Gaussian 09 GINC-KIMIK2064 CBGUSER 000258007 EM64L-G09RevD.01 22-Feb-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26824.inp" -scrdir="/scratch/" chk=000258007.chk nprocshared=4 mem=3GB #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 000258007 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 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 14 4 4 8 6 7 10 8 20 11 21 12 11 22 23 13 24 25 13 26 27 15 16 17 28 18 29 19 30 19 31 32 1.4605 1.379 1.2203 1.2205 1.4824 1.4037 1.4709 1.407 1.4004 1.0955 1.3372 1.0937 1.4026 1.4956 1.1068 1.1062 1.398 1.092 1.0963 1.396 1.0949 1.0911 1.3988 1.411 1.4013 1.0831 1.3903 1.0868 1.3949 1.0902 1.4042 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 1 1 1 11 11 22 5 5 13 7 7 9 8 8 13 10 10 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 3 8 8 7 10 10 8 20 20 11 21 21 6 12 12 11 22 23 22 23 23 13 24 24 9 25 25 13 26 26 12 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 117.9771 124.7604 117.6031 117.6365 119.2562 119.4273 121.3138 119.1885 121.009 119.8015 123.3285 114.8083 121.8602 119.1304 119.2406 121.629 103.202 108.673 108.5991 112.4971 112.8946 110.5831 120.6094 119.6624 119.7271 122.8955 123.1101 113.9925 118.7513 120.0148 121.2339 120.3932 119.8848 119.722 125.5007 112.4154 122.0839 118.0943 122.0933 119.8124 118.3979 119.6094 121.9927 120.8672 119.1984 119.9344 120.5783 119.7247 119.697 119.9785 120.2236 119.798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 20 20 5 5 21 21 4 4 6 6 1 1 22 22 23 23 5 5 24 24 8 8 26 26 1 1 16 16 1 1 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 31 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 14 14 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 22 23 15 16 6 12 6 12 8 20 8 20 11 21 11 21 13 24 13 24 4 12 4 12 9 25 9 25 13 26 13 26 7 25 7 25 7 25 12 27 12 27 10 27 10 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 179.4334 59.8202 -60.5296 0.257 -179.7965 179.4173 -0.6606 -0.6409 179.2811 -179.8573 0.5225 -0.4385 179.9413 -138.9599 40.4173 41.6326 -138.9902 0.308 -179.3052 179.7145 0.1013 -179.8087 0.2712 -0.1838 179.8961 179.7009 0.2359 0.3665 -179.0984 -179.8834 0.0494 0.0366 179.9694 176.0903 -4.4003 -66.9669 112.5425 59.0457 -121.4449 0.002 -179.9814 179.615 -0.3684 -0.1738 179.8097 179.8943 -0.1222 179.9507 -0.0847 0.009 179.9736 -179.955 0.0946 -0.0064 -179.9568 -0.015 179.9781 -179.9804 0.0127 0.0096 -179.9752 179.9587 -0.0261 0.0185 179.9932 -179.9745 0.0002 -0.0157 -179.9905 179.969 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 51159 LenC2= 7822 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.03D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00263 0.00599 0.00970 0.01640 0.01767 0.01787 0.01925 0.02008 0.02034 0.02049 0.02057 0.02065 0.02069 0.02082 0.02089 0.02099 0.02105 0.02108 0.02114 0.02115 0.02129 0.02136 0.02155 0.02577 0.03097 0.06773 0.07338 0.10010 0.11295 0.14009 0.14841 0.15839 0.15905 0.16000 0.16000 0.16001 0.16007 0.16013 0.16018 0.16101 0.16179 0.21890 0.21974 0.22002 0.22177 0.22341 0.22956 0.23505 0.23648 0.23771 0.24727 0.25019 0.25032 0.26032 0.27871 0.30761 0.32618 0.33017 0.33156 0.33629 0.34202 0.34244 0.34276 0.34474 0.34686 0.34726 0.34785 0.34832 0.35189 0.35251 0.35886 0.36917 0.38139 0.41204 0.41547 0.41905 0.42024 0.44674 0.45199 0.45545 0.45792 0.46180 0.46453 0.46938 0.48827 0.52320 0.59104 0.68949 0.95184 RFO step: Lambda=-2.06429394D-08. 1 2 0.00080521 0.00000042 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.79248 2.66207 2.43924 2.44003 2.80974 2.68192 2.79137 2.69550 2.66201 2.06819 2.57306 2.07899 2.66536 2.83860 2.10237 2.09572 2.66335 2.06898 2.07428 2.66822 2.06494 2.06866 2.67811 2.67838 2.67455 2.06754 2.66138 2.06810 2.66725 2.07100 2.67843 2.07055 2.06902 2.04788 2.16436 2.05875 2.06007 2.06886 2.06138 2.15294 2.08953 2.11592 2.07773 2.21424 2.00910 2.05985 2.07111 2.07463 2.13744 1.86882 1.89703 1.92729 1.93063 1.94565 1.89404 2.11516 2.09010 2.07792 2.15580 2.12371 2.00352 2.05559 2.09161 2.13598 2.10727 2.09010 2.08582 2.17298 2.00879 2.10141 2.08002 2.11908 2.08406 2.08874 2.07188 2.12257 2.10967 2.07906 2.09445 2.10409 2.08346 2.09563 2.08244 2.10028 2.10046 3.05037 0.96428 -1.11153 0.03876 -3.10642 -3.13742 0.00443 0.00471 -3.13663 -3.13918 0.00138 -0.00014 3.14042 -3.12999 0.01033 0.01430 -3.12857 -0.00139 -3.14059 3.13752 -0.00169 -3.14015 0.00118 0.00246 -3.13940 3.10012 -0.02171 -0.04016 3.12120 3.14066 -0.00108 -0.00067 3.14077 2.27375 -0.88636 -1.94508 1.17798 0.16407 -2.99605 0.00192 -3.13969 3.14115 -0.00047 -0.00088 3.14074 3.14087 -0.00069 3.14069 0.00541 0.00287 -3.13241 -3.14022 0.00031 -0.00205 3.13848 -0.00105 -3.14104 3.13436 -0.00563 -0.00061 3.14115 -3.14111 0.00065 -0.00156 -3.14117 3.13841 -0.00119 0.00240 -3.14117 -3.13935 0.00025 0.00000 0.00001 0.00000 0.00002 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-0.00004 -0.00009 0.00007 0.00007 0.00006 0.00006 -0.00004 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00008 0.00001 0.00005 -0.00003 -0.00006 0.00002 -0.00005 0.00003 2.79249 2.66208 2.43923 2.44004 2.80971 2.68190 2.79133 2.69554 2.66199 2.06820 2.57309 2.07898 2.66536 2.83857 2.10236 2.09573 2.66334 2.06897 2.07428 2.66822 2.06494 2.06866 2.67814 2.67838 2.67453 2.06753 2.66138 2.06811 2.66725 2.07099 2.67842 2.07055 2.06902 2.04797 2.16434 2.05876 2.06009 2.06893 2.06139 2.15286 2.08954 2.11589 2.07776 2.21422 2.00925 2.05971 2.07114 2.07462 2.13743 1.86881 1.89702 1.92730 1.93071 1.94554 1.89408 2.11514 2.09005 2.07800 2.15580 2.12369 2.00354 2.05562 2.09162 2.13595 2.10726 2.09012 2.08581 2.17305 2.00877 2.10136 2.08006 2.11906 2.08405 2.08875 2.07187 2.12257 2.10965 2.07907 2.09446 2.10410 2.08346 2.09563 2.08244 2.10029 2.10045 3.04976 0.96359 -1.11227 0.03955 -3.10564 -3.13767 0.00412 0.00443 -3.13696 -3.13921 0.00129 -0.00032 3.14019 -3.12919 0.01120 0.01526 -3.12755 -0.00113 -3.14013 3.13763 -0.00137 -3.14024 0.00114 0.00242 -3.13938 3.10051 -0.02135 -0.03984 3.12149 3.14089 -0.00095 -0.00049 3.14086 2.27311 -0.88698 -1.94570 1.17739 0.16348 -2.99661 0.00180 -3.13978 3.14082 -0.00076 -0.00097 3.14061 3.14087 -0.00073 3.14065 0.00531 0.00283 -3.13250 -3.14015 0.00039 -0.00199 3.13854 -0.00109 -3.14105 3.13438 -0.00558 -0.00063 3.14112 -3.14113 0.00062 -0.00148 -3.14116 3.13846 -0.00122 0.00235 -3.14116 -3.13940 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003333 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.157232e-08 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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 14 4 4 8 6 7 10 8 20 11 21 12 11 22 23 13 24 25 13 26 27 15 16 17 28 18 29 19 30 19 31 32 1.4777 1.4087 1.2908 1.2912 1.4869 1.4192 1.4771 1.4264 1.4087 1.0944 1.3616 1.1002 1.4105 1.5021 1.1125 1.109 1.4094 1.0949 1.0977 1.412 1.0927 1.0947 1.4172 1.4173 1.4153 1.0941 1.4083 1.0944 1.4114 1.0959 1.4174 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 3 6 6 7 5 5 8 5 5 11 4 4 6 1 1 1 11 11 22 5 5 13 7 7 9 8 8 13 10 10 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 3 8 8 7 10 10 8 20 20 11 21 21 6 12 12 11 22 23 22 23 23 13 24 24 9 25 25 13 26 26 12 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 117.3348 124.0089 117.9578 118.0333 118.5372 118.1081 123.3545 119.7213 121.2334 119.0453 126.8664 115.1128 118.0208 118.6658 118.8678 122.4664 107.0755 108.6916 110.4255 110.617 111.4774 108.5205 121.1898 119.7539 119.0562 123.5184 121.6799 114.793 117.7768 119.8406 122.3826 120.7375 119.7537 119.5088 124.5025 115.0954 120.4017 119.1766 121.4143 119.4081 119.6757 118.7098 121.6144 120.875 119.1216 120.0033 120.5555 119.3737 120.0708 119.3151 120.3373 120.3475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 20 20 5 5 21 21 4 4 6 6 1 1 22 22 23 23 5 5 24 24 8 8 26 26 1 1 16 16 1 1 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 14 14 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 22 23 15 16 6 12 6 12 8 20 8 20 11 21 11 21 13 24 13 24 4 12 4 12 9 25 9 25 13 26 13 26 7 25 7 25 7 25 12 27 12 27 10 27 10 27 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 174.7732 55.2492 -63.6859 2.2207 -177.985 -179.7607 0.2537 0.27 -179.7156 -179.8615 0.0789 -0.0079 179.9325 -179.335 0.5917 0.8195 -179.2537 -0.0794 -179.9428 179.7667 -0.0968 -179.9176 0.0674 0.1407 -179.8743 177.624 -1.2438 -2.3009 178.8313 179.9468 -0.062 -0.0382 179.953 130.2765 -50.7848 -111.4451 67.4936 9.4005 -171.6608 0.1103 -179.8912 179.9747 -0.0269 -0.0504 179.9512 179.9587 -0.0398 179.9485 0.3101 0.1645 -179.4739 -179.9211 0.018 -0.1177 179.8215 -0.0603 -179.9685 179.5855 -0.3227 -0.035 179.9744 -179.9723 0.0371 -0.0896 -179.9759 179.8178 -0.0685 0.1378 -179.976 -179.8717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.352075 0.000000 8.431360 2.162606 0.000000 8.341382 1.220271 1.220474 0.000000 4.768332 4.732992 4.136474 3.772160 0.000000 5.921742 3.572286 2.733931 2.485873 1.403749 0.000000 3.605317 6.034770 5.057196 4.965688 1.470918 2.480386 0.000000 7.090836 2.315775 2.316345 1.482383 2.418447 1.400368 3.761692 0.000000 1.460510 8.441397 7.332676 7.356928 3.862894 4.899334 2.489441 6.184620 0.000000 5.094522 4.945452 4.946168 4.260393 1.407040 2.427162 2.508914 2.778010 4.509758 0.000000 2.316808 7.103528 6.216392 6.080843 2.472491 3.629624 