Gaussian 09 GINC-KIMIK2033 CBGUSER 000087846 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 1 1 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28385.inp" -scrdir="/scratch/" chk=000087846.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087846 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 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 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 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 8 15 15 5 11 14 15 16 17 6 7 9 10 8 18 12 12 19 13 20 13 21 22 23 24 25 26 27 28 29 30 31 32 1.3616 1.4137 1.2305 1.3464 1.3396 1.4684 1.3993 1.456 1.4594 1.4125 1.3984 1.4037 1.4014 1.3942 1.0856 1.3945 1.3966 1.0877 1.3907 1.0875 1.3851 1.0839 1.0868 1.0848 1.0937 1.0936 1.0937 1.0928 1.0939 1.0939 1.0939 1.0915 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 15 15 16 3 3 6 5 5 9 5 5 8 1 1 7 6 6 12 6 6 13 3 3 13 8 8 9 10 10 11 3 3 3 24 24 25 1 1 2 4 4 4 27 27 28 4 4 4 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 11 14 14 16 17 17 6 7 7 9 10 10 8 18 18 7 12 12 12 19 19 13 20 20 13 21 21 9 22 22 11 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 30 31 32 31 32 32 115.5516 123.0125 121.1188 115.8687 120.1677 123.8038 116.0283 118.9895 120.5862 120.4243 118.853 118.5489 122.5981 119.925 122.4745 117.6004 119.9498 119.8931 120.1571 120.4086 120.5934 118.9981 120.1671 120.6736 119.1593 120.4377 118.3609 121.2013 120.232 120.2767 119.4913 118.8443 120.5493 120.6064 108.525 111.1068 108.53 108.3472 112.0108 108.3442 121.9604 113.807 124.2326 111.7133 108.7722 108.7754 108.9832 108.9846 109.5905 108.6342 112.274 108.6296 108.8788 109.5047 108.8889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 11 11 14 14 5 5 14 14 5 5 5 11 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 3 3 7 7 3 3 6 6 5 5 10 10 5 5 9 9 5 5 18 18 1 1 7 7 6 6 19 19 6 6 20 20 3 3 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 15 15 5 5 5 5 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 12 2 4 6 7 6 7 13 21 13 21 24 25 26 24 25 26 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 32 9 10 9 10 8 18 8 18 12 19 12 19 13 20 13 20 1 12 1 12 9 22 9 22 8 22 8 22 11 23 11 23 10 23 10 23 90.0343 -90.0036 -0.0011 -179.998 0.0245 -179.9922 -179.9895 -0.0063 0.0036 179.9925 -179.9831 0.0058 61.0003 -179.9746 -60.9501 -119.0128 0.0123 119.0368 -179.9961 0.0071 -0.179 179.8241 -0.2376 -120.5792 120.1078 179.9315 59.59 -59.7231 120.7067 0.2345 -120.2472 -59.4693 -179.9415 59.5768 179.958 -0.0258 -0.0253 179.9909 -179.9584 -0.0393 0.0247 179.9438 0.0055 -179.9824 179.9887 0.0008 0.0003 -179.9982 -179.9829 0.0186 179.958 -0.004 0.035 -179.927 -179.9778 -0.005 -0.0158 179.957 0.0149 -179.9581 -179.997 0.03 0.027 179.9997 -179.9745 -0.0018 -0.0295 179.9978 179.9819 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 8778 NPrTT= 44953 LenC2= 7812 LenP2D= 25687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.00734 0.00882 0.00941 0.01133 0.01355 0.01706 0.01777 0.01989 0.02043 0.02085 0.02101 0.02113 0.02137 0.02145 0.02153 0.02223 0.02246 0.02264 0.02372 0.02415 0.02474 0.06619 0.07438 0.07461 0.07521 0.07602 0.07620 0.07675 0.13788 0.15647 0.15804 0.15989 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16024 0.16036 0.16152 0.16202 0.16700 0.19609 0.22135 0.22341 0.23163 0.23642 0.24645 0.24722 0.24879 0.25028 0.25236 0.25383 0.28573 0.32829 0.34331 0.34368 0.34373 0.34377 0.34383 0.34387 0.34439 0.34495 0.34869 0.35065 0.35103 0.35187 0.35331 0.35425 0.35519 0.36669 0.37563 0.38632 0.39167 0.41647 0.42312 0.43613 0.44454 0.44560 0.46042 0.46272 0.46941 0.48706 0.52127 0.52347 0.57089 0.84788 0.93247 RFO step: Lambda=-1.04539493D-07. 1 2 3 0.00230706 0.00000298 0.00000000 0.00000177 0.00000012 0.00000012 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 A53 A54 A55 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 2.62487 2.77458 2.37273 2.66554 2.58333 2.81861 2.57068 2.79810 2.79246 2.73833 2.67633 2.71278 2.68505 2.66317 2.05763 2.71615 2.62100 2.06849 2.65381 2.06897 2.65803 2.06367 2.06554 2.06235 2.08246 2.07662 2.08241 2.07665 2.08745 2.08765 2.08834 2.07085 2.08838 2.15381 2.11637 2.08325 2.08357 2.06087 2.19590 2.02641 2.05890 2.10536 2.11893 2.05968 2.08837 2.13514 2.06764 2.14633 2.06922 2.19762 1.97011 2.11545 2.10957 2.07499 2.09863 2.09580 2.08667 2.10072 2.12735 2.03318 2.12266 2.09510 2.06528 2.12280 2.07958 2.12734 2.07626 1.92046 1.90621 1.92027 1.90424 1.90856 1.90392 2.13753 1.91256 2.23309 1.91298 1.91615 1.91726 1.90870 1.90815 1.90050 1.91255 1.93291 1.91305 1.90519 1.89437 1.90532 -0.00051 3.13957 0.01112 -3.13104 -0.00293 3.13820 3.13980 -0.00226 0.00168 -3.14016 -3.14106 0.00029 1.05637 -3.13697 -1.04764 -2.08411 0.00574 2.09507 -3.13850 0.00248 0.00067 -3.14154 -0.01180 -2.10867 2.08508 3.13198 1.03511 -1.05433 2.10656 0.00378 -2.09949 -1.03742 -3.14020 1.03972 -3.14038 0.00220 0.00169 -3.13892 -3.14090 0.00058 0.00021 -3.14150 -0.00156 3.14065 3.13902 -0.00196 -0.00025 3.14081 -3.14081 0.00025 3.13767 -0.00229 -0.00381 3.13942 -3.13771 0.00303 0.00245 -3.14000 -0.00045 -3.14116 3.14052 -0.00019 -0.00107 3.14086 3.14106 -0.00019 0.00039 -3.14153 -3.14095 0.00031 0.00003 -0.00006 -0.00001 0.00004 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00007 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00014 0.00002 -0.00013 -0.00007 -0.00003 0.00004 0.00006 -0.00007 0.00005 0.00007 0.00006 -0.00006 0.00016 0.00010 0.00006 -0.00008 0.00012 -0.00001 0.00005 0.00001 0.00016 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00004 0.00003 0.00003 0.00001 0.00004 -0.00012 0.00004 -0.00004 0.00000 -0.00004 0.00006 -0.00002 0.00006 -0.00001 -0.00005 0.00006 -0.00007 0.00001 0.00003 0.00012 -0.00015 0.00005 0.00001 -0.00005 -0.00006 0.00024 -0.00019 0.00001 0.00001 -0.00003 0.00000 0.00019 -0.00019 0.00008 0.00025 -0.00033 -0.00004 -0.00006 0.00009 0.00006 0.00001 0.00007 -0.00016 -0.00001 0.00003 0.00010 -0.00009 -0.00001 -0.00001 0.00008 0.00007 -0.00008 -0.00005 -0.00002 0.00000 0.00001 0.00010 -0.00006 0.00001 -0.00006 0.00050 -0.00003 -0.00118 -0.00133 0.00043 0.00059 0.00033 0.00049 -0.00024 -0.00012 -0.00014 -0.00003 -0.00109 -0.00125 -0.00116 -0.00118 -0.00134 -0.00125 -0.00034 -0.00051 0.00012 -0.00004 0.00085 0.00090 0.00083 0.00043 0.00048 0.00041 0.00040 0.00047 0.00047 0.00086 0.00092 0.00093 -0.00033 -0.00031 -0.00049 -0.00048 -0.00008 -0.00005 0.00009 0.00011 0.00031 0.00031 0.00029 0.00029 0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00050 -0.00010 0.00048 -0.00018 -0.00018 -0.00069 -0.00069 0.00026 0.00026 0.00026 0.00026 0.00018 0.00009 0.00021 0.00012 -0.00008 0.00002 -0.00020 -0.00011 0.00015 -0.00021 0.00006 0.00010 -0.00001 0.00005 0.00007 -0.00004 -0.00003 0.00008 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00017 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00005 -0.00008 0.00005 0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00006 -0.00002 0.00004 0.00003 -0.00006 -0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00012 -0.00006 0.00014 -0.00008 0.00004 0.00012 -0.00002 -0.00005 -0.00003 -0.00006 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00146 -0.00002 -0.00105 -0.00063 0.00058 0.00040 0.00051 0.00033 -0.00022 -0.00015 -0.00015 -0.00008 -0.00171 -0.00178 -0.00167 -0.00178 -0.00185 -0.00174 -0.00050 -0.00004 -0.00026 0.00020 0.00176 0.00172 0.00174 0.00155 0.00151 0.00153 0.00135 0.00133 0.00129 0.00158 0.00156 0.00152 -0.00025 -0.00050 -0.00007 -0.00032 0.00042 0.00031 0.00023 0.00012 0.00002 0.00005 0.00028 0.00031 0.00007 0.00018 -0.00019 -0.00008 0.00121 -0.00034 0.00131 -0.00025 -0.00106 -0.00108 0.00030 0.00028 -0.00014 -0.00011 -0.00016 -0.00014 0.00030 0.00020 0.00019 0.00009 -0.00023 -0.00014 -0.00031 -0.00022 0.00030 -0.00019 -0.00007 0.00002 -0.00005 0.00009 0.00013 -0.00011 0.00002 0.00015 0.00006 -0.00010 0.00016 0.00006 0.00004 -0.00010 0.00014 0.00000 0.00000 0.00002 0.00015 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00007 0.00002 0.00003 0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00005 0.00005 -0.00009 0.00005 -0.00009 0.00004 0.00005 0.00014 -0.00019 -0.00003 0.00006 -0.00002 -0.00003 0.00025 -0.00022 0.00003 -0.00003 0.00001 0.00000 0.00014 -0.00014 0.00004 0.00031 -0.00035 0.00000 -0.00003 0.00003 -0.00002 -0.00003 0.00007 -0.00016 -0.00001 0.00015 0.00004 0.00005 -0.00009 0.00003 0.00021 0.00005 -0.00013 -0.00008 -0.00009 -0.00004 0.00004 0.00010 -0.00004 -0.00002 -0.00004 -0.00096 -0.00005 -0.00223 -0.00196 0.00101 0.00099 0.00085 0.00082 -0.00046 -0.00027 -0.00030 -0.00010 -0.00280 -0.00303 -0.00282 -0.00296 -0.00319 -0.00298 -0.00084 -0.00055 -0.00014 0.00015 0.00261 0.00262 0.00257 0.00198 0.00199 0.00194 0.00175 0.00180 0.00176 0.00243 0.00248 0.00244 -0.00058 -0.00082 -0.00056 -0.00079 0.00034 0.00026 0.00031 0.00024 0.00033 0.00036 0.00057 0.00060 0.00008 0.00017 -0.00016 -0.00008 0.00114 0.00016 0.00121 0.00023 -0.00124 -0.00127 -0.00038 -0.00041 0.00012 0.00015 0.00010 0.00012 0.00048 0.00029 0.00040 0.00020 -0.00031 -0.00012 -0.00051 -0.00033 2.62516 2.77440 2.37266 2.66557 2.58328 2.81870 2.57080 2.79799 2.79249 2.73848 2.67639 2.71268 2.68521 2.66323 2.05767 2.71604 2.62115 2.06849 2.65381 2.06899 2.65818 2.06368 2.06556 2.06235 2.08245 2.07664 2.08245 2.07669 2.08753 2.08767 2.08837 2.07088 2.08843 2.15385 2.11639 2.08324 2.08356 2.06083 2.19596 2.02639 2.05894 2.10541 2.11884 2.05973 2.08828 2.13517 2.06769 2.14647 2.06903 2.19759 1.97016 2.11543 2.10954 2.07523 2.09841 2.09583 2.08664 2.10072 2.12735 2.03332 2.12252 2.09514 2.06559 2.12245 2.07958 2.12731 2.07629 1.92045 1.90618 1.92033 1.90408 1.90855 1.90407 2.13757 1.91261 2.23300 1.91301 1.91635 1.91731 1.90857 1.90807 1.90042 1.91251 1.93295 1.91315 1.90515 1.89434 1.90528 -0.00147 3.13952 0.00889 -3.13300 -0.00192 