Gaussian 09 GINC-KIMIK2077 CBGUSER 000221301 EM64L-G09RevD.01 30-Nov-2017 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 198.15589999999992 0 1 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20316.inp" -scrdir="/scratch/" chk=000221301.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 000221301 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 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 6 3 6 8 4 17 18 5 19 20 10 21 22 7 9 23 24 11 12 13 25 26 27 28 29 14 30 15 31 32 33 34 16 35 16 36 37 1.2178 1.4902 1.4188 1.4469 1.5374 1.1126 1.115 1.5336 1.1091 1.1069 1.5266 1.1078 1.1083 1.5154 1.5355 1.1095 1.1101 1.4073 1.4083 1.5244 1.1094 1.1102 1.0962 1.0961 1.0966 1.3954 1.0923 1.3959 1.088 1.0958 1.0971 1.0957 1.3988 1.0898 1.3979 1.0892 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 6 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 10 10 21 1 1 2 6 6 6 9 9 23 2 2 11 7 7 7 13 13 25 5 5 5 27 27 28 8 8 14 8 8 15 9 9 9 32 32 33 11 11 16 12 12 16 14 14 15 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 4 17 18 17 18 18 5 19 20 19 20 20 10 21 22 21 22 22 2 7 7 9 23 24 23 24 24 11 12 12 13 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 32 33 34 33 34 34 16 35 35 16 36 36 15 37 37 121.4959 116.7905 121.273 111.1554 109.6009 109.3974 111.0143 109.9844 105.5281 111.0983 109.6923 110.4743 110.1106 110.1519 105.151 111.4952 110.1007 109.9584 109.6295 109.557 105.9473 120.0292 123.0773 116.8859 110.5782 110.7871 109.703 109.8047 109.9036 105.9623 120.7412 119.305 119.9538 111.6352 109.5883 109.5312 110.4071 110.4606 105.0072 111.1959 111.7728 111.653 107.3789 107.3125 107.2829 119.5716 120.3127 120.0896 119.6477 120.5048 119.8443 111.888 110.8286 111.9072 107.1835 107.5851 107.197 120.6409 119.4437 119.9153 120.5384 119.5398 119.921 119.644 120.1575 120.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 2 2 2 6 6 6 23 23 23 24 24 24 2 2 12 12 2 2 11 11 7 7 7 25 25 25 26 26 26 8 8 30 30 8 8 31 31 11 11 35 35 12 12 36 36 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 17 18 4 17 18 1 7 1 7 11 12 11 12 5 19 20 5 19 20 5 19 20 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 9 23 24 9 23 24 13 25 26 13 25 26 13 25 26 14 30 14 30 15 31 15 31 32 33 34 32 33 34 32 33 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 37 85.2914 -37.7997 -153.0557 -87.1816 149.7273 34.4712 -174.4645 6.5074 -2.3278 178.6441 137.2983 -42.7457 -35.1926 144.7633 -178.5926 59.4344 -56.0298 -56.3168 -178.2898 66.246 60.0975 -61.8755 -177.3397 -179.9265 58.1635 -58.2066 -58.1972 179.8927 63.5227 57.3245 -64.5855 179.0444 179.7591 -60.2499 59.9335 -58.0589 61.9321 -177.8845 57.807 177.798 -62.0186 -7.3788 -129.359 114.0008 171.617 49.6368 -67.0034 178.2629 -59.1008 55.5986 -59.1814 63.4548 178.1543 57.0021 179.6383 -65.6622 -179.7574 2.0987 0.2869 -177.857 179.4857 -1.1637 -0.5579 178.7927 -60.5113 179.9188 60.3189 177.322 57.7521 -61.8478 61.6201 -57.9499 -177.5498 0.2746 -179.6344 178.4228 -1.4862 0.2711 179.9428 -179.0838 0.5879 -0.5619 179.8259 179.3467 -0.2655 0.2859 179.8979 -179.3846 0.2275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8711 LenP2D= 28105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00267 0.00316 0.00344 0.00415 0.00434 0.00527 0.00726 0.00998 0.01598 0.01897 0.02020 0.02096 0.02101 0.02110 0.02116 0.02131 0.02132 0.02160 0.03514 0.03526 0.03563 0.03568 0.04230 0.04447 0.04762 0.04816 0.04835 0.05382 0.05406 0.05500 0.05510 0.05552 0.05568 0.08248 0.08263 0.08351 0.09290 0.09555 0.12113 0.12145 0.12209 0.12885 0.12999 0.14920 0.15835 0.15973 0.15999 0.16000 0.16000 0.16001 0.16004 0.16013 0.16036 0.16109 0.20905 0.21717 0.21883 0.21900 0.21984 0.22117 0.22485 0.23206 0.23938 0.24532 0.25266 0.25578 0.28756 0.28963 0.29151 0.29642 0.29856 0.30948 0.32172 0.32385 0.32482 0.32527 0.32643 0.32673 0.32705 0.32786 0.32841 0.32996 0.33945 0.34017 0.34078 0.34125 0.34142 0.34152 0.34585 0.34784 0.34869 0.34973 0.35174 0.36088 0.38273 0.39740 0.41307 0.42163 0.44842 0.45959 0.46353 0.49383 0.53443 0.78092 RFO step: Lambda=-6.57982934D-08. 