1.337228 4.819920 1.495585 3.051415 0.000000 7.325506 2.736674 3.575775 2.489184 2.820681 2.447121 4.291544 1.402603 6.619680 2.424398 5.155179 0.000000 6.427193 4.130933 4.723530 3.763896 2.436639 2.808627 3.790034 2.408241 5.888962 1.397972 4.412766 1.395964 0.000000 1.379043 10.675368 9.649183 9.635502 6.097036 7.209685 4.848168 8.422283 2.434041 6.459092 3.625941 8.698068 7.798802 0.000000 2.469601 11.281310 10.041162 10.172601 6.743124 7.743329 5.353168 9.050247 2.880480 7.301737 4.328760 9.483044 8.681792 1.398830 0.000000 2.318758 11.541503 10.675933 10.568394 7.021537 8.191948 5.920209 9.307025 3.674448 7.175086 4.613620 9.433257 8.437209 1.411000 2.458536 0.000000 3.706930 12.671076 11.404564 11.559741 8.140280 9.139543 6.754390 10.446296 4.278986 8.663028 5.712430 10.867157 10.038067 2.401355 1.401288 2.808491 0.000000 3.604056 12.890825 11.950878 11.895712 8.360688 9.508777 7.198090 10.657471 4.835568 8.549360 5.920741 10.815185 9.821286 2.406203 2.815473 1.390302 2.423817 0.000000 4.148744 13.415887 12.288191 12.353364 8.858529 9.936471 7.561736 11.178051 5.083522 9.217520 6.387040 11.473199 10.551963 2.775902 2.432042 2.427165 1.394854 1.404228 0.000000 6.096120 3.898719 2.419557 2.688571 2.180593 1.095468 2.708963 2.164699 4.932801 3.428870 3.892638 3.432891 3.903925 7.288260 7.652546 8.374713 9.026851 9.630057 9.925722 0.000000 4.103651 6.238698 4.973111 5.097012 2.170201 2.734373 1.093696 4.093732 2.746327 3.363485 2.127986 4.847148 4.542261 5.176728 5.402052 6.397627 6.781093 7.579903 7.750356 2.595656 0.000000 2.096001 8.570801 7.243209 7.433358 4.284308 5.074426 2.899276 6.416210 1.106810 5.158280 2.174531 7.039976 6.487469 2.712792 2.824697 4.008406 4.166841 5.028318 5.097877 4.885157 2.924546 0.000000 2.094584 8.878117 7.748712 7.786781 4.259853 5.314053 2.855908 6.609336 1.106177 4.873729 2.178906 7.032581 6.268339 2.716413 2.830247 4.012028 4.173297 5.033403 5.104055 5.333387 2.841328 1.819208 0.000000 4.546252 6.015133 6.017019 5.352339 2.166312 3.416106 2.729327 3.869959 4.190646 1.091973 2.845161 3.410645 2.158858 5.875595 6.809048 6.478197 8.121019 7.841196 8.576352 4.333210 3.661939 5.016095 4.491052 0.000000 2.315232 7.223713 6.605555 6.311085 2.761782 3.992181 2.142787 4.976867 2.184473 2.895658 1.096267 5.067141 4.165917 3.691155 4.686023 4.374513 5.995911 5.751453 6.445680 4.451734 3.119113 2.902854 2.954878 2.491129 0.000000 8.367666 2.428400 3.906758 2.696605 3.915415 3.433452 5.386211 2.168483 7.703822 3.423775 6.231516 1.094850 2.175416 9.744349 10.560192 10.430111 11.939823 11.817224 12.516091 4.326430 5.919889 8.120916 8.119867 4.323547 6.084478 0.000000 6.922904 4.799521 5.688689 4.642838 3.423165 3.899733 4.666760 3.400131 6.559458 2.159841 5.112171 2.156295 1.091121 8.272508 9.248246 8.771814 10.564591 10.147095 10.972323 4.995045 5.473849 7.255141 6.911836 2.483117 4.703632 2.504676 0.000000 2.782657 10.807885 9.440236 9.660580 6.361858 7.256668 4.909957 8.612761 2.606290 7.080678 4.099222 9.165702 8.469452 2.177058 1.083056 3.447266 2.155383 3.898456 3.408488 7.057701 4.758946 2.367566 2.372991 6.705448 4.694711 10.257311 9.127575 0.000000 2.495745 11.232828 10.551527 10.334494 6.822518 8.030325 5.901130 9.032779 3.955667 6.796314 4.565471 9.023278 7.969538 2.165061 3.432012 1.086829 3.894998 2.171463 3.424152 8.334357 6.542895 4.423224 4.425702 6.047439 4.075549 9.968550 8.204729 4.333758 0.000000 4.611181 13.249011 11.860300 12.103660 8.784666 9.707738 7.351058 11.054587 4.946162 9.408265 6.429188 11.564397 10.796879 3.390450 2.154703 3.898706 1.090224 3.412185 2.156824 9.498686 7.229245 4.706815 4.713672 8.920275 6.838932 12.649791 11.375154 2.471621 4.985217 0.000000 4.468547 13.627271 12.787004 12.675604 9.151442 10.325149 8.070665 11.413770 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1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85935 0.94354 0.90277 0.99512 1.15303 1.29913 0.18448 0.34925 0.46360 1.13260 0.85893 0.98219 0.90715 1.01484 1.24436 1.09040 0.22424 0.36438 0.36391 1.13260 0.85893 0.98217 0.90563 1.35154 0.93845 1.06022 0.42290 0.18472 0.34627 1.15950 0.83052 0.90135 0.56197 1.00920 0.98531 0.98811 0.14721 0.10755 0.27703 1.17435 0.81391 0.76064 0.39717 0.91807 0.90804 0.78692 -0.16070 -0.20830 0.12941 1.17434 0.81395 0.75058 0.58708 0.90445 0.94582 0.78190 0.13729 0.22774 0.21184 1.17433 0.81402 0.75043 0.51337 0.91897 0.92222 0.79726 0.02224 0.15020 0.23894 1.17437 0.81391 0.76833 0.35707 0.84513 0.90524 0.83669 -0.07317 -0.15243 0.18196 1.17436 0.81411 0.74724 0.65206 0.82075 0.83323 0.95844 0.08019 0.09140 0.18384 1.17439 0.81397 0.75643 0.55778 