3.13918 3.14065 -0.00143 0.00122 -3.14043 -3.14135 0.00019 1.05357 -3.14000 -1.05046 -2.08707 0.00255 2.09209 -3.13934 0.00193 0.00053 -3.14138 -0.00919 -2.10605 2.08764 3.13396 1.03710 -1.05239 2.10831 0.00557 -2.09773 -1.03498 -3.13771 1.04216 -3.14096 0.00139 0.00113 -3.13971 -3.14056 0.00084 0.00052 -3.14126 -0.00122 3.14101 3.13960 -0.00136 -0.00016 3.14098 -3.14097 0.00017 3.13881 -0.00213 -0.00259 3.13965 -3.13896 0.00176 0.00206 -3.14040 -0.00032 -3.14101 3.14062 -0.00006 -0.00059 3.14115 3.14146 0.00001 0.00008 3.14153 -3.14146 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.009061 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.986633e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 8 15 15 5 11 14 15 16 17 6 7 9 10 8 18 12 12 19 13 20 13 21 22 23 24 25 26 27 28 29 30 31 32 1.389 1.4682 1.2556 1.4105 1.367 1.4915 1.3603 1.4807 1.4777 1.4491 1.4163 1.4355 1.4209 1.4093 1.0888 1.4373 1.387 1.0946 1.4043 1.0949 1.4066 1.092 1.093 1.0913 1.102 1.0989 1.102 1.0989 1.1046 1.1047 1.1051 1.0958 1.1051 -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 = 0.0001|-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 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 8 5 5 11 15 15 16 3 3 6 5 5 9 5 5 8 1 1 7 6 6 12 6 6 13 3 3 13 8 8 9 10 10 11 3 3 3 24 24 25 1 1 2 4 4 4 27 27 28 4 4 4 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 11 14 14 16 17 17 6 7 7 9 10 10 8 18 18 7 12 12 12 19 19 13 20 20 13 21 21 9 22 22 11 23 23 24 25 26 25 26 26 2 4 4 27 28 29 28 29 29 30 31 32 31 32 32 123.4042 121.2591 119.3612 119.3796 118.0791 125.816 116.1048 117.966 120.6282 121.4058 118.0108 119.6549 122.3344 118.4668 122.9755 118.5576 125.9145 112.8789 121.2066 120.8694 118.8879 120.2427 120.0804 119.5574 120.3622 121.8881 116.4925 121.6194 120.0405 118.3321 121.6275 119.1512 121.8879 118.9609 110.0345 109.2179 110.0231 109.1052 109.3524 109.0864 122.4717 109.5815 127.9468 109.6055 109.7872 109.8506 109.3603 109.3288 108.8908 109.5811 110.7477 109.6096 109.1591 108.5393 109.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 11 11 14 14 5 5 14 14 5 5 5 11 11 11 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 3 3 7 7 3 3 6 6 5 5 10 10 5 5 9 9 5 5 18 18 1 1 7 7 6 6 19 19 6 6 20 20 3 3 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 15 15 5 5 5 5 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 7 12 2 4 6 7 6 7 13 21 13 21 24 25 26 24 25 26 1 2 1 2 27 28 29 27 28 29 30 31 32 30 31 32 9 10 9 10 8 18 8 18 12 19 12 19 13 20 13 20 1 12 1 12 9 22 9 22 8 22 8 22 11 23 11 23 10 23 10 -0.0294 179.8839 0.6374 -179.3954 -0.1678 179.8054 179.8975 -0.1293 0.096 -179.9179 -179.9693 0.0168 60.5255 -179.7349 -60.0253 -119.4105 0.3291 120.0387 -179.8228 0.1421 0.0382 -179.9968 -0.6762 -120.8178 119.466 179.4492 59.3076 -60.4085 120.6969 0.2164 -120.2919 -59.4396 -179.9201 59.5716 -179.9303 0.1263 0.0968 -179.8467 -179.9602 0.033 0.0121 -179.9948 -0.0891 179.9461 179.8527 -0.1121 -0.0141 179.9553 -179.955 0.0144 179.7754 -0.1312 -0.2181 179.8753 -179.7776 0.1734 0.1403 -179.9086 -0.0255 -179.975 179.9388 -0.0106 -0.0614 179.9582 179.9695 -0.0109 0.0224 180.0034 -179.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313902 0.000000 4.769862 5.262736 0.000000 2.356585 2.325806 6.704369 0.000000 3.660851 4.290651 1.346380 5.730728 0.000000 4.170795 4.725318 2.377276 6.301216 1.412542 0.000000 2.386051 3.292430 2.384144 4.417411 1.398362 2.439511 0.000000 1.361580 2.658701 3.650657 3.588397 2.417540 2.809221 1.394227 0.000000 3.661411 4.290597 3.648989 5.729874 2.424706 1.403678 2.798136 2.419992 0.000000 5.571595 5.986298 2.735344 7.679883 2.418973 1.401439 3.704688 4.210049 2.460475 0.000000 5.991536 6.380424 1.339634 7.967036 2.360656 2.763108 3.631437 4.778011 4.165925 2.389722 0.000000 2.385638 3.291705 4.138746 4.416558 2.792406 2.430068 2.417049 1.394536 1.396574 3.728328 4.990646 0.000000 6.356975 6.718744 2.364947 8.426222 2.775609 2.420065 4.173805 5.029578 3.721179 1.390657 1.385059 4.849319 0.000000 5.026638 5.503279 1.468363 6.683715 2.451997 3.741173 2.817289 4.211491 4.876686 4.202173 2.380592 5.062836 3.676981 0.000000 1.413674 1.230490 5.459743 1.399298 4.429336 4.948079 3.194190 2.347941 4.429098 6.311944 6.677566 3.193424 7.072215 5.610513 0.000000 3.716489 2.833502 7.719509 1.455984 6.813526 7.374783 5.562525 4.819887 6.812263 8.707506 8.954222 5.561524 9.426530 7.631880 2.474995 0.000000 2.783036 3.660985 7.318925 1.459381 6.355497 6.953816 4.990029 4.144615 6.353158 8.354606 8.611848 4.987459 9.102120 7.226392 2.521920 2.472752 0.000000 2.586125 3.449599 2.677403 4.262779 2.182689 3.438733 1.085605 2.127181 3.882975 4.598616 4.015982 3.383485 4.834109 2.498362 3.238858 5.357775 4.760229 0.000000 4.529398 5.046324 4.540975 6.483555 3.418752 2.169683 3.885658 3.397838 1.087711 2.723260 4.834352 2.146243 4.105866 5.855052 5.230927 7.510980 7.097090 4.970186 0.000000 