1 2 3 0.00174689 0.00000186 0.00000000 0.00000131 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.39553 2.81152 2.66250 2.74159 2.92369 2.08345 2.08750 2.92080 2.09319 2.09528 2.91737 2.09687 2.09647 2.90992 2.91504 2.09822 2.09472 2.67927 2.67896 2.91598 2.08737 2.08959 2.08866 2.09049 2.09009 2.66649 2.06421 2.66895 2.07066 2.09201 2.08849 2.09197 2.67297 2.07060 2.67091 2.07076 2.07015 2.13623 2.04415 2.09949 1.97365 1.91111 1.89519 1.92217 1.89956 1.85835 1.95736 1.90177 1.91283 1.91494 1.91398 1.86040 1.96562 1.91105 1.90668 1.91157 1.91004 1.85562 2.12637 2.11428 2.04234 1.95734 1.90659 1.92313 1.90594 1.91424 1.85362 2.10860 2.09144 2.08308 1.95338 1.90287 1.90507 1.92909 1.92533 1.84476 1.94476 1.93850 1.93623 1.88143 1.88202 1.87820 2.09504 2.08716 2.10079 2.10032 2.09520 2.08734 1.94519 1.93722 1.94270 1.87870 1.87871 1.87828 2.10533 2.08332 2.09452 2.09947 2.08630 2.09732 2.08302 2.10044 2.09970 1.63112 -0.51941 -2.54190 -1.42317 2.70948 0.68700 -3.08938 0.07300 -0.03778 3.12459 2.23169 -0.89826 -0.82454 2.32870 3.09753 0.97398 -1.05561 -1.04124 3.11839 1.08880 0.98985 -1.13371 3.11989 -3.13853 1.01335 -1.01228 -1.02253 3.12935 1.10372 1.01527 -1.11603 3.14151 3.13620 -1.04907 1.03908 -1.01597 1.08194 -3.11310 1.01186 3.10978 -1.08526 0.11678 -1.99871 2.25446 -3.04544 1.12225 -0.90776 -3.11918 -0.97959 1.02765 -1.00331 1.13627 -3.13967 1.02129 -3.12231 -1.11507 -3.12370 0.03923 0.00630 -3.11395 3.11547 -0.05361 -0.01465 3.09945 -1.04633 -3.14021 1.05128 3.11226 1.01838 -1.07331 1.07843 -1.01545 -3.10714 0.00586 -3.13735 3.12594 -0.01727 0.01090 3.13815 -3.10333 0.02392 -0.00967 3.13906 3.13355 -0.00090 0.00129 3.13575 -3.12587 0.00859 0.00003 0.00005 -0.00009 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00006 0.00008 -0.00014 0.00010 0.00017 -0.00028 0.00006 -0.00003 -0.00006 0.00000 0.00002 0.00002 0.00011 -0.00015 0.00004 0.00005 -0.00013 0.00008 -0.00011 0.00004 0.00008 0.00011 0.00005 -0.00003 0.00028 0.00021 0.00014 -0.00021 0.00003 -0.00039 -0.00016 0.00229 0.00205 0.00250 0.00226 0.00001 -0.00001 -0.00003 0.00010 0.00008 0.00006 -0.00002 -0.00003 -0.00005 0.00020 0.00022 0.00016 0.00019 0.00022 0.00015 0.00028 0.00030 0.00024 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00017 0.00017 0.00017 0.00107 0.00120 0.00112 0.00084 0.00097 0.00089 0.00145 0.00147 0.00152 0.00124 0.00125 0.00130 0.00126 0.00128 0.00133 -0.00010 -0.00014 0.00015 0.00010 0.00023 0.00000 -0.00002 -0.00024 0.00064 0.00063 0.00067 0.00066 0.00064 0.00068 0.00058 0.00057 0.00061 -0.00015 -0.00012 -0.00010 -0.00007 -0.00011 -0.00005 0.00010 0.00017 0.00002 0.00009 -0.00001 0.00006 0.00011 0.00004 0.00005 -0.00002 2.39561 2.81165 2.66238 2.74144 2.92373 2.08346 2.08743 2.92078 2.09318 2.09526 2.91735 2.09686 2.09646 2.90987 2.91503 2.09824 2.09469 2.67932 2.67903 2.91596 2.08734 2.08962 2.08862 2.09045 2.09004 2.66643 2.06416 2.66889 2.07061 2.09197 2.08845 2.09192 2.67287 2.07060 2.67084 2.07073 2.07011 2.13572 2.04432 2.09981 1.97353 1.91122 1.89534 1.92222 1.89944 1.85829 1.95726 1.90179 1.91279 1.91499 1.91402 1.86043 1.96556 1.91108 1.90671 1.91157 1.91002 1.85565 2.12635 2.11403 2.04261 1.95729 1.90644 1.92333 1.90594 1.91420 1.85366 2.10876 2.09149 2.08288 1.95334 1.90286 1.90506 1.92913 1.92531 1.84481 1.94473 1.93849 1.93621 1.88145 1.88204 1.87822 2.09509 2.08724 2.10065 2.10042 2.09537 2.08706 1.94525 1.93719 1.94264 1.87869 1.87873 1.87830 2.10544 2.08317 2.09457 2.09952 2.08617 2.09740 2.08291 2.10048 2.09978 1.63123 -0.51937 -2.54192 -1.42290 2.70970 0.68714 -3.08959 0.07302 -0.03817 3.12444 2.23398 -0.89621 -0.82204 2.33095 3.09754 0.97397 -1.05564 -1.04115 3.11847 1.08886 0.98983 -1.13374 3.11984 -3.13833 1.01357 -1.01212 -1.02233 3.12957 1.10387 1.01555 -1.11573 -3.14143 3.13636 -1.04891 1.03923 -1.01582 1.08209 -3.11294 1.01203 3.10995 -1.08509 0.11785 -1.99751 2.25558 -3.04461 1.12322 -0.90687 -3.11773 -0.97813 1.02916 -1.00208 1.13752 -3.13837 1.02255 -3.12103 -1.11374 -3.12380 0.03908 0.00645 -3.11385 3.11570 -0.05361 -0.01466 3.09921 -1.04569 -3.13959 1.05195 3.11292 1.01902 -1.07263 1.07901 -1.01488 -3.10653 0.00571 -3.13748 3.12584 -0.01734 0.01078 3.13810 -3.10323 0.02409 -0.00965 3.13915 3.13354 -0.00084 0.00141 3.13580 -3.12582 0.00857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.007865 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139162e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 6 3 6 8 4 17 18 5 19 20 10 21 22 7 9 23 24 11 12 13 25 26 27 28 29 14 30 15 31 32 33 34 16 35 16 36 37 1.2677 1.4878 1.4089 1.4508 1.5472 1.1025 1.1047 1.5456 1.1077 1.1088 1.5438 1.1096 1.1094 1.5399 1.5426 1.1103 1.1085 1.4178 1.4176 1.5431 1.1046 1.1058 1.1053 1.1062 1.106 1.411 1.0923 