0.93557 0.90390 0.77768 0.17739 0.10327 0.21529 1.17442 0.81396 0.75911 0.50739 0.91085 0.91689 0.77226 0.00857 0.14940 0.21079 1.17436 0.81404 0.75449 0.56275 0.95697 0.89723 0.77246 0.15419 0.09947 0.18883 1.17438 0.81409 0.75580 0.51931 0.91092 0.93236 0.78022 -0.05845 0.15626 0.20819 1.17443 0.81402 0.78108 0.26380 0.77428 0.95582 0.82275 -0.06146 -0.08423 0.17508 1.17427 0.81417 0.74763 0.50317 0.93229 0.90960 0.81993 0.04759 0.14285 0.27795 1.17432 0.81410 0.75087 0.53538 0.92554 0.92004 0.79601 0.06207 0.18107 0.23708 1.17439 0.81410 0.75512 0.52186 0.91771 0.93235 0.76685 0.00289 0.11029 0.22608 1.17440 0.81414 0.75803 0.50152 0.92825 0.92457 0.76430 0.01865 0.07685 0.23436 1.17436 0.81418 0.75282 0.51478 0.94098 0.90184 0.78827 0.15407 -0.01071 0.23025 0.50691 0.20103 0.51610 0.24805 0.51197 0.25802 0.51242 0.26026 0.51613 0.22216 0.50927 0.21490 0.50685 0.20722 0.51594 0.24278 0.52124 0.22496 0.51499 0.22803 0.51881 0.25342 0.51875 0.25012 0.51941 0.24809 3.9188 1.0881 -2.0860 4.5708 -137.2840 -100.8244 -115.1665 -15.3385 9.4448 3.2059 -19.5257 16.9339 2.5918 -15.3385 9.4448 3.2059 286.0224 13.0142 -52.4326 13.9770 63.4456 -70.5612 -16.2866 0.7918 -28.9545 3.4279 -13780.4072 -820.6099 -314.6997 -313.5758 564.3197 -31.1948 66.5280 54.1920 63.1663 -2167.9308 -2360.0210 -205.7784 157.7510 83.7514 20.8657 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.553027 0.000000 8.488392 2.279866 0.000000 8.439024 1.290791 1.291210 0.000000 4.811242 4.826971 4.190204 3.797454 0.000000 5.973708 3.647812 2.771121 2.490893 1.419213 0.000000 3.547135 6.122530 5.076487 4.979282 1.477128 2.489790 0.000000 7.204820 2.382520 2.383807 1.486850 2.445584 1.408677 3.785031 0.000000 1.477716 8.644870 7.467542 7.486093 3.923258 5.004655 2.523725 6.305166 0.000000 5.242142 5.016979 5.010988 4.276687 1.426398 2.440549 2.556055 2.789855 4.581405 0.000000 2.396576 7.353091 6.429998 6.264458 2.539525 3.780238 1.361603 4.978161 1.502125 3.080019 0.000000 7.516694 2.774584 3.652233 2.495003 2.869749 2.471207 4.346260 1.410450 6.751802 2.452386 5.297624 0.000000 6.625174 4.185215 4.799866 3.777943 2.470463 2.825304 3.842224 2.416443 5.987340 1.409386 4.486968 1.411961 0.000000 1.408707 10.876547 9.685023 9.728724 6.161573 7.267308 4.824196 8.542921 2.465737 6.639887 3.713394 8.908533 8.028217 0.000000 2.500921 11.433481 10.053300 10.230700 6.793566 7.788496 5.357768 9.133591 2.894041 7.434885 4.367998 9.632211 8.843516 1.417195 0.000000 2.384729 11.806794 10.723167 10.704843 7.132308 8.277601 5.904189 9.486229 3.737097 7.455783 4.770209 9.746304 8.791689 1.417336 2.459729 0.000000 3.766118 12.821868 11.388127 11.609177 8.203610 9.181736 6.765344 10.534327 4.308328 8.831490 5.774598 11.040872 10.239280 2.442781 1.415309 2.824453 0.000000 3.688099 13.147755 11.974049 12.020591 8.479258 9.591985 7.198191 10.833870 4.907284 8.843916 6.078279 11.134324 10.189577 2.443106 2.831780 1.408344 2.441332 0.000000 4.236031 13.625411 12.287534 12.443744 8.961261 10.005577 7.578340 11.318370 5.146761 9.466705 6.510017 11.733633 10.854997 2.830625 2.458767 2.453962 1.411450 1.417367 0.000000 6.106090 3.957893 2.411831 2.675971 2.196079 1.094441 2.716584 2.163141 5.056637 3.447093 4.078081 3.447242 3.919168 7.293197 7.667496 8.370861 9.021321 9.617016 9.917185 0.000000 3.854101 6.219169 4.793424 4.980180 2.184401 2.634010 1.100155 4.040113 2.722843 3.497002 2.114658 4.894367 4.654812 4.957087 5.279200 6.121713 6.643634 7.321893 7.556449 2.391735 0.000000 2.115440 9.207035 8.062566 8.066654 4.515064 5.610690 3.199566 6.876709 1.112529 5.070051 2.161248 7.270231 6.456510 2.707232 2.779588 4.026471 4.125348 5.041702 5.091405 5.681563 3.418088 0.000000 2.134804 8.598624 7.166367 7.373124 4.144551 4.970790 2.667957 6.351697 1.109007 5.080118 2.169363 7.012158 6.445348 2.793073 2.888693 4.113124 4.246347 5.149017 5.213254 4.782711 2.399104 1.803174 0.000000 4.721677 6.085384 6.084978 5.371457 2.187097 3.436779 2.796290 3.884608 4.245680 1.094857 2.799294 3.435434 2.164237 6.098496 6.979711 6.821226 8.341287 8.205328 8.890226 4.363326 3.872689 4.652302 4.952957 0.000000 2.636443 7.597373 6.983740 6.626437 2.835198 4.228800 2.151429 5.225298 2.200926 2.830500 1.097661 5.249771 4.199580 3.971648 4.810617 4.825136 6.164754 6.171967 6.752455 4.753705 3.107467 2.612460 3.114906 2.182544 0.000000 8.581312 2.433569 3.977250 2.695393 3.962088 3.451093 5.438169 2.171912 7.840010 3.455391 6.378723 1.092720 2.200070 9.978464 10.720641 10.783927 12.128567 12.178503 12.805956 4.330228 5.959192 8.344201 8.103221 4.353089 6.281453 0.000000 7.158862 4.848352 5.772994 4.662350 3.457572 3.919962 