Gaussian 09 GINC-KIMIK2033 CBGUSER 000223243 EM64L-G09RevD.01 3-Dec-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 218.1439999999999 0 1 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18982.inp" -scrdir="/scratch/" chk=000223243.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223243 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 13 14 13 15 8 15 26 6 7 13 9 11 10 12 9 10 18 19 20 21 22 23 24 25 16 27 28 17 29 30 31 32 33 34 1.3819 1.4609 1.2121 1.2114 1.4265 1.4208 1.0234 1.4123 1.4152 1.475 1.3998 1.4912 1.3966 1.4917 1.4007 1.4121 1.0955 1.0855 1.1053 1.0983 1.1001 1.0965 1.1004 1.1069 1.5154 1.1047 1.1051 1.5032 1.0961 1.0966 1.1009 1.0982 1.1042 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 15 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 6 6 6 20 20 21 7 7 7 23 23 24 1 1 2 1 1 1 16 16 27 3 3 4 14 14 14 29 29 30 15 15 15 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 14 15 26 26 7 13 13 9 11 11 10 12 12 9 10 10 8 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 5 5 16 27 28 27 28 28 4 17 17 29 30 31 30 31 31 32 33 34 33 34 34 117.9217 126.4617 115.5145 118.0238 119.9875 121.3072 118.6922 119.8845 120.8404 119.263 119.8842 120.4574 119.6559 122.5212 116.9308 120.5479 119.9368 119.8439 120.2193 119.7553 119.5114 120.7331 111.2417 112.9463 111.1459 107.1086 106.9219 107.1658 113.2612 111.2555 111.3151 107.2764 106.9041 106.4651 120.6104 110.4816 128.8859 109.9588 108.6594 100.8823 112.4724 113.2905 110.8894 122.6374 124.0053 113.3573 111.4608 111.6913 110.9371 107.8599 107.4116 107.2686 112.676 109.6682 112.6471 106.6943 108.1282 106.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 15 15 26 26 8 8 26 26 7 7 13 13 6 6 13 13 6 6 7 7 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 4 4 10 10 4 4 9 9 1 1 1 27 27 27 28 28 28 3 3 3 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 14 14 14 8 8 8 8 15 15 15 15 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 2 5 16 27 28 9 10 9 10 3 17 3 17 9 11 9 11 10 12 10 12 1 2 1 2 8 18 8 18 20 21 22 20 21 22 8 19 8 19 23 24 25 23 24 25 6 18 6 18 7 19 7 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 -2.7002 178.8646 -78.0214 45.4733 162.099 0.1399 -179.9886 -179.7802 0.0912 0.0301 -179.9688 179.9485 -0.0505 -0.221 178.5028 -178.884 -0.1602 0.648 -179.9334 179.3458 -1.2356 -54.5414 127.1888 126.7787 -51.4911 -0.32 179.7348 -179.0639 0.9909 50.0854 170.5708 -68.9388 -131.183 -10.6976 109.7928 -0.5302 179.5828 -179.9535 0.1596 168.3783 -70.6866 47.8832 -12.2018 108.7332 -132.697 -179.6933 0.2516 0.4398 -179.6153 -179.8856 -0.0001 -0.0115 179.874 -172.5614 -51.8295 67.7908 66.2016 -173.0664 -53.4462 -60.5369 60.1951 179.8154 118.8191 0.1364 -118.5172 -61.182 -179.8647 61.4817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8241 LenP2D= 26732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00508 0.00632 0.00734 0.00880 0.01131 0.01341 0.01375 0.01415 0.01533 0.01604 0.01744 0.01810 0.01916 0.01983 0.02017 0.02044 0.02084 0.02094 0.03258 0.05082 0.05426 0.05631 0.05817 0.05925 0.07001 0.07156 0.07240 0.07277 0.07327 0.07501 0.11672 0.13783 0.14897 0.15404 0.15931 0.15981 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16015 0.16024 0.16079 0.16091 0.16275 0.20704 0.22992 0.23251 0.23564 0.23696 0.24658 0.24969 0.24999 0.25015 0.25136 0.25654 0.27746 0.30785 0.31936 0.32815 0.32885 0.33121 0.33145 0.33186 0.33283 0.33421 0.33508 0.33644 0.33705 0.33798 0.33850 0.33895 0.33983 0.34043 0.34088 0.34109 0.35126 0.35310 0.35825 0.36587 0.37985 0.41021 0.41316 0.42801 0.43798 0.44688 0.44836 0.47404 0.47475 0.52411 0.57111 0.84344 0.98518 RFO step: Lambda=-7.29571752D-07. 