1.4123 1.0957 1.107 1.1052 1.107 1.4145 1.0957 1.4134 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 6 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 10 10 21 1 1 2 6 6 6 9 9 23 2 2 11 7 7 7 13 13 25 5 5 5 27 27 28 8 8 14 8 8 15 9 9 9 32 32 33 11 11 16 12 12 16 14 14 15 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 4 17 18 17 18 18 5 19 20 19 20 20 10 21 22 21 22 22 2 7 7 9 23 24 23 24 24 11 12 12 13 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 32 33 34 33 34 34 16 35 35 16 36 36 15 37 37 122.3967 117.1212 120.292 113.082 109.4988 108.5866 110.132 108.837 106.4754 112.1484 108.9634 109.5971 109.7178 109.6629 106.5932 112.6216 109.4951 109.245 109.5251 109.4371 106.3194 121.8321 121.1392 117.0177 112.1471 109.2393 110.1874 109.2023 109.6781 106.2046 120.814 119.8309 119.3518 111.9204 109.0261 109.1522 110.5286 110.3133 105.697 111.4264 111.0676 110.9377 107.798 107.8316 107.613 120.0368 119.5854 120.3664 120.3394 120.0464 119.5956 111.4512 110.9946 111.3086 107.6413 107.6421 107.6174 120.6268 119.3657 120.0074 120.2909 119.5364 120.1677 119.3483 120.3465 120.3039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 6 8 8 8 3 3 8 8 3 3 6 6 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 2 2 2 6 6 6 23 23 23 24 24 24 2 2 12 12 2 2 11 11 7 7 7 25 25 25 26 26 26 8 8 30 30 8 8 31 31 11 11 35 35 12 12 36 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 17 18 4 17 18 1 7 1 7 11 12 11 12 5 19 20 5 19 20 5 19 20 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 9 23 24 9 23 24 13 25 26 13 25 26 13 25 26 14 30 14 30 15 31 15 31 32 33 34 32 33 34 32 33 34 16 35 16 35 16 36 16 36 15 37 15 37 14 37 14 93.4562 -29.7601 -145.64 -81.5417 155.242 39.362 -177.0084 4.1825 -2.1649 179.0261 127.8663 -51.4666 -47.2426 133.4245 177.4757 55.805 -60.4818 -59.6588 178.6705 62.3837 56.7141 -64.9566 178.7566 -179.8243 58.0609 -57.9995 -58.5864 179.2987 63.2383 58.1708 -63.944 -180.0045 179.6911 -60.1071 59.5348 -58.211 61.9908 -178.3673 57.9752 178.177 -62.1811 6.6911 -114.5178 129.1712 -174.4911 64.3 -52.011 -178.7158 -56.1265 58.8797 -57.4856 65.1037 -179.89 58.5156 -178.8951 -63.8888 -178.9751 2.2476 0.3609 -178.4163 178.5035 -3.0717 -0.8392 177.5856 -59.9505 -179.921 60.234 178.3195 58.349 -61.4961 61.7893 -58.1812 -178.0262 0.3357 -179.7571 179.1033 -0.9895 0.6243 179.8025 -177.8076 1.3706 -0.5541 179.8548 179.5393 -0.0518 0.0741 179.6653 -179.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285894 0.000000 3.642971 1.490244 0.000000 4.346081 2.497592 1.537358 0.000000 5.780901 3.854474 2.532349 1.533601 0.000000 1.217752 1.418830 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4.505437 4.854310 3.092812 2.527423 0.000000 4.283701 2.795931 2.184901 1.108777 2.184405 3.254689 3.239382 3.719349 4.438274 2.804329 4.224496 4.669927 5.124384 5.446929 5.796827 6.133640 2.538368 3.089756 1.777014 0.000000 6.126070 4.195391 2.794234 2.182865 1.109618 4.888571 4.487235 5.174232 5.826429 2.181662 6.127551 5.569813 6.063097 7.233156 6.766104 7.518688 2.587792 3.091445 3.099205 2.542528 0.000000 6.414872 4.165121 2.789741 2.179470 1.109406 5.267519 5.364737 4.677138 6.843534 2.180367 5.645192 4.722017 7.378249 6.486973 5.700138 6.516149 3.137827 2.535668 2.534170 3.097238 1.775906 0.000000 3.127344 2.830918 2.934238 3.957198 4.797932 2.175037 1.110328 4.203063 2.176928 6.057712 5.111199 4.985242 2.775683 6.448966 6.354199 6.989834 2.187877 3.693429 4.790004 3.773162 4.390908 5.292886 0.000000 3.214237 2.759766 2.718131 3.019962 3.965364 2.185860 1.108479 4.148523 2.181702 4.909742 4.771304 5.218644 2.790606 6.177467 6.530373 6.944077 2.278223 3.778454 3.850077 2.409090 3.689493 4.756294 1.774399 0.000000 2.645707 4.120143 4.922136 5.756995 6.897207 2.762348 2.170389 5.146697 1.104590 7.948263 5.501473 6.189765 2.190116 6.763258 7.338644 7.595162 4.515874 5.763497 6.347536 5.276640 6.630803 7.511079 2.532034 3.088552 0.000000 2.767802 4.086948 4.806955 5.170929 6.355049 2.786540 2.172893 5.121251 1.105766 7.122459 5.211046 6.395583 2.188256 6.529050 7.510111 7.574862 4.564915 5.828247 5.688954 4.419237 6.192870 7.151951 3.088119 2.532374 1.761746 0.000000 7.995077 6.034905 4.763256 3.534412 2.202641 6.868445 6.668065 6.652498 7.918365 1.105274 7.313660 6.976130 8.165954 8.177318 7.872437 8.436062 4.941638 4.894095 3.822333 3.822067 2.528584 2.525632 6.785264 5.743716 8.808871 8.042030 0.000000 