6.219122 6.588589 3.822705 8.304422 3.414546 2.168321 4.600949 4.875153 2.723679 1.087481 3.373353 4.112562 2.142489 5.289051 6.941743 9.311428 8.982311 5.563492 2.533828 0.000000 6.855296 7.194650 2.085437 8.745214 3.322088 3.846395 4.469529 5.712609 5.248549 3.384280 1.083927 6.033907 2.156102 2.522092 7.501196 9.691054 9.375961 4.656675 5.910044 4.284209 0.000000 2.632204 3.482609 5.225528 4.309539 3.879204 3.410489 3.403237 2.157342 2.150806 4.607217 6.052808 1.086805 5.819244 6.123382 3.282723 5.400436 4.805822 4.276152 2.458904 4.810654 7.105535 0.000000 7.429849 7.734647 3.347537 9.494637 3.860213 3.406959 5.258264 6.093967 4.610375 2.155034 2.150590 5.826761 1.084769 4.531179 8.132102 10.472648 10.182030 5.897681 4.818328 2.471934 2.498889 6.749113 0.000000 4.771857 5.660953 2.091092 6.478320 2.748359 4.070738 2.789153 4.110465 5.064298 4.682811 3.082613 5.079256 4.292622 1.093672 5.527431 7.539710 6.806852 2.291449 6.075288 5.751441 3.261961 6.093538 5.171983 0.000000 6.119290 6.511189 2.123354 7.727400 3.356312 4.500404 3.896154 5.289263 5.750131 4.673937 2.453675 6.073657 3.838725 1.093618 6.672847 8.624642 8.268538 3.576782 6.663723 5.731585 2.102538 7.147577 4.487030 1.773442 0.000000 4.771859 4.863699 2.091212 6.123667 2.748137 4.070739 2.788634 4.110284 5.064444 4.682914 3.082873 5.079384 4.292706 1.093749 5.091866 6.920685 6.808148 2.291315 6.075575 5.751598 3.262346 6.093945 5.172127 1.813568 1.773471 0.000000 3.968637 2.414372 7.493084 2.119315 6.623830 7.135917 5.495786 4.837789 6.624175 8.398799 8.660227 5.496603 9.094798 7.462779 2.570854 1.092831 3.415666 5.358846 7.295153 8.981706 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5.156354 4.098631 6.093852 8.304860 8.854334 4.708693 9.191994 7.673940 2.527215 2.510297 0.000000 2.749746 2.056625 2.744001 4.064141 2.206813 3.501868 1.088850 2.153787 3.949797 4.684668 4.106596 3.454045 4.928133 2.541756 2.708073 4.866105 5.132473 0.000000 4.511812 6.337343 4.631291 6.796663 3.464495 2.185669 3.956441 3.443776 1.094600 2.735046 4.882012 2.156655 4.131786 5.951963 5.892224 8.217409 6.749660 5.044369 0.000000 6.249958 7.450586 3.908420 8.541200 3.473121 2.179989 4.673478 4.913482 2.741179 1.094853 3.421599 4.121439 2.173756 5.399727 7.397388 9.831685 8.809166 5.643347 2.517210 0.000000 7.036139 6.756959 2.096006 8.787949 3.384403 3.892968 4.551549 5.790241 5.327137 3.426741 1.092048 6.115958 2.186693 2.605935 7.428050 9.599760 9.703505 4.751558 5.965567 4.344114 0.000000 2.516216 4.807408 5.331695 4.579910 3.921352 3.456913 3.451642 2.179860 2.169885 4.667662 6.138265 1.093034 5.892345 6.216957 3.982951 6.054686 4.299075 4.327221 2.511511 4.848214 7.198627 0.000000 7.552720 8.034721 3.396514 9.667346 3.932518 3.449828 5.348357 6.168361 4.683099 2.186879 2.157791 5.892918 1.091347 4.626422 8.367104 10.747740 10.266119 5.993877 4.863818 2.534325 2.507671 6.839279 0.000000 4.964821 3.904469 2.136655 6.125762 2.808520 4.166519 2.833149 4.173430 5.175689 4.801918 3.186275 5.185066 4.413500 1.101992 4.827720 6.670869 7.286445 2.323818 6.186450 5.876794 3.362312 6.190664 5.286508 0.000000 6.316071 5.346534 2.123988 7.608175 3.408184 4.574788 3.946722 5.353735 5.848158 4.768087 2.528597 6.168568 3.935033 1.098901 6.282149 8.150716 8.754823 3.627905 6.753914 5.839505 2.184329 7.241597 4.573424 1.792954 0.000000 4.960709 3.899749 2.136490 6.128455 2.804893 4.163077 2.827943 4.167910 5.170449 4.801170 3.189811 5.178914 4.415863 1.101964 4.826228 6.674730 7.290422 2.318677 6.181274 5.875873 3.368510 6.184061 5.290316 1.798201 1.792722 0.000000 3.942221 2.375080 7.140771 2.119439 6.531135 7.575851 5.145002 4.967542 7.413794 8.921187 8.507746 6.249480 9.334348 6.528945 2.495220 1.098918 3.439176 4.421812 8.380644 9.748059 9.042061 6.430069 10.408967 5.991119 7.430005 5.996634 0.000000 4.322191 3.609174 8.297484 2.126043 7.496114 8.339478 6.093397 5.572050 7.919778 9.732572 9.645989 6.631777 10.321314 7.875231 3.166052 1.104632 2.776234 5.582219 8.769348 10.445502 10.281286 6.550999 11.406713 7.249387 8.833180 7.472446 1.797962 0.000000 4.316556 3.597045 8.295453 2.126924 7.493717 8.338321 6.089139 5.567530 7.918068 9.732998 9.645775 6.628519 10.322198 7.871491 3.158777 1.104738 2.785500 5.576407 8.768324 10.446627 10.281306 6.547348 11.408542 7.464761 8.829186 7.248599 1.797698 1.797459 0.000000 3.487704 4.339277 8.294327 2.121192 7.160989 7.574560 5.866550 4.824786 6.752778 8.975448 9.536478 5.383020 9.869954 8.335681 3.234960 2.773487 1.105102 5.819370 7.367065 9.458108 10.377970 4.919244 10.938088 7.831850 9.405967 8.039786 3.760471 2.581020 3.155169 0.000000 2.235680 3.918692 7.163336 2.128808 5.910836 6.144741 4.722314 3.484822 5.209477 7.533059 8.330850 3.827241 8.523036 7.435684 2.663122 3.446860 1.095849 4.926596 5.776934 7.948299 9.249542 3.285268 9.574958 7.121761 8.533285 7.125054 4.242636 3.769448 3.776828 1.793610 0.000000 3.483192 