863 0.37533 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-0.11587 0.16126 0.24977 -0.12529 0.11437 0.05535 -0.02864 -0.02162 -0.00093 0.00340 -0.02176 -0.02213 0.01820 -0.02167 0.01742 0.00504 -0.00570 -0.03772 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85949 0.94435 0.92000 1.06933 1.09584 1.26806 0.30425 0.36737 0.49635 1.17431 0.81412 0.72440 0.54150 0.85530 0.86215 0.90799 -0.01855 0.01192 0.14964 1.17429 0.81422 0.71958 0.64900 0.87488 0.88123 0.90270 0.12500 0.13434 0.18869 1.17424 0.81413 0.72098 0.67740 0.86054 0.90755 0.91322 0.08276 0.19739 0.21809 1.17425 0.81417 0.72169 0.65961 0.87019 0.89101 0.91451 0.11849 0.18014 0.20950 1.17440 0.81386 0.75270 0.43620 0.90450 0.91304 0.76222 -0.07680 -0.16828 0.19747 1.17439 0.81386 0.75268 0.42956 0.91403 0.90030 0.76636 -0.11454 -0.12638 0.20680 1.17444 0.81415 0.74239 0.64132 0.90888 0.76415 0.89906 0.16839 0.09413 0.20076 1.17438 0.81404 0.75122 0.55075 0.91975 0.93009 0.76579 0.04073 0.19294 0.25631 1.17438 0.81403 0.75079 0.54975 0.91832 0.93012 0.76776 0.04214 0.18986 0.25783 1.17441 0.81415 0.75385 0.52586 0.92326 0.92221 0.76098 0.06072 0.06767 0.24759 1.17441 0.81416 0.75365 0.52692 0.93390 0.91094 0.76192 0.14743 -0.02162 0.24811 0.51406 0.24974 0.51285 0.27856 0.51447 0.28483 0.51061 0.23137 0.51024 0.28627 0.51340 0.26516 0.51116 0.26739 0.51645 0.28417 0.51468 0.29929 0.51681 0.24978 0.51700 0.25463 0.51659 0.25942 0.51666 0.25938 0.49065 0.16484 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 O 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 -0.457411 -0.022786 -0.463924 -0.566309 -0.553558 0.290683 0.282948 -0.407679 -0.395992 -0.394991 -0.250702 -0.249818 0.236196 0.208590 0.200697 0.258025 0.203494 0.221440 0.221451 0.199381 0.186030 0.233413 0.228373 0.223990 0.223958 0.344504 0.00000 -7.29831161e-01 -4.55959431e-01 -3.90115529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8550 -1.1589 -0.9916 2.4016 -58.5498 -68.2778 -75.7574 0.9201 4.1267 -2.3955 8.9785 -0.7495 -8.2291 0.9201 4.1267 -2.3955 -37.5747 5.7197 0.6753 12.1500 10.6703 -8.7050 -1.7806 -1.7979 -0.3341 4.0203 -1829.8133 -701.4282 -137.8018 -85.1506 35.5563 -1.4039 -2.3275 -4.7278 -0.2629 -470.6734 -456.7863 -152.4146 -19.4937 -1.6504 -0.8743 0 -502.1161706 3.997E-9 5.365E-5 6.6753321,-0.5572169,-6.1181152,0.6840709,3.0681293,-1.7809771 C01 [X(C11H14O1)] -0.7298312 -0.4559594 -0.3901155 @ -0.000049449 0.000078087 -0.000170620 -0.000090802 0.000148338 0.000068463 0.000084840 -0.000167858 -0.000032215 0.000037277 -0.000152006 -0.000035248 -0.000018347 0.000040157 -0.000069948 -0.000047619 -0.000040718 0.000031294 0.000000811 -0.000003903 0.000001498 -0.000032384 -0.000017400 0.000128993 -0.000045086 0.000051571 -0.000013532 -0.000028159 -0.000073559 -0.000009496 0.000043500 -0.000030991 -0.000002881 0.000022861 0.000033231 -0.000000748 -0.000007200 0.000038147 -0.000028247 -0.000013052 -0.000003116 -0.000022353 -0.000011426 0.000045160 0.000003075 -0.000025511 0.000064883 0.000029809 0.000003816 0.000043589 0.000010456 -0.000003101 -0.000026791 0.000025804 -0.000012158 -0.000006292 0.000014149 0.000032773 -0.000015750 -0.000043083 0.000079184 0.000028188 -0.000002609 0.000024320 -0.000005890 0.000003931 0.000001394 0.000006885 -0.000007909 0.000004204 -0.000007754 0.000002401 0.000001114 -0.000018999 -0.000006634 0.000048200 -0.000007207 0.000125650 148.1171 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245056 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23977.inp" -scrdir="/scratch/" chk=000245056-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 000245056 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000053 0.022963 0.003634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.0812663153 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425717 0.000000 3.813003 1.546415 0.000000 2.908202 1.544963 