6.897943 5.283597 4.276600 2.839771 2.198846 5.863557 5.612135 6.013951 6.687478 1.106240 6.463222 6.684187 6.969968 7.460063 7.647471 8.004113 4.476255 4.785664 3.174817 2.621143 2.547982 3.107738 5.975102 4.597960 7.649375 6.639391 1.786858 0.000000 7.152146 5.254764 4.269555 2.833202 2.197039 6.180039 6.335292 5.584799 7.590608 1.106026 6.000409 5.987664 8.142345 6.730248 6.713082 7.060922 4.813367 4.441253 2.618430 3.161039 3.107443 2.545741 6.665735 5.491740 8.423560 7.542394 1.787066 1.785359 0.000000 2.523823 2.716800 3.926500 4.109306 5.633082 2.836945 4.197264 2.175461 4.866378 6.316343 1.092331 3.436412 6.317200 2.177752 3.918332 3.444815 4.713772 4.466317 3.666956 4.014337 6.224822 6.002548 4.983688 4.399655 5.030889 4.479514 7.395341 6.306129 6.080725 0.000000 4.457747 2.706422 2.869174 3.991462 4.796629 3.891707 4.924214 2.183102 6.272233 6.106198 3.442580 1.095748 7.407692 3.914324 2.173478 3.439604 3.541560 2.144690 3.886149 4.825052 5.228653 4.382204 4.757841 5.232880 6.293258 6.672186 6.808945 6.718325 6.075067 4.344523 0.000000 4.843047 5.240855 5.260550 5.475645 6.112196 4.267650 2.828848 6.600132 2.203645 6.807650 7.066999 7.695729 1.107042 8.469756 9.002458 9.351366 4.571868 6.259796 6.342859 4.690090 5.542288 6.995505 3.141095 2.607762 3.117052 2.562051 7.470258 6.220806 7.548018 6.493011 7.663800 0.000000 4.916983 5.988328 6.356698 6.820169 7.645567 4.747192 3.520002 7.224658 2.196472 8.441759 7.571518 8.331025 1.105179 8.913549 9.569856 9.836516 5.710132 7.315481 7.595046 6.082456 7.132249 8.458436 3.792989 3.805518 2.535076 2.531327 9.163021 7.889604 9.108858 6.947074 8.351958 1.785646 0.000000 4.773734 5.269926 5.371369 6.043567 6.686234 4.253354 2.828902 6.622665 2.201834 7.683179 7.288589 7.526042 1.107025 8.655850 8.860593 9.370229 4.526462 6.202826 6.951323 5.519550 6.039014 7.372048 2.590891 3.160434 2.560665 3.114812 8.305708 7.306895 8.444477 6.891612 7.334892 1.787145 1.785360 0.000000 4.644156 4.661544 5.745338 5.899938 7.263369 5.107162 6.582331 3.439156 7.268834 7.826775 2.169795 3.914731 8.760905 1.095717 3.435976 2.179802 6.698975 5.889454 5.123676 6.081746 8.054411 7.353833 7.231941 6.828287 7.266233 6.890464 8.846450 8.013056 7.299934 2.500654 5.009923 8.987186 9.353910 9.283778 0.000000 5.927626 4.653087 5.073151 5.805386 6.619236 5.761406 7.067129 3.443894 8.277736 7.639636 3.921863 2.172878 9.577038 3.437268 1.095798 2.180609 5.925644 4.387369 5.268427 6.633406 7.296941 6.085534 7.077557 7.388003 8.195991 8.482427 8.342654 8.324158 7.275629 5.014009 2.493816 9.863495 10.441117 9.617699 4.346609 0.000000 6.011649 5.387403 6.191687 6.585517 7.678373 6.233229 7.729292 3.936835 8.691589 8.404477 3.447122 3.444278 10.149003 2.183238 2.181803 1.095478 7.178624 5.872198 5.789424 7.148790 8.504279 7.397135 8.074431 8.030341 8.603531 8.584437 9.266213 8.895883 7.833926 4.350155 4.344372 10.424741 10.873894 10.442794 2.515923 2.516836 0.000000 0.5139097 0.3399807 0.2272971 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= 197 197 198 198 198 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8683 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.97D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.740764564055 -674.729288329223 0.011476234832 -674.997965191156 -0.268676861933 -675.020052761618 -0.022087570462 -675.148180711659 -0.128127950041 -675.151103568355 -0.002922856696 -675.151533094422 -0.000429526067 -675.151657567209 -0.000124472788 -675.151662025785 -0.000004458576 -675.151729399905 -0.000067374120 -675.151729462998 -0.000000063093 -675.151729627602 -0.000000164603 -675.151729764069 -0.000000136468 -675.151729788518 -0.000000024448 -675.151729789961 -0.000000001444 -675.151729790068 -0.000000000106 -675.151729790098 -0.000000000030 -675.151729790 17 6.721550479387e+02 -3.741418403225e+03 1.308297272724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16509715e-02 -1.44573108e+00 3.99108616e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 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 1 1 1 1 1 1 1 1 -0.000741847 0.065654728 -0.028014340 0.000178340 -0.007312831 0.005564594 -0.001584234 0.005513276 0.004752347 0.002326317 -0.000763392 0.001473452 0.000040384 -0.000911058 0.001275233 0.012454870 -0.055939926 0.027106227 -0.007438961 -0.002550685 0.001496166 -0.015153231 -0.003936543 0.001745095 0.002409470 0.005935296 -0.003022847 