1 2 3 0.00266205 0.00000399 0.00000000 0.00000275 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65105 2.82560 2.37992 2.38916 2.68619 2.64714 1.93367 2.70806 2.71256 2.82591 2.67190 2.87387 2.66138 2.87155 2.67483 2.67990 2.06178 2.07527 2.08531 2.08394 2.08637 2.08544 2.08753 2.08493 2.89513 2.08657 2.08223 2.89080 2.09013 2.08619 2.08421 2.09004 2.07718 2.09005 2.02923 2.25283 2.00866 2.02169 2.09351 2.13164 2.05751 2.08823 2.15272 2.04195 2.07449 2.14399 2.06460 2.15204 2.04815 2.08298 2.10523 2.09925 2.07871 2.12158 2.07236 2.08925 1.93652 1.92299 1.95605 1.89566 1.85756 1.89275 1.92925 1.95445 1.93783 1.89038 1.90101 1.84821 2.12351 1.96569 2.19345 1.93660 1.89502 1.80532 1.94024 1.95679 1.92473 2.15908 2.14324 1.98087 1.91496 1.93742 1.93232 1.88792 1.88696 1.90301 1.94314 1.89456 1.94335 1.89730 1.88697 1.89758 -0.05558 3.11926 -1.48625 0.65102 2.69557 0.00845 -3.13964 -3.13054 0.00455 0.00017 -3.14101 3.13915 -0.00202 -0.00599 3.10937 -3.11206 0.00330 0.02474 -3.13286 3.13230 -0.02531 -0.70337 2.47307 2.47305 -0.63370 -0.01454 3.12681 -3.13154 0.00980 1.26745 -2.91569 -0.80644 -1.89972 0.20032 2.30957 -0.02366 3.12105 3.13321 -0.00526 -2.99113 -0.88164 1.18027 0.13454 2.24403 -1.97725 -3.13226 0.00957 0.01595 -3.12540 -3.13186 0.00659 0.00351 -3.14124 -3.06577 -0.98004 1.13608 1.10661 -3.09085 -0.97473 -1.05682 1.02890 -3.13816 2.08332 -0.00445 -2.09270 -1.05868 3.13673 1.04848 0.00012 -0.00005 -0.00026 -0.00012 -0.00002 -0.00005 0.00001 -0.00020 -0.00011 -0.00024 -0.00009 -0.00004 -0.00009 -0.00006 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00004 -0.00006 -0.00003 -0.00002 -0.00003 0.00012 0.00005 -0.00002 -0.00003 0.00007 -0.00018 0.00011 0.00001 -0.00016 0.00014 -0.00003 -0.00006 0.00009 0.00004 -0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00003 -0.00009 0.00006 0.00010 -0.00001 -0.00005 -0.00003 -0.00003 0.00002 0.00004 -0.00010 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00011 -0.00010 -0.00003 0.00001 -0.00006 0.00000 -0.00013 -0.00011 -0.00011 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 -0.00008 -0.00004 0.00010 -0.00004 0.00003 -0.00005 -0.00005 -0.00001 0.00002 -0.00006 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00018 0.00007 -0.00002 -0.00005 0.00007 -0.00018 0.00010 0.00001 -0.00025 0.00023 -0.00003 -0.00013 0.00015 0.00006 -0.00007 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00008 -0.00027 0.00020 0.00010 -0.00014 0.00006 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0.00006 -0.00007 0.00003 -0.00006 0.00009 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00016 -0.00006 -0.00003 -0.00005 0.00031 0.00002 0.00010 -0.00012 0.00017 -0.00035 0.00020 0.00000 -0.00032 0.00034 -0.00011 -0.00020 0.00031 0.00003 -0.00005 0.00002 -0.00008 -0.00004 0.00013 0.00001 0.00008 -0.00009 0.00008 0.00008 -0.00039 0.00030 0.00021 -0.00027 0.00007 -0.00028 -0.00003 -0.00025 0.00016 0.00035 -0.00004 -0.00032 0.00032 0.00091 0.00032 -0.00031 -0.00019 -0.00047 -0.00024 0.00001 0.00002 -0.00004 -0.00018 -0.00011 0.00001 -0.00010 0.00017 0.00021 -0.00022 0.00009 -0.00006 0.00001 0.00014 0.00005 -0.00122 -0.00015 0.00493 0.00548 0.00520 -0.00053 -0.00037 -0.00043 -0.00027 -0.00083 0.00016 -0.00093 0.00006 -0.00056 0.00016 -0.00121 -0.00049 0.00003 -0.00018 0.00064 0.00043 -0.00281 -0.00169 -0.00345 -0.00232 0.00070 0.00037 0.00004 -0.00029 -0.00104 -0.00056 -0.00111 -0.00035 0.00013 -0.00041 0.00036 0.00005 0.00057 0.00026 -0.00189 -0.00235 -0.00211 -0.00211 -0.00256 -0.00233 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0.00538 0.00588 0.00562 -0.00052 -0.00034 -0.00050 -0.00032 -0.00048 -0.00026 -0.00049 -0.00028 -0.00042 0.00001 -0.00088 -0.00045 0.00002 -0.00026 0.00044 0.00016 -0.00352 -0.00237 -0.00397 -0.00282 0.00048 0.00028 0.00010 -0.00010 -0.00215 -0.00135 -0.00219 -0.00175 -0.00095 -0.00178 0.00033 0.00003 0.00060 0.00030 -0.00287 -0.00354 -0.00329 -0.00315 -0.00382 -0.00356 0.00004 0.00024 -0.00014 0.00005 -0.00045 -0.00014 -0.00027 0.00004 0.00168 0.00131 0.00160 0.00089 0.00053 0.00081 0.00149 0.00113 0.00142 -0.00100 -0.00094 -0.00102 -0.00121 -0.00116 -0.00124 2.65160 2.82515 2.37956 2.38889 2.68604 2.64719 1.93368 2.70765 2.71233 2.82538 2.67178 2.87376 2.66118 2.87138 2.67484 2.67994 2.06178 2.07520 2.08518 2.08384 2.08652 2.08533 2.08758 2.08482 2.89518 2.08658 2.08227 2.89072 2.09012 2.08612 2.08404 2.08996 2.07713 2.08997 2.02936 2.25292 2.00874 2.02152 2.09375 2.13111 2.05781 2.08824 2.15215 2.04252 2.07435 2.14366 2.06506 2.15213 2.04803 2.08301 2.10509 2.09927 2.07883 2.12157 2.07247 2.08914 1.93664 1.92316 1.95540 1.89615 1.85787 1.89234 1.92938 1.95398 1.93777 1.89002 1.90130 1.84869 2.12331 1.96538 2.19392 1.93741 1.89529 1.80494 1.94008 1.95643 1.92457 2.15915 2.14314 1.98089 1.91464 1.93734 1.93239 1.88784 1.88715 1.90324 1.94291 1.89462 1.94324 1.89733 1.88713 1.89767 -0.05662 3.11931 -1.48087 0.65691 2.70120 0.00793 -3.13997 -3.13104 0.00423 -0.00030 -3.14126 3.13866 -0.00230 -0.00641 3.10938 -3.11294 0.00285 0.02476 -3.13312 3.13274 -0.02514 -0.70689 2.47070 2.46908 -0.63652 -0.01406 3.12709 -3.13144 0.00971 1.26530 -2.91704 -0.80863 -1.90147 0.19937 2.30779 -0.02333 3.12108 3.13381 -0.00497 -2.99400 -0.88518 1.17698 0.13139 2.24021 -1.98082 -3.13222 0.00981 0.01581 -3.12534 -3.13230 0.00645 0.00323 -3.14120 -3.06409 -0.97873 1.13768 1.10750 -3.09032 -0.97391 -1.05533 1.03004 -3.13674 2.08232 -0.00539 -2.09372 -1.05990 3.13558 1.04724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000053 0.009369 0.002663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.764229e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 13 14 13 15 8 15 26 6 7 13 9 11 10 12 9 10 18 19 20 21 22 23 24 25 16 27 28 17 29 30 31 32 33 34 1.4029 1.4952 1.2594 1.2643 1.4215 1.4008 1.0233 1.433 1.4354 1.4954 1.4139 1.5208 1.4083 1.5196 1.4155 1.4181 1.091 1.0982 1.1035 1.1028 1.1041 1.1036 1.1047 1.1033 1.532 1.1042 1.1019 1.5297 1.106 1.104 1.1029 1.106 1.0992 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 13 8 8 15 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 6 6 6 20 20 21 7 7 7 23 23 24 1 1 2 1 1 1 16 16 27 3 3 4 14 14 14 29 29 30 15 15 15 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 14 15 26 26 7 13 13 9 11 11 10 12 12 9 10 10 8 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 5 5 16 27 28 27 28 28 4 17 17 29 30 31 30 31 31 32 33 34 33 34 34 116.2661 129.0775 115.088 115.8343 119.9493 122.1341 117.8867 119.6469 123.3418 116.9953 118.8593 122.8418 118.2928 123.3027 117.3503 119.346 120.6207 120.2779 119.1014 121.5574 118.7374 119.705 110.9547 110.1793 112.0737 108.6134 106.4305 108.4465 110.5379 111.9817 111.0293 108.3106 108.9196 105.8948 121.6682 112.6259 125.6753 110.9588 108.5764 103.4371 111.1675 112.1161 110.2791 123.7063 122.7985 113.4953 109.7189 111.0061 110.7138 108.17 108.1147 109.0342 111.3335 108.5501 111.3458 108.7071 108.1152 108.7234 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 14 14 13 13 13 15 15 26 26 8 8 26 26 7 7 13 13 6 6 13 13 6 6 7 7 5 5 11 11 5 5 5 9 9 9 5 5 12 12 5 5 5 10 10 10 4 4 10 10 4 4 9 9 1 1 1 27 27 27 28 28 28 3 3 3 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 13 13 14 14 14 8 8 8 8 15 15 15 15 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 2 5 16 27 28 9 10 9 10 3 17 3 17 9 11 9 11 10 12 10 12 1 2 1 2 8 18 8 18 20 21 22 20 21 22 8 19 8 19 23 24 25 23 24 25 6 18 6 18 7 19 7 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 -3.1847 178.7207 -85.1559 37.301 154.445 0.4844 -179.888 -179.3669 0.2607 0.0099 -179.9664 179.8603 -0.1159 -0.3434 178.1539 -178.308 0.1893 1.4176 -179.4998 179.4676 -1.4499 -40.3 141.6964 141.6954 -36.3083 -0.833 179.153 -179.4242 0.5618 72.6197 -167.0569 -46.2055 -108.846 11.4774 132.3288 -1.3556 178.8231 179.5198 -0.3015 -171.3791 -50.514 67.6244 7.7084 128.5735 -113.2881 -179.4653 0.5485 0.9141 -179.072 -179.4421 0.3776 0.2008 -179.9795 -175.6556 -56.1523 65.0925 63.4041 -177.0925 -55.8478 -60.5514 58.9519 -179.8034 119.3654 -0.255 -119.903 -60.6581 179.7215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254965 0.000000 6.969997 7.547431 0.000000 6.347773 6.510536 2.311366 0.000000 2.347679 2.426847 5.227219 4.227835 0.000000 2.927207 3.541544 4.154187 3.748425 1.412343 0.000000 3.478513 3.077665 5.289199 3.706836 1.415177 2.448550 0.000000 4.951058 5.113141 2.924576 1.426461 2.802508 2.424510 2.429364 0.000000 4.252072 4.759567 2.812839 2.478949 2.433936 1.399752 2.817125 1.400723 0.000000 4.643552 4.425023 4.315715 2.419367 2.433636 2.816978 1.396565 1.412077 2.442659 0.000000 2.872281 3.912634 4.778270 4.973640 2.525445 1.491226 3.820696 3.784118 2.494741 4.307999 0.000000 3.923958 2.992355 6.708601 4.915358 2.523467 3.817579 1.491666 3.794875 4.308784 2.497392 5.048569 0.000000 1.381907 1.212149 6.606307 5.701931 1.474966 2.516976 2.486470 4.277162 3.793655 3.771083 2.943320 2.879582 0.000000 1.460896 2.695171 8.380654 7.802972 3.716055 4.321646 4.764225 6.399413 5.679499 6.017998 3.999564 4.910736 2.436098 0.000000 7.193865 7.563731 1.211362 1.420773 5.228967 4.422234 4.963663 2.542093 3.024095 3.773312 5.355112 6.263942 6.685785 