4.724842 3.412739 6.650513 2.171646 5.159052 2.171319 1.094688 8.550640 9.442014 9.210163 10.812978 10.607356 11.348911 5.013854 5.623184 7.058988 7.229480 2.484394 4.664361 2.536562 0.000000 2.794669 10.912396 9.447867 9.688477 6.382165 7.285627 4.924127 8.653879 2.589450 7.140969 4.078486 9.239198 8.540534 2.195869 1.094093 3.458971 2.172747 3.925724 3.442486 7.089691 4.728492 2.297675 2.385611 6.789854 4.675105 10.330055 9.208413 0.000000 2.560088 11.549451 10.630941 10.512026 6.958031 8.139476 5.882294 9.254718 4.034011 7.128720 4.762661 9.399808 8.394847 2.167205 3.440753 1.094394 3.918603 2.190208 3.455039 8.338627 6.233358 4.470982 4.534667 6.446493 4.649900 10.397252 8.732040 4.352040 0.000000 4.663391 13.351002 11.813230 12.114590 8.825075 9.727299 7.363736 11.103690 4.959401 9.534160 6.457051 11.684323 10.942119 3.432814 2.171141 3.920364 1.095925 3.437233 2.177209 9.484817 7.137233 4.645985 4.765406 9.096363 6.925301 12.776028 11.557404 2.485896 5.014458 0.000000 4.551572 13.904893 12.804293 12.810075 9.278224 10.409252 8.062171 11.606480 5.867677 9.555467 6.936253 11.842093 10.860059 3.433507 3.927454 2.167432 3.436523 1.095688 2.183065 10.476133 8.235194 6.045272 6.149501 8.874204 6.937352 12.861280 11.213833 5.021408 2.519568 4.346536 0.000000 5.330576 14.696978 13.319133 13.506625 10.048805 11.077170 8.656851 12.398584 6.219388 10.560651 7.598473 12.827021 11.948874 3.925502 3.450278 3.445678 2.179917 2.185359 1.094876 10.959724 8.601085 6.116466 6.242611 9.975938 7.837621 13.899962 12.435208 4.343541 4.363126 2.512481 2.519563 0.000000 1.3335702 0.0965983 0.0923834 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 51159 LenC2= 7763 LenP2D= 25054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -858.190979185303 -858.245047991381 -0.054068806079 -851.114843288401 7.130204702980 -858.241020680197 -7.126177391796 -858.509307681928 -0.268287001731 -858.416502781687 0.092804900241 -858.552126434235 -0.135623652548 -858.579673518973 -0.027547084738 -858.585223478464 -0.005549959491 -858.587893883830 -0.002670405365 -858.587987647600 -0.000093763771 -858.587990861549 -0.000003213949 -858.588046533213 -0.000055671664 -858.588045986455 0.000000546758 -858.588046665087 -0.000000678632 -858.588046792087 -0.000000127000 -858.588046847027 -0.000000054941 -858.588046853529 -0.000000006502 -858.588046853888 -0.000000000358 -858.588046853903 -0.000000000015 -858.588046853924 -0.000000000020 -858.588046854 21 8.555735218464e+02 -4.420964325255e+03 1.497476411284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54178124e+00 4.28102827e-01 -8.20678113e-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 8 8 8 7 6 6 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 -0.010330909 0.002683000 0.000001117 -0.083027488 0.047693381 0.005254280 0.016792815 -0.091010108 0.025400385 0.054264916 0.035689617 -0.025128460 0.006008969 -0.004798781 -0.000803278 -0.005493666 -0.009113895 0.001246203 -0.018242046 -0.003640467 -0.002834377 0.007390103 0.004223805 -0.002858989 0.006014304 0.007102947 0.002776378 0.005789539 0.007380669 -0.001643413 0.012036818 0.001168432 -0.001175871 -0.014902933 0.003149885 0.002718453 0.000139543 0.009672241 -0.002119769 0.000033547 0.012959362 0.003339289 -0.001265037 -0.003108623 -0.000899558 0.001276551 -0.002099847 -0.000437164 0.004219122 -0.009883557 -0.002317633 0.008256105 0.008473767 0.002844568 0.010747467 -0.000466953 0.000637335 -0.000789976 0.000876861 -0.000173269 0.003430471 -0.004872666 0.001350288 -0.001337111 -0.004350240 -0.001214573 -0.001938668 -0.004631125 -0.001437312 0.001917494 0.000012203 -0.001527562 -0.002279678 -0.000180149 0.000613234 0.000373981 -0.001630657 0.000162548 -0.000575050 0.002217783 -0.000933071 -0.004801566 -0.005278908 -0.001762277 -0.003142211 0.003259233 0.000634887 0.001660866 -0.003419966 -0.000781671 0.002253162 0.002954917 0.000950630 0.005520568 -0.001032160 0.000118653 0.091010108 0.016290503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.610163065659 -858.610212132330 -0.000049066670 -858.610212245289 -0.000000112959 -858.610212281867 -0.000000036578 -858.610212349904 -0.000000068037 -858.610212380132 -0.000000030228 -858.610212381097 -0.000000000965 -858.610212381171 -0.000000000073 -858.610212381170 0.000000000001 -858.610212381 9 8.544785901059e+02 -4.384663072365e+03 1.480019709083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85932 0.94641 0.91066 0.97970 1.19885 1.24381 0.19267 0.39597 0.41207 1.13276 0.85882 0.99165 0.93071 0.94454 1.27508 1.06561 0.22292 0.40489 0.37652 1.13276 0.85882 0.99156 0.93012 1.33934 0.90136 1.04490 