0.000195999 -0.006386349 -0.000600809 -0.006924999 0.002355245 -0.008237915 -0.002791209 -0.002325810 0.001410231 -0.005362991 0.002115726 -0.000670385 0.003287368 0.004977018 -0.007170386 0.007567428 -0.002726730 0.007629069 0.009685178 0.004286911 -0.001197570 0.004262421 -0.000728483 -0.004221466 -0.005438357 0.000612129 -0.006405489 0.000478924 0.000046959 0.002300181 -0.002110257 -0.000125036 0.001237591 -0.001221819 0.000789871 0.000236789 0.000854474 0.000737397 0.000256654 -0.000679651 0.001173868 -0.001032710 -0.000389123 0.000383790 0.000661059 0.000461175 -0.002205835 -0.000657366 0.000226728 -0.001745583 0.002676105 -0.000706399 -0.006269132 0.001463524 -0.005012356 0.001944521 -0.003899019 0.005609484 0.001236443 -0.002290987 0.001475777 -0.001403886 0.001180484 -0.000471775 -0.000776371 0.004063353 0.000096768 -0.005710940 -0.004472741 -0.004278336 0.003425585 -0.001196780 -0.000759374 -0.002549240 0.006789804 0.000992719 0.002011757 -0.003377575 0.003014737 -0.000888640 0.003387461 0.005446357 0.002055950 -0.000237033 0.065654728 0.009800314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -675.159724457256 -675.159797667017 -0.000073209761 -675.159796444566 0.000001222451 -675.160068159956 -0.000271715391 -675.160067966016 0.000000193940 -675.160068371281 -0.000000405264 -675.160068456828 -0.000000085547 -675.160068468461 -0.000000011633 -675.160068469018 -0.000000000557 -675.160068469171 -0.000000000153 -675.160068469207 -0.000000000035 -675.160068469 11 6.715531386154e+02 -3.718939785590e+03 1.297428657820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.97156 0.86712 1.31934 1.03238 1.02743 0.43494 0.23816 0.37266 1.15920 0.83101 0.81298 0.76749 0.94992 0.96501 1.16155 0.07831 0.11699 0.41760 1.17432 0.81416 0.73083 0.67178 0.96535 0.76350 0.90426 0.18372 0.04182 0.15120 1.17431 0.81424 0.72674 0.60353 0.92569 0.85700 0.87317 0.20361 0.04583 0.11561 1.17430 0.81430 0.72385 0.60857 0.91729 0.85242 0.88226 0.18044 0.05617 0.12392 1.17458 0.81407 0.78862 0.26934 0.88458 0.84106 0.74027 0.09031 0.05964 0.15879 1.17426 0.81412 0.72344 0.65412 0.85920 0.90406 0.91282 0.10111 0.16578 0.19167 1.17439 0.81406 0.76271 0.33207 0.80909 0.83752 0.91842 -0.10603 0.11038 -0.13511 1.17428 0.81427 0.72381 0.61441 0.84046 0.89522 0.92203 0.02960 0.13776 0.20614 1.17426 0.81437 0.72476 0.68717 0.91898 0.89763 0.88416 0.23370 0.18932 0.17038 1.17439 0.81404 0.75686 0.53176 0.92243 0.79465 0.89462 0.07841 0.18598 0.17806 1.17437 0.81407 0.75134 0.53680 0.90908 0.81343 0.89780 0.07391 0.24797 0.17546 1.17426 0.81436 0.72390 0.68799 0.87961 0.90738 0.91343 0.15791 0.21323 0.21992 1.17442 0.81413 0.75564 0.52831 0.90213 0.79465 0.90757 -0.00218 0.23005 0.11791 1.17441 0.81415 0.75505 0.52290 0.90869 0.79109 0.90504 0.06922 0.18130 0.09776 1.17441 0.81418 0.75474 0.53487 0.92410 0.79387 0.88627 0.14449 0.20494 0.01663 0.51802 0.25321 0.51563 0.26774 0.51169 0.27431 0.51306 0.29130 0.51386 0.29253 0.51353 0.29083 0.50892 0.26566 0.51156 0.26646 0.51175 0.26013 0.51258 0.27327 0.51109 0.27053 0.51069 0.27680 0.51052 0.27362 0.51300 0.22124 0.51627 0.25251 0.51116 0.28544 0.51109 0.26487 0.51088 0.28430 0.51579 0.25784 0.51616 0.25908 0.51583 0.25552 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N 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 H H H H H H H H -0.255306 -0.260060 -0.400937 -0.339711 -0.333522 0.178750 -0.500587 0.482502 -0.357992 -0.694711 -0.331196 -0.394230 -0.691983 -0.222639 -0.219623 -0.248500 0.228768 0.216623 0.214002 0.195648 0.193614 0.195648 0.225425 0.221980 0.228123 0.214150 0.218383 0.212511 0.215859 0.265764 0.231222 0.203398 0.224042 0.204817 0.226366 0.224756 0.228647 0.00000 7.94354716e-02 -1.57086044e+00 3.42738193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2019 -3.9927 0.8712 4.0916 -90.0769 -105.1588 -93.4554 5.0652 -0.0998 -1.9250 6.1535 -8.9285 2.7750 5.0652 -0.0998 -1.9250 45.0812 -4.8649 27.4424 14.1500 29.0151 13.8030 14.2201 13.8404 6.6190 -9.5729 -3711.8433 -2607.4489 -465.5895 -72.3262 -47.1515 -126.2944 -70.9717 -72.6275 -77.8315 -1052.4392 -686.5156 -506.5448 -38.0929 -51.4753 -32.6481 0 -675.1600685 6.807E-9 2.809E-5 4.5749653,-6.638091,2.0631257,3.7658839,-0.0741885,-1.4311951 C01 [X(C14H21N1O1)] 0.0794355 -1.5708604 0.3427382 @ -0.000001168 0.000034297 -0.000006923 0.000009607 0.000175638 -0.000037139 -0.000021717 -0.000038535 0.000042209 