2.525707 0.000000 4.957404 2.537355 1.544148 3.016902 0.000000 4.366180 2.566931 2.909483 1.526399 2.572804 0.000000 5.172381 2.922619 2.563454 2.575559 1.527831 1.423786 0.000000 1.474358 1.532401 2.540787 2.542705 3.899000 3.911128 4.410453 0.000000 5.263943 3.864705 4.320842 2.543986 3.862498 1.418777 2.448768 5.080096 0.000000 6.545637 4.333242 3.863507 3.865198 2.546316 2.451175 1.418465 5.828524 2.802317 0.000000 6.620230 5.021220 5.201848 3.854198 4.372942 2.468601 2.845707 6.351830 1.410461 2.439931 0.000000 7.174797 5.211254 5.017168 4.374181 3.855734 2.848434 2.467479 6.668825 2.440500 1.410509 1.414967 0.000000 2.630075 1.109798 2.168259 2.172622 2.715235 2.892932 3.119380 2.144780 4.104488 4.420915 5.167035 5.298007 0.000000 4.166643 2.179832 1.109618 2.732809 2.185274 3.143112 2.920609 2.832183 4.447672 4.134129 5.327534 5.198382 3.085152 0.000000 4.092407 2.197568 1.108154 3.497044 2.181364 3.974521 3.504393 2.734850 5.392609 4.705633 6.241065 5.954163 2.557337 1.784939 0.000000 2.592486 2.179500 3.482271 1.104361 3.953468 2.174338 3.402646 2.824649 2.726605 4.574568 4.106814 4.866569 2.458815 3.778235 4.343632 0.000000 3.155132 2.168105 2.857206 1.112231 3.572858 2.160252 3.170266 2.691917 2.950251 4.390726 4.243965 4.832221 3.075532 2.618619 3.819496 1.769812 0.000000 5.906225 3.497714 2.189190 3.950723 1.107192 3.393470 2.166940 4.719706 4.563511 2.718429 4.855084 4.097417 3.769483 2.468739 2.568503 4.955125 4.316115 0.000000 5.144331 2.875325 2.172580 3.578702 1.110312 3.169158 2.158229 4.212433 4.387480 2.943880 4.827305 4.238577 2.611210 3.084590 2.433465 4.327627 4.340351 1.772245 0.000000 2.135395 2.176391 2.764921 3.505508 4.152957 4.730510 4.977317 1.112100 5.991454 6.371813 7.191484 7.355167 2.481795 3.187141 2.493557 3.827493 3.727185 4.876270 4.290020 0.000000 2.138781 2.178530 2.800569 2.797194 4.254315 4.165260 4.707623 1.113706 5.272148 6.101891 6.548961 6.903323 3.076961 2.636799 3.068825 3.214934 2.481367 4.917811 4.798266 1.806545 0.000000 5.100381 4.204650 4.938553 2.723207 4.741630 2.172305 3.439190 5.181576 1.097662 3.899969 2.174263 3.435162 4.475461 5.009789 6.003493 2.531001 2.971465 5.509473 5.257980 6.187524 5.324086 0.000000 7.282278 4.954195 4.209733 4.746181 2.728982 3.442302 2.174083 6.436261 3.900312 1.097997 3.434472 2.173620 4.986422 4.505334 4.866379 5.521101 5.262031 2.528700 2.964445 6.833210 6.721953 4.997960 0.000000 7.391367 5.992232 6.264877 4.721881 5.468803 3.458087 3.941596 7.255689 2.178273 3.436810 1.095918 2.183878 6.123967 6.350757 7.315751 4.812540 5.035083 5.931236 5.899197 8.145323 7.424762 2.505003 4.344529 0.000000 8.262796 6.274921 5.990076 5.470049 4.724575 3.944330 3.457450 7.746059 3.437302 2.178690 2.184030 1.095919 6.321089 6.156044 6.876151 5.942738 5.904206 4.804600 5.029378 8.401903 7.975904 4.345330 2.504314 2.522053 0.000000 0.989637 3.296709 4.552791 3.807720 5.813607 5.301081 6.106404 2.031416 6.170612 7.493414 7.546643 8.129324 3.540030 4.802516 4.697813 3.484548 3.876395 6.708023 6.011255 2.411002 2.409988 5.935047 8.214879 8.290958 9.220894 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,9,3,5,4,8,2,7,6,1/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:26OCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s6;s7;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0024058 0.5653816 0.4549806 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= 5050 NPrTT= 25494 LenC2= 4806 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.889254455336 -501.954381195949 -0.065126740613 -502.106572114923 -0.152190918974 -502.112079268577 -0.005507153654 -502.116044094525 -0.003964825948 -502.116191051814 -0.000146957289 -502.116217426486 -0.000026374672 -502.116220202679 -0.000002776193 -502.116149360194 0.000070842485 -502.116149467067 -0.000000106873 -502.116149485503 -0.000000018436 -502.116149549140 -0.000000063637 -502.116149553441 -0.000000004301 -502.116149553552 -0.000000000111 -502.116149553554 -0.000000000002 -502.116149553554 0.000000000000 -502.116149554 16 4.994643843758e+02 -2.520495751666e+03 8.428339514214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.16D+02 7.94D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 5.55D+01 1.56D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.24D-01 5.21D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 3.85D-05 5.78D-04. 