0.43602 0.20431 0.36575 1.15967 0.83046 0.89538 0.64771 0.97810 0.96581 0.96221 0.12566 0.11292 0.29970 1.17439 0.81394 0.76025 0.41316 0.91225 0.90628 0.77742 -0.14362 -0.31636 0.16190 1.17436 0.81395 0.75180 0.59790 0.90543 0.95031 0.76371 0.14430 0.20210 0.21755 1.17441 0.81399 0.75653 0.52026 0.90975 0.92206 0.77672 0.02756 0.18162 0.24103 1.17440 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0.27404 0.51320 0.26455 0.51609 0.24594 0.51468 0.24764 0.50626 0.20429 0.51388 0.24594 0.51739 0.23488 0.51177 0.23801 0.51605 0.25953 0.51582 0.25568 0.51559 0.25523 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 O O O N C C 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 -0.271800 -0.203508 -0.204944 0.022358 0.540385 -0.521398 -0.323923 0.365246 -0.379365 -0.395340 -0.174528 -0.367922 -0.197534 0.366700 -0.346344 -0.373670 -0.225472 -0.197072 -0.254841 0.287271 0.231563 0.216555 0.222253 0.237976 0.237677 0.289449 0.240179 0.247732 0.250226 0.224413 0.228494 0.229183 0.00000 1.47265484e+00 8.05498411e-01 9.34241357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7431 2.0474 2.3746 4.8828 -136.7042 -104.1356 -113.2063 -19.6984 -6.7913 -3.8292 -18.6888 13.8797 4.8091 -19.6984 -6.7913 -3.8292 296.8324 28.6786 9.5557 7.6256 86.9129 44.2546 -6.2465 2.5844 17.0668 -13.5182 -14126.9007 -864.5495 -337.5563 -555.3233 -646.8683 -77.9244 -43.7309 -178.1953 -37.9802 -2328.7671 -2343.8150 -205.7197 -219.6061 -105.8669 24.8824 0 -858.6102124 8.352E-9 1.074E-5 -13.8946868,10.3192465,3.5754403,-14.6452937,-5.0491319,-2.8469223 C01 [X(C15H13N1O3)] 1.4726548 0.8054984 0.9342414 @ -0.000007057 -0.000015998 -0.000018247 -0.000001978 -0.000000426 -0.000000563 0.000002189 -0.000017943 -0.000011222 -0.000001288 0.000023441 0.000007308 -0.000006034 -0.000031935 -0.000008846 -0.000012154 0.000011437 0.000001433 -0.000040921 -0.000003899 -0.000000762 0.000017175 -0.000001485 0.000002552 -0.000003891 0.000026822 0.000011744 0.000002077 0.000027483 0.000016149 0.000029829 -0.000003693 0.000002728 -0.000000834 -0.000003802 0.000001294 -0.000000522 -0.000005128 0.000003422 -0.000009869 0.000018673 0.000002840 0.000025812 -0.000012989 -0.000010947 0.000008332 -0.000003834 0.000009550 -0.000005883 -0.000003196 0.000002186 -0.000002237 -0.000000204 0.000003913 -0.000004151 0.000003513 -0.000007721 0.000004551 0.000001111 -0.000004530 0.000017814 0.000000391 0.000004099 0.000000419 -0.000006740 -0.000005599 -0.000010943 -0.000002884 -0.000007774 0.000009054 -0.000008462 -0.000006988 -0.000010559 -0.000000308 0.000009010 0.000000210 -0.000000045 0.000006967 -0.000002374 -0.000003270 0.000008568 0.000005413 0.000000944 -0.000003550 -0.000001921 0.000006238 0.000002877 -0.000000208 -0.000000542 -0.000006776 -0.000000572 0.000004151 0.000000638 0.000000522 0.000002578 -0.000003750 242.16539999999986 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258007 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27709.inp" -scrdir="/scratch/" chk=000258007-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258007 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 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 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 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| 0.000071 0.000029 0.085130 0.030098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.696383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.5545389316 216 508 216 67 67 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 32 32 32 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.553028 0.000000 8.488393 2.279866 0.000000 8.439024 1.290791 1.291211 0.000000 4.811243 4.826972 4.190204 3.797453 0.000000 5.973707 3.647813 2.771122 2.490893 1.419213 0.000000 3.547136 6.122531 5.076488 4.979282 1.477128 2.489790 0.000000 7.204821 2.382520 2.383808 1.486850 2.445584 1.408677 3.785031 0.000000 1.477716 8.644870 7.467542 7.486092 3.923258 5.004655 2.523725 6.305166 0.000000 5.242142 5.016980 5.010989 4.276688 1.426398 2.440550 2.556055 2.789855 4.581404 0.000000 2.396576 7.353091 6.429998 6.264459 2.539526 3.780238 1.361603 4.978161 1.502125 3.080019 0.000000 7.516694 2.774584 3.652233 2.495002 2.869748 2.471207 4.346259 1.410450 6.751801 2.452386 5.297624 0.000000 6.625175 4.185215 4.799866 3.777943 2.470463 2.825304 3.842224 2.416443 5.987340 1.409386 4.486968 1.411961 0.000000 1.408707 10.876548 9.685023 9.728724 6.161573 7.267307 4.824196 8.542921 2.465738 6.639886 3.713394 8.908532 8.028217 0.000000 2.500921 11.433481 10.053300 10.230700 6.793566 7.788496 5.357769 9.133591 2.894041 7.434885 4.367998 9.632211 8.843516 