0.000014564 -0.000008046 -0.000030583 -0.000002123 0.000003270 0.000019928 0.000011765 -0.000179524 0.000038837 0.000012497 0.000039611 -0.000037793 -0.000019221 -0.000025088 -0.000037451 0.000000643 -0.000002904 0.000008610 0.000004834 -0.000003816 -0.000010107 0.000010734 0.000012443 0.000014773 0.000025428 -0.000003415 0.000007484 -0.000009476 -0.000021110 0.000006169 0.000013359 -0.000012085 0.000037907 -0.000013347 0.000013368 -0.000013522 -0.000020873 -0.000002372 -0.000008771 -0.000005431 -0.000003996 0.000006832 -0.000007687 -0.000008024 -0.000004354 -0.000004403 0.000001250 0.000001543 0.000005251 0.000003406 0.000008675 0.000008101 -0.000002615 -0.000001671 -0.000001047 0.000001797 -0.000002468 0.000003578 -0.000002851 0.000010045 -0.000011265 0.000001803 0.000001111 -0.000002255 -0.000006351 -0.000006369 -0.000000597 -0.000002561 -0.000007418 0.000003506 0.000016992 -0.000000444 0.000017521 -0.000003914 0.000016076 -0.000013210 -0.000002867 0.000013080 0.000005803 0.000006486 0.000002804 0.000009279 0.000013830 -0.000010689 0.000000679 0.000014921 0.000008093 0.000010474 -0.000013592 -0.000001036 0.000005240 0.000005853 -0.000024242 -0.000008833 -0.000004683 0.000002592 -0.000013801 0.000003627 -0.000004569 -0.000016409 -0.000000245 -0.000001219 198.15589999999992 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000221301 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20997.inp" -scrdir="/scratch/" chk=000221301-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 000221301 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 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000068 0.101208 0.028418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.7979127731 202 468 202 60 60 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340101 0.000000 3.701884 1.487793 0.000000 4.516294 2.532206 1.547150 0.000000 5.964370 3.898562 2.566259 1.545620 0.000000 1.267656 1.408933 2.538664 3.429761 4.798693 0.000000 2.448875 2.515430 2.909443 3.653490 4.728529 1.539864 0.000000 2.815152 1.450785 2.507246 3.278184 4.628608 2.480311 3.867101 0.000000 2.801886 3.848681 4.436931 5.047868 6.123038 2.557664 1.542570 5.035266 0.000000 6.996557 5.101942 3.947336 2.570583 1.543806 5.916447 5.821915 5.702690 7.069011 0.000000 2.902459 2.494453 3.656292 4.025265 5.475948 3.048010 4.519876 1.417808 5.408447 6.284230 0.000000 4.003299 2.482068 3.044624 3.948713 4.997730 3.642394 4.912302 1.417643 6.168322 6.156710 2.447515 0.000000 4.334441 5.068472 5.313708 5.803908 6.590523 3.930789 2.556914 6.379686 1.543071 7.454066 6.855817 7.442901 0.000000 4.120886 3.782795 4.826256 5.133154 6.472245 4.410585 5.909669 2.450314 6.759292 7.184772 1.411045 2.819048 8.232848 0.000000 4.962426 3.778215 4.383182 5.071494 6.070735 4.844141 6.218035 2.455025 7.384425 7.068953 2.826126 1.412347 8.730548 2.440915 0.000000 5.017992 4.291941 5.128694 5.583645 6.737694 5.161694 6.645943 2.841358 7.646547 7.544089 2.454661 2.450734 9.086125 1.414471 1.413385 0.000000 3.928695 2.126991 1.102514 2.187099 2.814339 2.676630 2.473520 3.394245 3.993543 4.252336 4.555234 3.904564 4.625664 5.789846 5.296154 6.106021 0.000000 4.415646 2.116950 1.104655 2.171998 2.771720 3.361674 3.865394 2.632365 5.395276 4.213923 3.936357 2.607621 6.264029 4.878267 3.889621 4.868129 1.768219 0.000000 4.689052 2.749749 2.175870 1.107670 2.184288 3.800802 4.374591 2.989818 5.709231 2.808016 3.492727 3.614107 6.628743 4.412250 4.505437 4.854309 3.092812 2.527423 0.000000 4.283701 2.795931 2.184901 1.108777 2.184406 3.254689 3.239381 3.719349 4.438273 2.804329 4.224496 4.669927 5.124384 5.446929 5.796828 6.133640 2.538368 3.089757 1.777015 0.000000 6.126069 4.195391 2.794233 2.182865 1.109617 4.888571 4.487234 5.174232 5.826428 2.181661 6.127551 5.569813 6.063096 7.233155 6.766105 7.518687 2.587792 3.091445 3.099205 2.542528 0.000000 6.414871 4.165121 2.789741 2.179471 1.109406 5.267520 5.364737 4.677138 6.843534 2.180367 5.645192 4.722017 7.378249 6.486972 5.700138 6.516150 3.137827 2.535668 2.534171 3.097238 1.775906 0.000000 3.127343 2.830918 2.934238 3.957198 4.797932 2.175037 1.110328 4.203063 2.176928 6.057712 5.111199 4.985242 2.775683 6.448966 6.354199 6.989834 2.187876 3.693429 4.790004 3.773161 4.390907 5.292886 0.000000 3.214238 2.759767 2.718130 3.019962 3.965365 2.185860 1.108478 4.148523 2.181702 4.909743 4.771304 5.218645 2.790606 6.177467 