8.644813 0.000000 2.437589 3.145084 8.732086 8.416362 4.371903 4.721586 5.584619 7.017065 6.112841 6.797271 4.023431 5.865854 3.112830 1.515355 9.134911 0.000000 8.620978 8.906650 2.400748 2.443663 6.601082 5.894661 6.149745 3.819927 4.503856 4.835494 6.858242 7.313174 8.072759 10.078944 1.503157 10.614377 0.000000 4.972983 5.663758 2.093365 2.731030 3.427076 2.164638 3.912619 2.169526 1.095512 3.435869 2.696830 5.404272 4.678645 6.349060 2.717655 6.640875 4.209491 0.000000 5.548925 5.149312 4.838080 2.634732 3.415630 3.902458 2.149923 2.176893 3.428175 1.085482 5.393471 2.692395 4.635111 6.869493 4.054859 7.722323 4.822948 4.335279 0.000000 2.209360 3.805353 5.613908 5.724576 2.787564 2.153984 4.147470 4.484964 3.293062 4.831955 1.105261 5.199103 2.788245 3.186803 6.167500 3.317080 7.661205 3.562702 5.898087 0.000000 3.850200 5.009380 4.279549 4.978702 3.449795 2.169590 4.615348 4.016919 2.620286 4.838638 1.098312 5.949734 4.024591 4.927294 5.063990 4.877856 6.542041 2.357724 5.904280 1.772604 0.000000 3.175885 3.723810 5.382158 5.572901 2.907263 2.148868 4.212947 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325785 0.000000 7.137816 7.754168 0.000000 6.473247 6.536471 2.350807 0.000000 2.412146 2.453363 5.364572 4.263882 0.000000 2.928762 3.663396 4.284933 3.779760 1.433042 0.000000 3.631807 2.996948 5.410387 3.735078 1.435427 2.483532 0.000000 5.074826 5.153383 2.998904 1.421469 2.843922 2.457932 2.466792 0.000000 4.302366 4.855694 2.926992 2.496711 2.461151 1.413908 2.849097 1.415461 0.000000 4.787817 4.375270 4.393368 2.425691 2.448540 2.830778 1.408343 1.418142 2.445846 0.000000 2.824359 4.188161 4.875009 4.998885 2.600403 1.520789 3.902958 3.821355 2.502800 4.349865 0.000000 4.181372 2.863306 6.831864 4.934985 2.595253 3.897733 1.519557 3.837392 4.367628 2.514191 5.195034 0.000000 1.402876 1.259402 6.773607 5.757569 1.495405 2.563114 2.510909 4.338590 3.846634 3.801434 3.064331 2.959476 0.000000 1.495243 2.739816 8.600537 7.950317 3.791150 4.379892 4.897353 6.542894 5.774403 6.158249 4.055216 5.129004 2.461787 0.000000 7.330637 7.650383 1.264290 1.400806 5.293052 4.494085 5.001883 2.548180 3.083170 3.774489 5.418121 6.287629 6.775570 8.819007 0.000000 2.494333 3.324140 9.025546 8.591739 4.506174 4.878151 5.721568 7.195006 6.281978 6.940315 4.241094 6.046791 3.228437 1.532039 9.362326 0.000000 8.783940 8.970522 2.456385 2.451732 6.670110 5.983738 6.180269 3.838109 4.583270 4.834203 6.947611 7.307416 8.164555 10.274430 1.529744 10.854351 0.000000 4.999633 5.791136 2.207061 2.736677 3.453954 2.178323 3.939943 2.167049 1.091045 3.430585 2.686260 5.458097 4.736459 6.436072 2.786865 6.821020 4.309550 0.000000 5.726611 5.068816 4.896503 2.633560 3.441045 3.928944 2.162559 2.181883 3.440999 1.098186 5.447870 2.682938 4.671925 7.035728 4.030884 7.870723 4.780524 4.336566 0.000000 2.526017 4.415205 5.444949 5.595360 3.010776 2.175051 4.335575 4.423183 3.166605 4.874701 1.103499 5.525688 3.220795 3.662513 6.006759 4.042929 7.521196 3.332699 5.953640 0.000000 3.915769 5.219976 4.300167 4.921065 3.485671 2.164709 4.639120 3.974457 2.563107 4.806436 1.102775 6.035461 4.129000 5.093508 5.056000 5.139457 6.566482 2.283527 5.879041 1.791829 0.000000 2.673964 3.812124 5.736774 5.772069 2.863774 2.189453 4.233367 4.541940 3.318654 4.888818 1.104058 5.354029 2.895048 3.635512 6.253819 3.473820 7.772342 3.571371 5.969962 1.768012 1.790406 0.000000 5.222585 3.950832 6.966069 4.842884 3.492433 4.649505 2.168766 4.003830 4.838972 2.587004 6.052144 1.103569 4.041029 6.192580 6.240334 7.147593 7.062967 5.902804 2.284381 6.398837 6.807159 6.307097 0.000000 3.839266 2.705021 7.486536 5.693250 2.878353 4.246972 2.187693 4.541909 4.908867 3.306699 5.389288 1.104672 2.838569 4.611535 7.013553 5.717000 8.074192 5.986188 3.533531 5.510398 6.331967 5.539619 1.790016 0.000000 4.376120 2.529551 7.397205 5.565517 2.970970 4.295687 2.174752 4.455572 4.881027 3.206245 5.469885 1.103298 3.030654 5.139003 6.892336 5.844196 7.921922 5.950764 3.382840 5.906997 6.321918 5.414724 1.795746 1.762143 0.000000 7.050160 6.866949 3.222667 1.023254 4.756898 4.531798 3.935632 2.073907 3.373571 2.528886 5.860134 4.884592 6.216041 8.498676 2.063627 9.210586 2.503405 3.740331 2.284880 6.438328 5.873845 6.585654 4.566838 