4.338030 8.302374 2.121569 7.166760 7.579506 5.870192 4.824335 6.754086 8.982569 9.546263 5.380962 9.879385 8.343747 3.233145 2.774929 1.105124 5.823421 7.367600 9.464694 10.388990 4.912689 10.948607 8.042750 9.414473 7.844336 3.766360 3.143110 2.592845 1.794205 1.793710 0.000000 1.1164425 0.2382664 0.1971104 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= 196 197 197 197 197 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= 8778 NPrTT= 44953 LenC2= 7782 LenP2D= 25536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.831514101954 -762.822289971994 0.009224129960 -762.765620736210 0.056669235785 -762.865229922024 -0.099609185814 -763.095388348994 -0.230158426970 -763.115686213902 -0.020297864908 -763.123639933713 -0.007953719811 -763.126011640504 -0.002371706791 -763.126198247807 -0.000186607303 -763.126252574966 -0.000054327160 -763.126264357576 -0.000011782609 -763.126267104158 -0.000002746583 -763.126197141289 0.000069962869 -763.126197185448 -0.000000044159 -763.126197274313 -0.000000088865 -763.126197352850 -0.000000078536 -763.126197364071 -0.000000011221 -763.126197364642 -0.000000000571 -763.126197364701 -0.000000000058 -763.126197364712 -0.000000000011 -763.126197365 20 7.605638623667e+02 -4.104541304287e+03 1.409275818907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57781513e+00 9.77803757e-01 -7.05466944e-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 7 7 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 0.018940742 0.004699312 -0.024463146 -0.019795471 -0.002357814 0.031578148 -0.025482665 0.040593026 0.001765106 -0.042554205 -0.008945945 -0.007836282 0.029633728 -0.007742961 -0.005804309 -0.006804895 -0.011737125 0.002223714 0.016016347 0.007072738 -0.005019028 -0.021509381 0.011192862 0.002741037 0.020109520 -0.012023304 -0.003609474 -0.012743377 -0.009214793 0.003156526 -0.018587078 -0.000217934 0.003618511 -0.012299791 -0.028238705 0.003044018 -0.012507923 -0.012923461 0.003073098 0.007832294 0.007364117 -0.001841304 0.059472073 0.011925306 -0.000777308 -0.000531894 -0.000235856 0.003502448 -0.000567692 -0.000175955 -0.000384398 0.001260520 0.003727827 0.000261047 -0.003148576 -0.003513586 0.001006081 0.000286812 -0.005282501 0.000384751 -0.001406049 0.004516645 0.000045099 0.004754643 -0.002181536 -0.000309124 -0.004622809 0.001505486 0.000758366 0.005251013 0.004573129 -0.003291790 -0.003332849 -0.000122180 0.000635846 0.005943802 0.004687102 0.000544330 -0.004114165 -0.000897569 0.002331648 0.005486580 0.006583224 0.001082995 0.007551235 -0.003745130 0.001575335 0.004996698 0.006112307 -0.004439817 -0.004488520 -0.001120201 -0.001385581 0.006961333 -0.003876523 -0.004166545 0.059472073 0.012756533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.153041561803 -763.153066430554 -0.000024868750 -763.153064384124 0.000002046430 -763.153066699572 -0.000002315448 -763.153066741657 -0.000000042086 -763.153066755593 -0.000000013935 -763.153066756121 -0.000000000528 -763.153066756185 -0.000000000064 -763.153066756203 -0.000000000018 -763.153066756 9 7.595021183636e+02 -4.070427918993e+03 1.393021371614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.92729 0.93919 0.72070 0.01175 0.16163 0.19480 1.17444 0.81410 0.77516 0.47112 0.83512 0.96476 0.77261 0.07151 0.12651 0.17763 1.17438 0.81400 0.75519 0.58729 0.94667 0.90126 0.76846 0.10701 0.13464 0.20591 1.17434 0.81416 0.75517 0.53357 0.96922 0.88107 0.78270 0.12489 -0.05817 0.18741 1.17424 0.81432 0.73905 0.73379 0.96724 0.76849 0.96004 0.17866 0.08651 0.19182 1.17452 0.81434 0.79810 0.13959 0.85365 0.79900 0.81100 0.03091 0.10522 0.14696 1.17425 0.81435 0.73467 0.71230 0.88136 0.85639 0.95239 0.14106 0.13228 0.20097 1.17424 0.81440 0.73527 0.71043 0.94156 0.80791 0.94264 0.17870 0.10650 0.19607 0.49862 0.15208 0.50989 0.22239 0.50911 0.20809 0.50922 0.21598 0.50704 0.20800 0.50666 0.22152 0.50483 0.21204 0.50887 0.24038 0.50485 0.21198 0.50507 0.21635 0.50841 0.24329 0.50833 0.24274 0.50850 0.24325 0.50859 0.22160 0.50848 0.24306 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 N N 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 -0.315345 -0.285303 -0.128032 -0.132225 0.282270 0.388896 -0.414152 0.378136 -0.355787 -0.271910 -0.182947 -0.394810 -0.164371 -0.614161 0.326707 -0.600015 -0.607718 0.349298 0.267718 0.282795 0.274802 0.284960 0.271820 0.283131 0.250745 0.283172 0.278574 0.248299 0.248931 0.248255 0.269811 0.248454 1.00000 -1.70068111e+00 1.69047693e-01 -1.32407066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3227 0.4297 -0.3365 4.3570 -14.7842 -75.9901 -97.2434 -6.1185 -3.6026 8.6169 47.8884 -13.3175 -34.5708 -6.1185 -3.6026 8.6169 0.6799 -34.9925 24.3210 -48.4197 14.6988 5.7097 -0.8747 -9.8558 2.0249 -18.7950 -3506.5076 -1007.2678 -253.7534 -57.3359 -5.6509 -153.4066 -113.1664 15.5831 -177.3471 -904.8697 -953.7568 -218.1409 16.9951 -5.6462 -43.4679 0 -763.1530668 7.607E-9 