39 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 6.62D-09 9.80D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 9.19D-13 1.27D-07. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 5.50D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.826 -2.282 123.155 -4.233 -3.327 70.030 244.518 -0.283 235.661 -8.885 -9.490 118.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.599S 2018-01-23T01:40:26.000+01:00 -18.75674 -9.94129 -9.90200 -9.90123 -9.89834 -9.89530 -9.89441 -9.89403 -9.89377 -9.89233 -9.89116 -9.88624 -0.92152 -0.77638 -0.73586 -0.68994 -0.67236 -0.64273 -0.60297 -0.55903 -0.52976 -0.52404 -0.48649 -0.45360 -0.43798 -0.42367 -0.40669 -0.38618 -0.38240 -0.36881 -0.36779 -0.35005 -0.33812 -0.32859 -0.32396 -0.29853 -0.29212 -0.28927 -0.27789 -0.26808 -0.26049 -0.21612 -0.20903 -0.20184 -0.02833 -0.02239 0.03764 0.08428 0.09663 0.10235 0.11223 0.12268 0.12747 0.13408 0.14119 0.14184 0.14641 0.15952 0.16596 0.17775 0.18166 0.18880 0.19629 0.19890 0.21576 0.22001 0.22736 0.24788 0.25824 0.25965 0.26956 0.27291 0.29488 0.30749 0.31833 0.33048 0.33757 0.34191 0.34590 0.35888 0.36863 0.37533 0.38551 0.38790 0.40295 0.40733 0.41767 0.42440 0.43197 0.44599 0.44695 0.45423 0.46741 0.47867 0.49543 0.53173 0.54282 0.54718 0.58110 0.58871 0.61725 0.63685 0.64189 0.66743 0.68790 0.74906 0.75903 0.77914 0.79718 0.83183 0.85110 0.89495 0.92936 0.93770 0.94451 0.98044 0.98433 0.99795 1.00343 1.04046 1.06767 1.08700 1.09975 1.11624 1.16557 1.17031 1.19120 1.22415 1.23402 1.25395 1.31005 1.32010 1.46225 1.47983 1.49492 1.67013 22.33175 22.51496 22.56001 22.59122 22.60582 22.64124 22.68333 22.69036 22.71882 22.72809 22.80357 41.48821 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 O 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 -0.457412 -0.022650 -0.463997 -0.566384 -0.553557 0.290754 0.282956 -0.407687 -0.396032 -0.394995 -0.250698 -0.249816 0.236169 0.208594 0.200698 0.258024 0.203485 0.221443 0.221454 0.199379 0.186027 0.233418 0.228376 0.223988 0.223958 0.344502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.112910 0.213519 -0.054706 -0.104875 -0.110659 0.290754 0.282956 -0.022280 -0.162613 -0.166619 -0.026709 -0.025858 0.00000 -7.22247288e-01 4.69540930e-01 3.88197688e-01 1.51825942e+02 -2.28190181e+00 1.23154685e+02 -4.23284726e+00 -3.32668046e+00 7.00301663e+01 -14.7777 -0.0003 0.0002 0.0004 5.8019 10.9446 65.8614 88.2404 138.9955 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 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 65.8061 88.2250 138.9909 165.0304 212.8089 255.0886 267.7314 305.9741 362.5591 422.3226 440.9986 454.5812 466.6888 505.5518 580.1059 615.5585 708.9031 723.8003 749.5453 809.7412 842.8839 870.0712 889.2347 911.2083 946.2247 956.2226 964.5145 984.1741 1025.9376 1038.1984 1053.9882 1080.6693 1114.1335 1123.2506 1139.1764 1172.1144 1185.3126 1194.4565 1195.5328 1218.8333 1240.6764 1253.1135 1275.2735 1302.3838 1309.9925 1337.8074 1353.4217 1373.1282 1381.6653 1410.0207 1439.6160 1453.0183 1457.6547 1469.1110 1477.8876 1489.9427 1590.3595 1613.8736 2919.7354 2943.3163 2958.1098 2965.8543 2970.1744 2993.4490 3017.1405 3032.0153 3050.4020 3106.6154 3112.1134 3133.1248 3155.9788 3573.1681 3.7098 3.5810 2.9274 3.3712 2.0115 2.3872 1.1636 4.0289 3.7628 2.1276 2.4807 3.5404 3.8874 3.5037 3.8545 3.7626 3.2390 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