1.417196 0.000000 2.384729 11.806795 10.723168 10.704843 7.132308 8.277601 5.904190 9.486229 3.737097 7.455783 4.770209 9.746304 8.791689 1.417335 2.459729 0.000000 3.766117 12.821868 11.388127 11.609177 8.203611 9.181735 6.765344 10.534327 4.308328 8.831490 5.774598 11.040871 10.239280 2.442782 1.415309 2.824453 0.000000 3.688099 13.147755 11.974049 12.020591 8.479258 9.591985 7.198191 10.833870 4.907284 8.843915 6.078278 11.134323 10.189577 2.443106 2.831780 1.408344 2.441332 0.000000 4.236031 13.625412 12.287534 12.443744 8.961262 10.005577 7.578340 11.318370 5.146762 9.466705 6.510017 11.733633 10.854997 2.830625 2.458767 2.453961 1.411451 1.417366 0.000000 6.106091 3.957893 2.411830 2.675971 2.196080 1.094441 2.716584 2.163141 5.056637 3.447094 4.078081 3.447241 3.919168 7.293197 7.667496 8.370862 9.021321 9.617016 9.917185 0.000000 3.854101 6.219169 4.793424 4.980180 2.184402 2.634009 1.100155 4.040113 2.722843 3.497002 2.114658 4.894367 4.654812 4.957087 5.279200 6.121714 6.643634 7.321894 7.556450 2.391735 0.000000 2.115440 9.207035 8.062566 8.066654 4.515065 5.610690 3.199567 6.876709 1.112530 5.070052 2.161249 7.270231 6.456510 2.707233 2.779588 4.026471 4.125348 5.041702 5.091405 5.681563 3.418088 0.000000 2.134803 8.598624 7.166367 7.373123 4.144551 4.970789 2.667957 6.351697 1.109007 5.080118 2.169363 7.012157 6.445347 2.793073 2.888693 4.113124 4.246347 5.149017 5.213255 4.782711 2.399104 1.803174 0.000000 4.721677 6.085384 6.084979 5.371457 2.187097 3.436779 2.796289 3.884608 4.245680 1.094857 2.799294 3.435435 2.164238 6.098496 6.979711 6.821225 8.341287 8.205327 8.890226 4.363326 3.872688 4.652302 4.952956 0.000000 2.636444 7.597374 6.983740 6.626437 2.835198 4.228800 2.151429 5.225298 2.200926 2.830500 1.097661 5.249771 4.199580 3.971648 4.810617 4.825136 6.164754 6.171967 6.752456 4.753705 3.107468 2.612461 3.114906 2.182544 0.000000 8.581312 2.433569 3.977250 2.695392 3.962088 3.451093 5.438169 2.171912 7.840010 3.455391 6.378723 1.092720 2.200070 9.978464 10.720641 10.783927 12.128567 12.178503 12.805956 4.330227 5.959191 8.344201 8.103220 4.353090 6.281453 0.000000 7.158863 4.848352 5.772994 4.662349 3.457572 3.919962 4.724842 3.412739 6.650514 2.171646 5.159052 2.171319 1.094689 8.550641 9.442015 9.210164 10.812979 10.607356 11.348911 5.013854 5.623184 7.058989 7.229480 2.484395 4.664362 2.536562 0.000000 2.794669 10.912396 9.447868 9.688477 6.382166 7.285627 4.924127 8.653879 2.589450 7.140969 4.078486 9.239198 8.540534 2.195869 1.094093 3.458970 2.172747 3.925724 3.442486 7.089691 4.728493 2.297675 2.385612 6.789853 4.675105 10.330055 9.208414 0.000000 2.560088 11.549452 10.630942 10.512026 6.958032 8.139476 5.882295 9.254718 4.034012 7.128720 4.762662 9.399808 8.394848 2.167205 3.440753 1.094394 3.918604 2.190208 3.455038 8.338628 6.233359 4.470983 4.534668 6.446493 4.649901 10.397253 8.732041 4.352040 0.000000 4.663391 13.351002 11.813230 12.114590 8.825076 9.727299 7.363736 11.103690 4.959401 9.534160 6.457051 11.684323 10.942120 3.432814 2.171141 3.920363 1.095924 3.437232 2.177209 9.484817 7.137234 4.645985 4.765406 9.096363 6.925301 12.776028 11.557405 2.485896 5.014458 0.000000 4.551572 13.904893 12.804293 12.810074 9.278224 10.409252 8.062171 11.606480 5.867678 9.555466 6.936253 11.842093 10.860059 3.433507 3.927455 2.167432 3.436524 1.095688 2.183065 10.476133 8.235194 6.045272 6.149501 8.874204 6.937352 12.861280 11.213833 5.021408 2.519567 4.346536 0.000000 5.330576 14.696979 13.319133 13.506625 10.048805 11.077170 8.656851 12.398584 6.219389 10.560651 7.598473 12.827021 11.948874 3.925502 3.450279 3.445678 2.179918 2.185360 1.094877 10.959725 8.601086 6.116466 6.242611 9.975938 7.837621 13.899962 12.435209 4.343541 4.363126 2.512481 2.519563 0.000000 C15H13NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,13,11,10,7,12,15,16,9,6,5,8,14,4,2,3,1/E:(2,3)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:32OO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s4s6;s1;s5;s7s9;s8;s10s12;s1;s14;s14;s15;s16;s17s18;s6;s7;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3335701 0.0965983 0.0923834 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= 51159 LenC2= 7763 LenP2D= 25054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -858.209149254610 -858.272861101405 -0.063711846796 -847.990608547746 10.282252553659 -858.257564491812 -10.266955944065 -857.121433466204 1.136131025607 -858.583228157948 -1.461794691744 -858.596996689093 -0.013768531145 -858.595063716589 0.001932972504 -858.605814153182 -0.010750436593 -858.610042604734 -0.004228451552 -858.610091421261 -0.000048816527 -858.610098039252 -0.000006617991 -858.610178822911 -0.000080783659 -858.610177065358 0.000001757553 -858.610179917881 -0.000002852522 -858.610179924744 -0.000000006864 -858.610179957192 -0.000000032447 -858.610180014031 -0.000000056840 -858.610180016108 -0.000000002077 -858.610180016216 -0.000000000108 -858.610180016264 -0.000000000048 -858.610180016263 0.000000000000 -858.610180016 22 8.544788220030e+02 -4.384663508528e+03 1.480019967577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753469. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 7.83D+02 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 5.31D+02 7.98D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.12D+00 1.08D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 1.30D-03 4.88D-03. 76 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 2.31D-07 4.93D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 1.90D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 5.12D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.672 2.878 168.204 6.595 10.101 95.257 578.164 24.654 391.397 22.613 25.165 164.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1703.900S 2018-02-22T13:31:48.000+01:00 -18.80477 -18.80476 -18.79814 -14.21527 -9.98246 -9.97308 -9.96937 -9.95349 -9.94436 -9.94310 -9.94240 -9.94178 -9.93489 -9.93252 -9.91329 -9.91208 -9.91169 -9.90713 -9.90520 -1.11399 -0.97308 -0.95864 -0.82618 -0.77938 -0.76462 -0.73859 -0.71719 -0.68290 -0.67616 -0.65009 -0.63781 -0.58083 -0.56844 -0.55196 -0.53798 -0.51696 -0.50346 -0.48705 -0.47270 -0.46428 -0.46251 -0.44901 -0.43938 -0.43654 -0.41930 -0.41748 -0.40596 -0.40162 -0.38340 -0.37903 -0.36687 -0.35879 -0.35265 -0.34040 -0.33366 -0.32668 -0.31752 -0.29965 -0.28800 -0.28223 -0.27323 -0.26504 -0.26095 -0.24263 -0.23209 -0.22971 -0.19915 -0.14303 -0.09560 -0.06075 -0.04274 -0.03051 -0.01161 0.04770 0.05211 0.07385 0.07901 0.08042 0.08963 0.09890 0.10335 0.10850 0.12268 0.12893 0.13094 0.13880 0.14956 0.15262 0.15498 0.15984 0.16777 0.17021 0.18664 0.19330 0.20574 0.21053 0.22090 0.22695 0.23754 0.24323 0.24712 0.25540 0.26148 0.26878 0.27446 0.28318 0.28975 0.29357 0.30160 0.30532 0.30974 0.31272 0.32921 0.33338 0.33861 0.34154 0.34763 0.35291 0.35672 0.36188 0.36442 0.37121 0.37547 0.38009 0.38582 0.38910 0.39540 0.39881 0.41383 0.41592 0.42169 0.43492 0.43726 0.44598 0.45272 0.46573 0.47355 0.47716 0.48660 0.49318 0.52706 0.53198 0.54046 0.54334 0.55101 0.59062 0.59756 0.59904 0.61218 0.61792 0.63119 0.63366 0.65043 0.65432 0.67114 0.68007 0.70214 0.71058 0.72934 0.74540 0.76960 0.81676 0.82737 0.84201 0.86101 0.87428 0.89702 0.90162 0.91014 0.92817 0.93641 0.94679 0.95240 0.96694 0.98948 1.01063 1.04030 1.04461 1.06070 1.09114 1.11171 1.12638 1.16565 1.17114 1.20521 1.26832 1.27384 1.29435 1.30040 1.32600 1.36585 1.40352 1.44437 1.48630 1.54177 1.73686 1.78880 22.25569 22.28040 22.45541 22.51818 22.52393 22.53049 22.54901 22.59427 22.62108 22.62602 22.66521 22.68185 22.72250 22.74874 22.76584 31.33744 41.44422 41.54820 41.55588 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 O O O N C C 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 -0.271794 -0.203505 -0.204963 0.022341 0.540418 -0.521308 -0.323894 0.365288 -0.379409 -0.395397 -0.174470 -0.368007 -0.197500 0.366747 -0.346323 -0.373748 -0.225482 -0.197047 -0.254821 0.287229 0.231510 0.216571 0.222260 0.237992 0.237645 0.289490 0.240159 0.247705 0.250241 0.224424 0.228476 0.229169 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 18 19 O O O N C C C C C C C C C C C C C C C -0.271794 -0.203505 -0.204963 0.022341 0.540418 -0.234079 -0.092384 0.365288 0.059422 -0.157405 0.063176 -0.078516 0.042660 0.366747 -0.098618 -0.123507 -0.001058 0.031429 -0.025652 0.00000 -1.50405255e+00 9.05322607e-01 -7.79936601e-01 3.28672424e+02 2.87777509e+00 1.68204052e+02 6.59462651e+00 1.01005207e+01 9.52567848e+01 -12.2811 -4.4024 -1.4458 -0.0006 0.0004 0.0007 13.8594 27.3668 33.8788 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 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 13.6315 27.3502 33.8671 52.8148 74.6971 87.7853 133.2129 151.6722 166.8385 182.8553 230.3617 255.1058 280.1342 353.9936 371.4849 412.0193 425.4970 429.1429 442.9927 502.5414 525.2415 528.1792 586.4589 609.7197 627.3106 667.2919 681.6343 692.2719 703.1452 757.9659 764.5864 784.0503 816.2733 821.7945 844.4925 889.4378 893.5278 934.6096 947.4769 958.7642 961.2068 983.2471 983.4757 986.9443 987.7441 994.6502 1001.5951 1022.2338 1083.3168 1089.2839 1090.9168 1122.4733 1167.3654 1177.8017 1180.0936 1193.6219 1209.4680 1212.5566 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