2.073E-5 35.6038225,-9.9012618,-25.7025607,-4.5489543,-2.6784479,6.4064303 C01 [X(C13H15N2O2)] -1.9847327 -0.1170212 -0.0178899 @ 0.000041138 0.000073536 0.000019764 -0.000014447 -0.000012496 -0.000029374 -0.000015312 0.000014443 -0.000016174 0.000028718 -0.000001126 0.000008164 0.000019973 0.000046922 0.000024146 0.000013590 -0.000071016 -0.000042998 0.000020331 -0.000026720 0.000003570 -0.000020515 0.000013686 -0.000036068 -0.000031588 0.000004612 0.000011027 -0.000024388 0.000006634 0.000008484 -0.000015773 -0.000000718 0.000029913 0.000016197 -0.000002483 0.000012107 -0.000003174 -0.000015581 -0.000006083 0.000010921 0.000028417 0.000010664 -0.000025206 -0.000036516 0.000044535 -0.000041382 -0.000038013 -0.000037042 -0.000002486 0.000009403 0.000016782 0.000007742 0.000006074 0.000003766 0.000012939 -0.000006466 -0.000009592 0.000002318 -0.000007242 -0.000005541 -0.000003925 0.000003583 -0.000001938 -0.000008292 -0.000012338 -0.000013485 -0.000004412 -0.000004308 0.000006258 0.000006972 -0.000005571 0.000003173 -0.000010147 0.000003271 -0.000019816 0.000000746 -0.000002807 0.000010046 -0.000000742 0.000009480 0.000017478 0.000009416 0.000028478 -0.000008103 0.000017024 0.000001488 -0.000002820 0.000015689 0.000004332 0.000002246 -0.000003475 -0.000000569 -0.000013068 0.000001549 -0.000010389 0.000009979 216.15129999999988 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000087846 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29268.inp" -scrdir="/scratch/" chk=000087846-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087846 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 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 2 2 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 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| 0.000159 0.000041 0.033794 0.011562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.7513200105 200 468 200 61 61 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389935 0.000000 4.943302 4.794701 0.000000 2.311942 2.351107 6.721249 0.000000 3.744544 4.162654 1.410545 5.749481 0.000000 4.224316 5.270622 2.450807 6.463038 1.449064 0.000000 2.492378 2.796088 2.455793 4.351575 1.416253 2.498877 0.000000 1.389019 2.908823 3.727279 3.631735 2.427872 2.843091 1.409287 0.000000 3.645589 5.297743 3.751118 5.957113 2.472738 1.435540 2.861852 2.446542 0.000000 5.645095 6.580695 2.813569 7.878302 2.481142 1.420869 3.784626 4.263537 2.502311 0.000000 6.150011 6.160088 1.367037 8.039514 2.420666 2.801662 3.711171 4.848530 4.236483 2.423841 0.000000 2.355347 4.323273 4.239162 4.644668 2.829104 2.455124 2.480125 1.437322 1.386977 3.764113 5.063537 0.000000 6.474170 6.959453 2.424614 8.576659 2.842045 2.447705 4.258189 5.093597 3.776612 1.404338 1.406570 4.902599 0.000000 5.217201 4.347518 1.491546 6.560489 2.505490 3.823049 2.864557 4.273803 4.978226 4.304911 2.468632 5.160509 3.781006 0.000000 1.468248 1.255596 5.364755 1.360343 4.436401 5.263301 3.025181 2.516088 4.948731 6.660028 6.690223 3.754817 7.275855 5.221290 0.000000 3.705938 2.847015 7.608271 1.480690 6.818653 7.700053 5.402928 4.932102 7.331452 9.093666 8.965858 6.060779 9.659131 7.182123 2.437036 0.000000 2.723448 3.711096 7.608108 1.477708 6.462141 6.891731 5.156355 4.098631 6.093853 8.304861 8.854334 4.708693 9.191995 7.673940 2.527216 2.510297 0.000000 2.749746 2.056626 2.744001 4.064141 2.206812 3.501867 1.088849 2.153787 3.949797 4.684668 4.106596 3.454046 4.928133 2.541756 2.708074 4.866106 5.132474 0.000000 4.511811 6.337343 4.631291 6.796662 3.464495 2.185669 3.956441 3.443775 1.094600 2.735046 4.882012 2.156655 4.131786 5.951962 5.892224 8.217408 6.749660 5.044369 0.000000 6.249957 7.450586 3.908420 8.541199 3.473120 2.179989 4.673478 4.913481 2.741178 1.094853 3.421599 4.121439 2.173756 5.399726 7.397388 9.831685 8.809166 5.643347 2.517210 0.000000 7.036138 6.756959 2.096005 8.787948 3.384402 3.892967 4.551549 5.790240 5.327136 3.426740 1.092047 6.115958 2.186692 2.605934 7.428049 9.599759 9.703505 4.751557 5.965567 4.344113 0.000000 2.516216 4.807408 5.331696 4.579910 3.921352 3.456913 3.451643 2.179861 2.169886 4.667662 6.138265 1.093034 5.892345 6.216957 3.982951 6.054686 4.299075 4.327222 2.511511 4.848213 7.198627 0.000000 7.552720 8.034721 3.396514 9.667345 3.932518 3.449828 5.348357 6.168360 4.683099 2.186879 2.157791 5.892919 1.091346 4.626422 8.367104 10.747740 10.266119 5.993877 4.863818 2.534325 2.507671 6.839279 0.000000 4.964822 3.904469 2.136655 6.125762 2.808520 4.166518 2.833149 4.173430 5.175690 4.801918 3.186275 5.185067 4.413501 1.101992 4.827719 6.670869 7.286445 2.323817 6.186450 5.876794 3.362311 6.190665 5.286508 0.000000 6.316071 5.346534 2.123987 7.608174 3.408183 4.574787 3.946721 5.353735 5.848158 4.768087 2.528597 6.168569 3.935033 1.098900 6.282148 8.150716 8.754823 3.627904 6.753913 5.839505 2.184329 7.241597 4.573424 1.792954 0.000000 4.960709 