5.688637 5.529294 0.000000 2.122934 2.408090 9.169712 8.255372 4.028961 4.914938 4.879489 6.843747 6.274186 6.234889 4.870063 4.775395 2.583307 1.104166 9.251066 2.188152 10.651473 7.057536 6.992310 4.571111 5.948676 4.460993 5.807852 4.135244 4.697920 8.688792 0.000000 2.053189 3.728637 8.925560 8.404675 4.439882 4.874163 5.550604 7.035644 6.214414 6.735579 4.418842 5.833729 3.284941 1.101871 9.204262 2.198262 10.659941 6.793604 7.618622 3.763732 5.395875 4.164609 6.846128 5.210180 5.990767 8.983118 1.810156 0.000000 3.447752 4.121349 10.119506 9.681442 5.551601 5.974538 6.710429 8.279099 7.380915 7.972153 5.308005 6.895300 4.202409 2.171164 10.462837 1.106047 11.954207 7.913301 8.870680 5.032755 6.174848 4.536414 7.986950 6.471500 6.642537 10.283090 2.548034 2.542383 0.000000 2.733726 4.019235 8.618465 8.472795 4.660642 4.698632 6.007189 7.125772 6.047761 7.090579 3.750576 6.576995 3.634319 2.185966 9.094674 1.103964 10.613987 6.423085 8.095674 3.509351 4.502696 2.960719 7.669176 6.336049 6.455490 9.187977 3.107167 2.550843 1.789861 0.000000 2.799534 2.864257 8.905098 8.356668 4.300959 4.774599 5.419785 6.968151 6.142879 6.645344 4.307543 5.679223 3.041673 2.181485 9.175243 1.102918 10.638231 6.736103 7.535869 4.386241 5.188314 3.409596 6.777028 5.496579 5.302432 8.931004 2.513595 3.110288 1.788390 1.797039 0.000000 9.018565 9.224407 3.180089 2.759995 6.931511 6.368621 6.320812 4.129787 5.014744 4.951754 7.417607 7.337028 8.417327 10.508193 2.189604 11.225894 1.106001 4.862033 4.753074 7.877234 7.135807 8.301761 6.982293 8.027548 8.058060 2.560612 10.830720 10.834479 12.310795 11.039863 11.064782 0.000000 9.445219 9.789193 2.564370 3.370031 7.442044 6.600983 7.093061 4.672324 5.187660 5.793518 7.386612 8.294774 8.923873 10.933416 2.149004 11.446682 1.099194 4.700518 5.830019 7.943171 6.859324 8.227409 8.107959 9.041917 8.896783 3.572712 11.390630 11.276011 12.547442 11.113984 11.263650 1.792010 0.000000 9.172470 9.092201 3.183038 2.755928 6.929438 6.367102 6.313042 4.126021 5.009522 4.947027 7.411242 7.326662 8.409651 10.642222 2.189761 11.166663 1.106004 4.852206 4.749999 8.089902 7.072269 8.132103 7.007569 8.193220 7.833865 2.552099 10.952231 11.123370 12.267264 10.983811 10.846043 1.790856 1.792195 0.000000 1.0462474 0.2144239 0.1824998 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8201 LenP2D= 26461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.605541425439 -784.561757865808 0.043783559631 -784.856978156185 -0.295220290377 -784.924361483367 -0.067383327182 -785.019218849471 -0.094857366104 -785.024238918856 -0.005020069384 -785.025383678391 -0.001144759535 -785.025562861488 -0.000179183096 -785.025578610024 -0.000015748536 -785.025579821883 -0.000001211859 -785.025666055495 -0.000086233612 -785.025666276428 -0.000000220934 -785.025666252887 0.000000023541 -785.025666339541 -0.000000086654 -785.025666346997 -0.000000007456 -785.025666347394 -0.000000000397 -785.025666347419 -0.000000000025 -785.025666347436 -0.000000000018 -785.025666347 18 7.821184457087e+02 -4.219637942699e+03 1.458906380264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14881621e-01 -9.69258349e-01 1.90953659e-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 8 8 8 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 1 1 0.011928183 0.001560696 0.016959108 -0.034746207 -0.020771896 -0.056282411 -0.014894729 0.070858073 0.019775054 0.000976879 0.006008147 0.001768369 0.007358371 -0.002662471 -0.002377448 -0.001138758 -0.000937239 0.002278744 0.000582830 -0.002449785 -0.004467535 0.018361647 -0.008847263 -0.001439061 0.002243005 0.012450128 0.003785232 -0.000626105 0.007079620 0.002039753 -0.007836795 0.014520149 0.009352377 -0.012215229 -0.010463389 -0.009506118 0.023787722 0.014566763 0.039616667 -0.004437073 -0.003185619 0.008800695 0.002687789 -0.070545431 -0.020295844 -0.003978027 0.005612751 -0.008207700 0.019252615 0.002452678 0.001706106 -0.002131853 -0.004107568 -0.001394875 0.003838959 -0.006398595 -0.001570320 0.002217025 0.000347712 -0.002199182 0.004841642 0.000497262 -0.000890050 -0.002536442 0.002338591 -0.003926800 0.005201281 -0.002243185 0.000268473 -0.002744526 -0.002022111 0.003486133 0.001418874 -0.000430762 0.002045468 0.001631103 0.001716879 0.000603300 -0.002727412 0.001089125 0.000311766 -0.006746600 0.000180084 -0.002496405 -0.006032733 0.000104280 0.002042137 0.002490780 0.003027645 0.004138453 -0.000154980 -0.001675202 -0.001396303 -0.001444608 -0.004984340 0.002319406 -0.003372319 0.000213691 -0.000127849 -0.001054306 -0.002899418 -0.004719339 0.070858073 0.014395972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.041084325205 -785.041116231359 -0.000031906154 -785.041116230534 0.000000000825 -785.041116413982 -0.000000183448 -785.041116498119 -0.000000084137 -785.041116513066 -0.000000014946 -785.041116513695 -0.000000000629 -785.041116513722 -0.000000000027 -785.041116513745 -0.000000000023 -785.041116514 9 7.812177877485e+02 -4.182537345692e+03 1.440904218564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85926 0.95055 0.90778 1.03212 1.22019 1.15780 0.23779 0.42309 0.35035 1.13252 0.85916 0.97214 0.87137 1.22691 1.05978 1.09170 0.36248 0.35484 0.32342 1.13252 0.85919 0.97403 0.86301 1.32154 1.03978 1.01565 0.43515 0.24155 0.36956 1.15916 0.83111 0.82487 0.74653 0.97010 1.00340 1.14443 0.12318 0.19522 0.45198 1.17428 0.81383 0.74165 0.52106 0.86922 0.90682 0.84751 -0.01679 -0.06290 0.19244 1.17444 0.81379 0.75772 0.42717 0.92110 0.89175 0.74543 -0.15489 -0.16439 0.16778 1.17444 0.81385 0.75857 0.40364 0.91689 0.89177 0.75295 -0.11700 -0.15178 0.15131 1.17440 0.81402 0.76908 0.28534 0.80994 0.94869 0.80994 -0.10053 -0.21097 0.14669 1.17431 0.81395 0.74648 0.58944 0.92211 0.91925 0.79792 0.13390 0.25412 0.24586 1.17430 0.81401 0.74237 0.58269 0.91929 0.89962 0.82327 0.26587 0.22951 0.27443 1.17418 0.81426 0.72345 0.73604 0.93449 0.87094 0.92879 0.22027 0.17580 0.23417 1.17418 0.81429 0.72324 0.73355 0.92984 0.87356 0.93245 0.20871 0.17937 0.24060 1.17462 0.81369 0.79699 0.32540 0.91686 0.74793 0.77743 0.08196 0.16002 0.08289 1.17444 0.81420 0.75067 0.60356 0.66321 0.95038 0.95969 0.05671 0.12102 0.16563 1.17458 0.81419 0.79424 0.24719 0.89327 0.83391 0.73965 0.07333 0.06366 0.15250 1.17423 0.81439 0.72782 0.67546 0.91661 0.88395 0.91652 0.20403 0.15076 0.20488 1.17419 0.81430 0.72470 0.72686 0.87366 0.93881 0.92689 0.16386 0.24935 0.20755 0.50622 0.18032 0.51604 0.25732 0.50604 0.23926 0.51307 0.25477 0.50935 0.26513 0.51399 0.27141 0.50751 0.25996 0.50433 0.23043 0.49790 0.18887 0.51020 0.25437 0.51620 0.26308 0.50720 0.27499 0.50906 0.26543 0.50838 0.24070 0.50491 0.25735 0.50484 0.22524 0.50495 0.25766 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 O O O 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 H H -0.271355 -0.254325 -0.252002 -0.449992 0.012870 0.420103 0.405348 0.553392 -0.597350 -0.725369 -0.812390 -0.809806 0.122199 -0.259511 0.213481 -0.668660 -0.800158 0.313465 0.226636 0.254704 0.232158 0.225522 0.214606 0.232527 0.265239 0.313225 0.235428 0.220717 0.217812 0.225508 0.250922 0.237745 0.269924 0.237387 0.00000 4.19158682e-01 -9.49062997e-01 2.91126553e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0654 -2.4123 0.0740 2.6381 -80.6694 -97.8154 -105.2334 -20.4335 -11.1052 -0.6311 13.9033 -3.2427 -10.6606 -20.4335 -11.1052 -0.6311 43.1341 6.6427 -53.1662 -2.3941 -27.8418 -2.5370 3.5377 8.9327 -22.7566 -1.4925 -5207.3513 -1182.1408 -355.1367 -222.9357 -182.9524 57.1289 -170.6669 -2.1275 -181.9472 -1248.4157 -1084.9225 -265.5841 -100.5648 -20.9424 19.2170 0 -785.0411165 7.072E-9 6.069E-5 10.3367752,-2.4108595,-7.9259157,-15.1917881,-8.2564588,-0.4691858 C01 [X(C13H17N1O3)] 0.4191587 -0.949063 0.0291127 @ -0.000103111 -0.000041643 0.000155657 0.000131979 0.000085721 0.000205039 0.000082311 -0.000097519 -0.000021059 -0.000017782 0.000062812 0.000023189 -0.000075920 -0.000026431 -0.000015862 0.000016778 -0.000046704 -0.000101331 0.000056746 0.000001228 0.000047234 -0.000017170 -0.000005547 -0.000010134 -0.000097528 -0.000019988 0.000038100 -0.000059000 0.000001629 -0.000003937 -0.000039427 -0.000014689 0.000120165 -0.000019590 -0.000000801 -0.000069864 0.000164996 -0.000023352 -0.000325051 0.000083697 0.000018952 -0.000077868 -0.000068093 -0.000021570 -0.000023461 -0.000013669 0.000035093 -0.000067395 0.000038349 0.000031460 0.000009910 0.000010178 0.000000931 0.000000101 -0.000002494 0.000035055 0.000010154 0.000003269 -0.000020974 -0.000024661 -0.000038694 -0.000019032 -0.000046822 