6.530374 6.944077 2.278223 3.778454 3.850077 2.409090 3.689493 4.756294 1.774398 0.000000 2.645707 4.120143 4.922136 5.756995 6.897207 2.762347 2.170390 5.146697 1.104591 7.948263 5.501473 6.189765 2.190117 6.763258 7.338644 7.595162 4.515874 5.763497 6.347536 5.276640 6.630803 7.511079 2.532034 3.088552 0.000000 2.767802 4.086948 4.806955 5.170928 6.355049 2.786539 2.172893 5.121251 1.105766 7.122459 5.211045 6.395583 2.188256 6.529050 7.510111 7.574862 4.564915 5.828247 5.688953 4.419237 6.192870 7.151951 3.088118 2.532374 1.761746 0.000000 7.995076 6.034904 4.763256 3.534412 2.202641 6.868445 6.668064 6.652497 7.918364 1.105273 7.313660 6.976130 8.165953 8.177318 7.872438 8.436062 4.941638 4.894095 3.822333 3.822067 2.528584 2.525632 6.785263 5.743716 8.808871 8.042029 0.000000 6.897943 5.283598 4.276600 2.839771 2.198847 5.863557 5.612134 6.013951 6.687478 1.106240 6.463222 6.684187 6.969968 7.460063 7.647471 8.004113 4.476256 4.785664 3.174818 2.621143 2.547982 3.107739 5.975101 4.597960 7.649375 6.639390 1.786859 0.000000 7.152145 5.254765 4.269555 2.833202 2.197039 6.180040 6.335292 5.584799 7.590608 1.106025 6.000409 5.987664 8.142345 6.730248 6.713083 7.060922 4.813367 4.441253 2.618430 3.161039 3.107442 2.545741 6.665735 5.491741 8.423560 7.542394 1.787066 1.785359 0.000000 2.523823 2.716800 3.926500 4.109306 5.633082 2.836945 4.197265 2.175461 4.866378 6.316343 1.092331 3.436412 6.317201 2.177753 3.918332 3.444815 4.713772 4.466317 3.666956 4.014337 6.224821 6.002548 4.983688 4.399655 5.030889 4.479514 7.395341 6.306129 6.080725 0.000000 4.457746 2.706422 2.869175 3.991462 4.796629 3.891708 4.924215 2.183101 6.272233 6.106198 3.442580 1.095747 7.407693 3.914324 2.173478 3.439604 3.541560 2.144690 3.886149 4.825052 5.228653 4.382203 4.757842 5.232880 6.293258 6.672186 6.808944 6.718325 6.075067 4.344522 0.000000 4.843046 5.240855 5.260549 5.475645 6.112196 4.267649 2.828847 6.600131 2.203644 6.807650 7.066998 7.695728 1.107042 8.469756 9.002458 9.351365 4.571868 6.259795 6.342859 4.690089 5.542287 6.995505 3.141094 2.607761 3.117052 2.562050 7.470258 6.220805 7.548018 6.493010 7.663799 0.000000 4.916983 5.988328 6.356698 6.820169 7.645567 4.747191 3.520001 7.224658 2.196471 8.441759 7.571517 8.331024 1.105179 8.913549 9.569856 9.836515 5.710131 7.315481 7.595046 6.082455 7.132249 8.458436 3.792988 3.805517 2.535076 2.531327 9.163021 7.889603 9.108858 6.947074 8.351958 1.785646 0.000000 4.773735 5.269927 5.371369 6.043567 6.686235 4.253354 2.828902 6.622665 2.201834 7.683179 7.288589 7.526042 1.107024 8.655850 8.860594 9.370230 4.526462 6.202826 6.951323 5.519550 6.039014 7.372048 2.590891 3.160434 2.560666 3.114812 8.305708 7.306895 8.444477 6.891612 7.334893 1.787144 1.785359 0.000000 4.644156 4.661545 5.745339 5.899938 7.263369 5.107163 6.582331 3.439157 7.268835 7.826775 2.169795 3.914731 8.760906 1.095718 3.435976 2.179802 6.698976 5.889454 5.123675 6.081747 8.054411 7.353834 7.231941 6.828288 7.266234 6.890464 8.846450 8.013056 7.299934 2.500655 5.009924 8.987185 9.353910 9.283779 0.000000 5.927625 4.653086 5.073151 5.805386 6.619236 5.761406 7.067129 3.443893 8.277736 7.639636 3.921863 2.172878 9.577038 3.437268 1.095797 2.180610 5.925644 4.387369 5.268427 6.633406 7.296940 6.085534 7.077557 7.388004 8.195991 8.482426 8.342654 8.324159 7.275630 5.014009 2.493815 9.863494 10.441116 9.617699 4.346610 0.000000 6.011649 5.387403 6.191688 6.585517 7.678373 6.233230 7.729293 3.936835 8.691590 8.404477 3.447123 3.444278 10.149004 2.183238 2.181803 1.095478 7.178625 5.872198 5.789424 7.148790 8.504279 7.397135 8.074431 8.030342 8.603532 8.584438 9.266213 8.895883 7.833926 4.350156 4.344372 10.424741 10.873894 10.442795 2.515923 2.516836 0.000000 C14H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:10,13,5,9,4,16,14,15,7,11,12,3,8,6,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s6;s2;s7;s5;s8;s8;s9;s11;s12;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5139098 0.3399807 0.2272971 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= 9591 NPrTT= 47985 LenC2= 8683 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.97D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 197 197 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.758130452458 -674.685538776507 0.072591675951 -674.985370322937 -0.299831546430 -675.023425593641 -0.038055270704 -675.152774721072 -0.129349127431 -675.159399681761 -0.006624960690 -675.159850105869 -0.000450424108 -675.160046982569 -0.000196876700 -675.160056082031 -0.000009099462 -675.160087620872 -0.000031538841 -675.160087612504 0.000000008368 -675.160087837569 -0.000000225065 -675.160087919399 -0.000000081830 -675.160087952935 -0.000000033537 -675.160087954853 -0.000000001917 -675.160087954897 -0.000000000044 -675.160087954908 -0.000000000011 -675.160087955 17 6.715530411231e+02 -3.718939368679e+03 1.297428326828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390149. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 2.97D+02 7.81D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 9.11D+01 1.97D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.05D-01 6.18D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 5.82D-05 5.20D-04. 53 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 6.09D-09 7.93D-06. 4 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.68D-13 5.24D-08. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 3.17D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.905 -1.992 143.499 0.392 -15.819 133.274 325.564 -1.495 232.015 -2.181 -54.545 259.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.800S 2017-11-30T12:05:06.000+01:00 -18.72416 -14.03399 -9.99339 -9.94569 -9.94017 -9.90783 -9.90731 -9.90482 -9.90457 -9.90412 -9.90201 -9.90198 -9.90071 -9.88831 -9.88710 -9.88089 -0.93967 -0.85715 -0.77072 -0.72537 -0.71455 -0.67854 -0.67582 -0.65765 -0.62982 -0.58687 -0.56493 -0.54560 -0.52884 -0.52396 -0.49326 -0.45934 -0.44109 -0.43393 -0.42210 -0.41670 -0.40634 -0.39323 -0.38839 -0.37413 -0.37155 -0.36357 -0.35939 -0.34958 -0.34031 -0.32673 -0.32093 -0.31694 -0.31639 -0.30379 -0.30255 -0.30144 -0.29767 -0.29128 -0.28933 -0.28061 -0.24092 -0.22589 -0.19520 -0.18853 -0.04459 -0.03602 -0.00943 0.07061 0.07390 0.08191 0.08531 0.09434 0.09822 0.10674 0.11578 0.12186 0.13241 0.13480 0.13919 0.14379 0.14794 0.15309 0.15886 0.16442 0.16750 0.16892 0.17462 0.17728 0.18299 0.18703 0.19344 0.20084 0.20372 0.21467 0.22071 0.22328 0.22777 0.23234 0.24834 0.25255 0.25791 0.26554 0.26856 0.27463 0.27762 0.28653 0.28752 0.29842 0.30778 0.31452 0.31681 0.32641 0.33201 0.33922 0.34685 0.34870 0.35196 0.36387 0.36673 0.38172 0.38369 0.39690 0.39887 0.40719 0.42447 0.42595 0.42948 0.43578 0.44426 0.46658 0.46781 0.47928 0.48312 0.49016 0.49529 0.51189 0.52479 0.53641 0.54166 0.57285 0.60668 0.61507 0.62530 0.63035 0.64875 0.65953 0.70074 0.70814 0.71412 0.75325 0.82996 0.84292 0.85306 0.86451 0.89033 0.90935 0.91258 0.93206 0.93768 0.94942 0.96735 0.97612 0.98052 0.99737 1.00973 1.02944 1.03958 1.05881 1.06190 1.07509 1.08734 1.09827 1.11291 1.12192 1.12904 1.14114 1.16656 1.17027 1.17675 1.20699 1.22802 1.25401 1.26311 1.32907 1.33797 1.43383 1.45520 1.48645 1.58393 1.70301 22.31214 22.45097 22.49423 22.54076 22.56040 22.56373 22.59388 22.63130 22.64352 22.64484 22.66061 22.67460 22.68616 22.77344 31.55615 41.57428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N 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 H H H H H H H H -0.255288 -0.260129 -0.400823 -0.339804 -0.333397 0.178715 -0.500487 0.482544 -0.358039 -0.694778 -0.331224 -0.394302 -0.691953 -0.222627 -0.219611 -0.248461 0.228754 0.216605 0.214007 0.195667 0.193596 0.195627 0.225407 0.221959 0.228131 0.214156 0.218390 0.212517 0.215872 0.265734 0.231247 0.203391 0.224039 0.204804 0.226376 0.224751 0.228635 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 O N C C C C C C C C C C C C C C -0.255288 -0.260129 0.044535 0.069870 0.055825 0.178715 -0.053121 0.482544 0.084248 -0.047999 -0.065490 -0.163055 -0.059719 0.003749 0.005140 -0.019825 0.00000 -1.84069175e-01 1.54672548e+00 -4.06373724e-01 2.04905485e+02 -1.99197715e+00 1.43499134e+02 3.91519291e-01 -1.58190754e+01 1.33274429e+02 -7.4032 -6.2725 -0.0007 -0.0005 0.0008 13.3219 24.4888 33.1954 47.7398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3761 32.9814 47.7364 56.4957 63.0980 69.0497 98.1778 102.4842 132.7188 167.7606 202.1813 230.5938 236.0218 241.8950 271.3915 332.3906 361.2034 381.4132 383.8982 407.8771 444.9489 503.8457 566.7779 579.7771 614.6337 649.9226 696.4798 731.7864 742.8919 746.4030 768.4669 785.1055 836.4334 854.5772 876.6172 900.2610 910.6163 912.0468 943.9974 966.3365 986.5026 990.6511 1010.3708 1026.4352 1052.5326 1070.9265 1078.2452 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