3.899750 2.136490 6.128455 2.804893 4.163077 2.827942 4.167910 5.170450 4.801170 3.189812 5.178914 4.415863 1.101964 4.826229 6.674730 7.290422 2.318677 6.181274 5.875873 3.368509 6.184061 5.290316 1.798201 1.792722 0.000000 3.942221 2.375080 7.140771 2.119439 6.531135 7.575851 5.145002 4.967542 7.413794 8.921187 8.507746 6.249480 9.334348 6.528945 2.495220 1.098918 3.439176 4.421812 8.380644 9.748058 9.042061 6.430069 10.408967 5.991119 7.430004 5.996634 0.000000 4.322191 3.609174 8.297485 2.126043 7.496114 8.339478 6.093397 5.572050 7.919779 9.732573 9.645990 6.631777 10.321315 7.875232 3.166052 1.104632 2.776233 5.582220 8.769348 10.445502 10.281286 6.550999 11.406713 7.249387 8.833180 7.472446 1.797962 0.000000 4.316556 3.597044 8.295453 2.126924 7.493717 8.338320 6.089139 5.567530 7.918068 9.732998 9.645775 6.628518 10.322198 7.871491 3.158777 1.104737 2.785500 5.576407 8.768323 10.446626 10.281306 6.547348 11.408542 7.464761 8.829185 7.248599 1.797698 1.797459 0.000000 3.487704 4.339277 8.294327 2.121192 7.160989 7.574559 5.866550 4.824785 6.752778 8.975448 9.536478 5.383019 9.869954 8.335681 3.234960 2.773487 1.105102 5.819370 7.367064 9.458107 10.377969 4.919244 10.938088 7.831850 9.405966 8.039786 3.760471 2.581020 3.155169 0.000000 2.235679 3.918692 7.163336 2.128808 5.910836 6.144740 4.722314 3.484823 5.209477 7.533059 8.330850 3.827240 8.523036 7.435684 2.663123 3.446860 1.095850 4.926596 5.776933 7.948298 9.249541 3.285268 9.574958 7.121761 8.533284 7.125054 4.242636 3.769448 3.776828 1.793609 0.000000 3.483192 4.338030 8.302374 2.121570 7.166760 7.579506 5.870192 4.824336 6.754086 8.982569 9.546263 5.380961 9.879386 8.343747 3.233145 2.774929 1.105124 5.823421 7.367600 9.464693 10.388989 4.912689 10.948607 8.042750 9.414473 7.844336 3.766360 3.143110 2.592845 1.794204 1.793710 0.000000 C13H15N2O2(1+) 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 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,13,10,9,12,11,7,6,8,5,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32OO1NNC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s7;s6;s6;s3;s8s9;s10s11;s3;s1s2s4;s4;s4;s7;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1164423 0.2382664 0.1971104 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= 8778 NPrTT= 44953 LenC2= 7782 LenP2D= 25536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.868933561004 -762.842044166637 0.026889394368 -762.769467135385 0.072577031251 -762.875524194363 -0.106057058978 -763.101345570846 -0.225821376483 -763.134264745667 -0.032919174821 -763.148358184256 -0.014093438589 -763.152499467842 -0.004141283586 -763.152791689443 -0.000292221601 -763.152867660182 -0.000075970739 -763.152878315843 -0.000010655660 -763.152881947458 -0.000003631615 -763.153094647467 -0.000212700010 -763.153094742297 -0.000000094830 -763.153094869185 -0.000000126888 -763.153095015252 -0.000000146066 -763.153095037173 -0.000000021921 -763.153095038518 -0.000000001345 -763.153095038801 -0.000000000283 -763.153095038861 -0.000000000059 -763.153095039 20 7.595020199456e+02 -4.070427641048e+03 1.393021206053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. 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= 20100 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= 8.56D-15 1.01D-09 XBig12= 9.41D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 2.53D+02 3.33D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 1.28D+00 1.23D-01. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 2.63D-04 1.50D-03. 68 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 5.12D-08 2.49D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 5.76D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.52D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.877 12.476 166.918 0.247 0.019 74.546 570.182 65.760 358.983 0.917 0.035 114.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1874.300S 2017-06-16T11:50:39.000+02:00 -18.94367 -18.86628 -14.24525 -14.15926 -10.16699 -10.12673 -10.12061 -10.12023 -10.08258 -10.08217 -10.08213 -10.07130 -10.06074 -10.05596 -10.05099 -10.03115 -10.02650 -1.13912 -1.07964 -1.06406 -0.98268 -0.93785 -0.90665 -0.85412 -0.83509 -0.81021 -0.77797 -0.76341 -0.75153 -0.72960 -0.70339 -0.66512 -0.63564 -0.62493 -0.60728 -0.59013 -0.57892 -0.57497 -0.56782 -0.54805 -0.54767 -0.53621 -0.53242 -0.51327 -0.50946 -0.50448 -0.50028 -0.49780 -0.48162 -0.46641 -0.46182 -0.46088 -0.45884 -0.45257 -0.43606 -0.43508 -0.42048 -0.37459 -0.35536 -0.34859 -0.32337 -0.25454 -0.20298 -0.17435 -0.12860 -0.10831 -0.07789 -0.07700 -0.04518 -0.03963 -0.02956 -0.02212 -0.02164 -0.01195 -0.00339 0.00040 0.00371 0.00701 0.01747 0.02174 0.03598 0.04155 0.04967 0.05488 0.06389 0.06686 0.07371 0.07923 0.07956 0.08328 0.10116 0.10315 0.10746 0.11221 0.12756 0.13014 0.13385 0.13937 0.14831 0.15830 0.16107 0.18097 0.18204 0.18371 0.18700 0.18816 0.20049 0.21411 0.21610 0.21664 