0.000014541 -0.000019890 -0.000034348 -0.000033384 0.000025190 0.000035705 0.000043601 0.000003057 0.000031580 0.000016381 0.000032598 0.000026077 0.000008258 -0.000007701 -0.000001497 -0.000011221 0.000015575 0.000013225 0.000018230 0.000032245 0.000007638 0.000011003 -0.000002932 0.000018691 -0.000023284 -0.000035498 0.000001831 -0.000016541 -0.000016798 0.000058702 -0.000019403 0.000033540 -0.000004437 -0.000021822 -0.000001561 -0.000004454 -0.000022188 0.000007546 0.000029180 218.1439999999999 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223243 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19729.inp" -scrdir="/scratch/" chk=000223243-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 000223243 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000064 0.053113 0.016455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.363419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.3741966048 204 476 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325785 0.000000 7.137815 7.754168 0.000000 6.473247 6.536471 2.350807 0.000000 2.412146 2.453363 5.364572 4.263883 0.000000 2.928762 3.663397 4.284932 3.779760 1.433042 0.000000 3.631806 2.996948 5.410386 3.735078 1.435427 2.483531 0.000000 5.074826 5.153382 2.998904 1.421469 2.843922 2.457932 2.466792 0.000000 4.302365 4.855694 2.926991 2.496712 2.461151 1.413907 2.849097 1.415462 0.000000 4.787817 4.375270 4.393367 2.425690 2.448540 2.830778 1.408343 1.418141 2.445846 0.000000 2.824358 4.188161 4.875009 4.998885 2.600403 1.520789 3.902958 3.821356 2.502800 4.349865 0.000000 4.181373 2.863306 6.831863 4.934985 2.595253 3.897734 1.519557 3.837392 4.367628 2.514192 5.195034 0.000000 1.402876 1.259401 6.773607 5.757570 1.495405 2.563114 2.510909 4.338590 3.846635 3.801434 3.064331 2.959477 0.000000 1.495243 2.739817 8.600536 7.950318 3.791150 4.379893 4.897353 6.542894 5.774402 6.158249 4.055215 5.129005 2.461787 0.000000 7.330637 7.650384 1.264290 1.400806 5.293052 4.494085 5.001883 2.548181 3.083170 3.774489 5.418122 6.287629 6.775571 8.819007 0.000000 2.494334 3.324140 9.025545 8.591739 4.506174 4.878151 5.721568 7.195006 6.281978 6.940315 4.241093 6.046791 3.228437 1.532039 9.362326 0.000000 8.783940 8.970521 2.456386 2.451731 6.670111 5.983738 6.180269 3.838108 4.583270 4.834203 6.947611 7.307416 8.164555 10.274430 1.529744 10.854351 0.000000 4.999632 5.791136 2.207061 2.736678 3.453954 2.178323 3.939943 2.167050 1.091045 3.430584 2.686260 5.458097 4.736459 6.436071 2.786866 6.821020 4.309550 0.000000 5.726610 5.068816 4.896503 2.633560 3.441045 3.928944 2.162559 2.181883 3.440999 1.098186 5.447870 2.682937 4.671925 7.035728 4.030884 7.870723 4.780524 4.336566 0.000000 2.526017 4.415206 5.444949 5.595360 3.010776 2.175051 4.335574 4.423183 3.166605 4.874701 1.103498 5.525689 3.220796 3.662512 6.006759 4.042929 7.521196 3.332698 5.953640 0.000000 3.915768 5.219975 4.300166 4.921065 3.485671 2.164709 4.639120 3.974457 2.563106 4.806436 1.102774 6.035461 4.129000 5.093507 5.056001 5.139456 6.566482 2.283527 5.879041 1.791828 0.000000 2.673964 3.812124 5.736774 5.772069 2.863774 2.189453 4.233366 4.541941 3.318653 4.888817 1.104058 5.354029 2.895048 3.635512 6.253820 3.473820 7.772342 3.571370 5.969962 1.768013 1.790405 0.000000 5.222585 3.950832 6.966069 4.842884 3.492433 4.649506 2.168767 4.003830 4.838973 2.587004 6.052144 1.103569 4.041029 6.192581 6.240334 7.147593 7.062967 5.902804 2.284381 6.398838 6.807159 6.307097 0.000000 3.839266 2.705022 7.486536 5.693250 2.878353 4.246972 2.187693 4.541909 4.908867 3.306699 5.389289 1.104672 2.838569 4.611535 7.013553 5.717000 8.074191 5.986188 3.533530 5.510399 6.331967 5.539619 1.790016 0.000000 4.376120 2.529550 7.397204 5.565517 2.970970 4.295687 2.174752 4.455571 4.881027 3.206245 5.469884 1.103298 3.030653 5.139003 6.892336 5.844195 7.921922 5.950763 3.382840 5.906996 6.321918 5.414723 1.795746 1.762143 0.000000 7.050159 6.866948 3.222668 1.023254 4.756899 4.531798 3.935631 2.073906 3.373571 2.528885 5.860134 4.884591 6.216041 8.498676 2.063627 9.210586 2.503405 3.740332 2.284881 6.438327 5.873845 6.585654 4.566837 5.688636 5.529294 0.000000 2.122934 2.408090 9.169712 8.255372 4.028961 4.914939 4.879489 6.843747 6.274186 6.234890 4.870062 4.775395 2.583307 