0.22431 0.22770 0.23167 0.23545 0.23928 0.24859 0.26498 0.26516 0.27151 0.28766 0.28796 0.29120 0.31141 0.32138 0.32561 0.33312 0.33598 0.37168 0.37866 0.39105 0.40032 0.42005 0.43478 0.46255 0.48179 0.48361 0.50107 0.52228 0.53074 0.54234 0.56662 0.57977 0.58833 0.61551 0.62513 0.67850 0.70324 0.71318 0.73895 0.74212 0.77172 0.77445 0.80555 0.80875 0.81822 0.82765 0.83701 0.85470 0.88163 0.90485 0.92280 0.92349 0.94384 0.94775 0.95848 0.99654 1.00947 1.01439 1.01749 1.03958 1.04360 1.07077 1.08495 1.10407 1.13010 1.17019 1.26735 1.27503 1.30546 1.31771 1.36999 1.59356 1.61642 22.11578 22.25122 22.29554 22.38011 22.39976 22.42737 22.42838 22.44761 22.47695 22.50850 22.57624 22.58551 22.63021 31.32718 31.37323 41.39737 41.42737 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 N N 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 -0.315358 -0.285231 -0.128129 -0.132246 0.282319 0.388712 -0.414266 0.378388 -0.355750 -0.271830 -0.182908 -0.394872 -0.164433 -0.614120 0.326582 -0.600076 -0.607661 0.349368 0.267712 0.282765 0.274848 0.284982 0.271839 0.283129 0.250735 0.283166 0.278593 0.248323 0.248941 0.248248 0.269795 0.248439 1.00000 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 O O N N C C C C C C C C C C C C C -0.315358 -0.285231 -0.128129 -0.132246 0.282319 0.388712 -0.064899 0.378388 -0.088037 0.010935 0.091940 -0.109891 0.107406 0.202909 0.326582 0.175780 0.158820 1.00000 1.98784242e+00 -3.78438559e-02 1.93425812e-02 2.88876609e+02 1.24764516e+01 1.66918280e+02 2.46570347e-01 1.93523789e-02 7.45455916e+01 -6.1545 0.0001 0.0006 0.0007 6.3993 9.4001 27.6861 40.5797 81.0044 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 27.6343 40.5547 80.8251 95.1044 99.0931 115.1803 134.0597 163.6806 197.5923 204.6676 225.1784 258.2261 273.6633 314.2918 345.3958 375.2074 411.7525 415.3713 467.4522 504.1752 506.5603 513.7787 534.9890 561.4949 611.3532 655.4313 663.8490 701.8465 725.7063 756.2562 776.2260 803.0560 851.4038 851.5075 908.2406 914.9868 947.2601 970.7615 981.0119 998.9432 1015.8464 1055.0914 1073.1041 1094.2316 1096.3182 1120.0158 1128.9371 1148.6449 1155.8066 1164.1738 1185.8999 1227.1838 1252.4752 1255.1061 1296.1485 1349.0858 1363.1366 1390.3270 1418.1923 1428.5318 1439.7764 1441.9756 1463.9741 1467.4373 1470.2965 1472.3648 1473.8794 1486.6788 1494.6845 1496.0951 1522.0183 1575.2052 1588.2128 1635.8247 1708.0599 2993.0931 2996.5442 3019.7892 3071.3945 3079.2269 3117.8776 3141.3014 3146.4537 3158.9884 3161.1855 3167.5050 3187.1627 3189.2259 3206.0555 3208.1319 4.3656 4.1176 1.0867 4.3565 3.1681 1.2198 3.3850 3.8264 4.3607 2.0863 1.4465 5.1932 2.8243 4.4616 3.5998 4.7176 3.3241 3.1693 3.5820 3.0587 5.6686 6.0274 3.2602 6.8088 5.8248 3.7659 11.7329 6.6823 7.0809 2.5271 7.2224 1.4441 4.0153 1.5791 4.9414 1.3959 1.3818 4.7534 1.3374 1.4046 2.6732 1.4508 2.2425 1.2217 2.2096 1.3577 1.4824 1.3762 1.5064 1.6715 1.3937 4.5532 2.5606 1.9368 1.7798 2.5158 3.1958 3.8168 1.6468 1.1430 1.8275 1.1859 3.5125 1.6961 1.0523 1.0393 1.0406 1.0421 1.3993 1.1656 3.5109 6.4284 4.8345 6.9464 8.6283 1.0369 1.0367 1.0343 1.1023 1.1026 1.1035 1.0996 1.1029 1.0906 1.0925 1.0965 1.0975 1.0920 1.0927 1.1002 0.0020 0.0040 0.0042 0.0232 0.0183 0.0095 0.0358 0.0604 0.1003 0.0515 0.0432 0.2040 0.1246 0.2597 0.2530 0.3913 0.3320 0.3222 0.4612 0.4581 0.8570 0.9374 0.5498 1.2648 1.2827 0.9532 3.0465 1.9394 2.1972 0.8515 2.5640 0.5487 1.7149 0.6746 2.4016 0.6886 0.7305 2.6392 0.7584 0.8258 1.6253 0.9515 1.5215 0.8619 1.5647 1.0035 1.1131 1.0698 1.1857 1.3348 1.1548 4.0400 2.3666 1.7976 1.7617 2.6978 3.4987 4.3469 1.9514 1.3743 2.2320 1.4528 4.4353 2.1519 1.3403 1.3275 1.3319 1.3570 1.8419 1.5372 4.7918 9.3978 7.1849 10.9517 14.8314 5.4731 5.4845 5.5569 6.1265 6.1598 6.3203 6.3929 6.4333 6.4125 6.4326 6.4817 6.5682 6.5440 6.6172 6.6715 6.6352 0.6881 0.1701 3.5733 2.2531 0.0019 0.4862 1.8741 2.6629 1.0040 2.4527 0.1063 6.0554 1.7048 13.0919 13.2335 3.8172 3.6838 1.1737 8.0616 5.2958 1.5451 0.9372 5.4784 20.7031 7.6324 16.0051 35.2561 11.2523 13.9820 73.0580 6.0191 11.1530 73.8770 18.7121 39.8406 2.3764 178.2611 0.0460 1.2704 1.8185 54.9580 6.4272 2.2546 807.6171 1.1059 3.5389 0.0322 37.3528 22.5460 5.2494 44.7392 28.2908 32.4353 204.8799 74.3802 79.6780 20.6142 8.3921 27.4540 4.4093 8.4428 183.9650 19.7493 19.0142 24.9375 0.0670 45.7226 53.9399 13.6130 90.8002 131.5704 44.2382 200.6143 361.6020 15.4129 73.6142 3.8320 21.0593 16.0074 2.0533 1.0532 3.9685 0.4773 0.6953 3.6899 0.0731 0.1268 34.5804 1.1305 8 8 7 7 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 0.00 0.00 0.04 0.00 0.00 0.31 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 0.15 0.00 0.00 -0.06 0.01 0.03 -0.12 0.00 0.00 -0.15 -0.01 -0.03 -0.12 0.00 0.00 0.15 -0.06 -0.10 -0.05 0.06 0.10 -0.05 -0.18 -0.10 -0.46 0.00 0.00 -0.24 0.17 0.09 -0.46 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 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