1.104167 9.251066 2.188151 10.651473 7.057535 6.992309 4.571112 5.948676 4.460994 5.807852 4.135244 4.697919 8.688792 0.000000 2.053188 3.728637 8.925559 8.404675 4.439881 4.874163 5.550604 7.035644 6.214413 6.735579 4.418841 5.833729 3.284940 1.101870 9.204262 2.198262 10.659940 6.793604 7.618621 3.763732 5.395874 4.164609 6.846128 5.210180 5.990766 8.983118 1.810157 0.000000 3.447753 4.121350 10.119506 9.681443 5.551601 5.974538 6.710430 8.279099 7.380915 7.972154 5.308005 6.895301 4.202409 2.171165 10.462837 1.106047 11.954207 7.913300 8.870681 5.032755 6.174847 4.536414 7.986951 6.471501 6.642536 10.283091 2.548035 2.542384 0.000000 2.733727 4.019235 8.618465 8.472796 4.660642 4.698633 6.007189 7.125773 6.047761 7.090579 3.750576 6.576996 3.634319 2.185965 9.094675 1.103963 10.613987 6.423085 8.095674 3.509352 4.502696 2.960720 7.669177 6.336050 6.455489 9.187978 3.107167 2.550843 1.789860 0.000000 2.799535 2.864257 8.905097 8.356668 4.300959 4.774599 5.419785 6.968150 6.142879 6.645343 4.307543 5.679224 3.041672 2.181485 9.175243 1.102918 10.638230 6.736102 7.535868 4.386241 5.188314 3.409596 6.777028 5.496580 5.302432 8.931004 2.513595 3.110288 1.788391 1.797039 0.000000 9.018565 9.224407 3.180090 2.759994 6.931511 6.368621 6.320811 4.129786 5.014744 4.951754 7.417607 7.337028 8.417327 10.508193 2.189604 11.225894 1.106001 4.862033 4.753074 7.877234 7.135807 8.301761 6.982293 8.027548 8.058060 2.560611 10.830720 10.834479 12.310795 11.039864 11.064781 0.000000 9.445219 9.789193 2.564370 3.370031 7.442044 6.600983 7.093061 4.672324 5.187660 5.793518 7.386612 8.294774 8.923873 10.933416 2.149004 11.446682 1.099194 4.700519 5.830019 7.943170 6.859324 8.227408 8.107959 9.041916 8.896783 3.572713 11.390630 11.276011 12.547442 11.113984 11.263650 1.792010 0.000000 9.172471 9.092201 3.183039 2.755928 6.929438 6.367102 6.313042 4.126021 5.009523 4.947027 7.411243 7.326662 8.409651 10.642222 2.189762 11.166663 1.106005 4.852207 4.749999 8.089902 7.072270 8.132103 7.007569 8.193220 7.833866 2.552100 10.952232 11.123370 12.267265 10.983812 10.846043 1.790856 1.792195 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,11,12,17,14,9,10,6,7,15,8,5,13,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:34OO1O1NC3C3C3C3C3C3CCC3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s6;s7;s1s2s5;s1;s3s4;s14;s15;s9;s10;s11;s11;s11;s12;s12;s12;s4;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0462472 0.2144239 0.1824998 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= 9316 NPrTT= 47379 LenC2= 8201 LenP2D= 26461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.619875795181 -784.474316365230 0.145559429951 -784.839209113001 -0.364892747771 -784.938818917945 -0.099609804944 -785.029429980008 -0.090611062063 -785.038488036928 -0.009058056920 -785.040794037424 -0.002306000496 -785.041055839633 -0.000261802209 -785.041087066659 -0.000031227026 -785.041089481605 -0.000002414946 -785.041089399354 0.000000082251 -785.041089617071 -0.000000217716 -785.041089678003 -0.000000060933 -785.041089787849 -0.000000109846 -785.041089811103 -0.000000023253 -785.041089812650 -0.000000001548 -785.041089812760 -0.000000000110 -785.041089812788 -0.000000000028 -785.041089812767 0.000000000021 -785.041089813 19 7.812179073713e+02 -4.182537555358e+03 1.440904361569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942003. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 5.06D+02 1.77D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.39D+02 2.62D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.76D-01 6.99D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.66D-04 9.62D-04. 66 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 1.71D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.35D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 8.41D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.285 1.967 167.642 -0.176 -1.392 91.125 411.873 23.057 342.411 -6.385 -15.485 153.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2076.100S Sun Dec 3 17:14:13 2017 -18.79702 -18.75183 -18.74610 -14.05106 -10.02240 -10.01655 -9.96094 -9.95254 -9.92705 -9.92446 -9.91785 -9.91195 -9.90897 -9.89686 -9.89241 -9.88613 -9.88291 -0.99766 -0.95928 -0.91937 -0.87153 -0.78572 -0.71692 -0.71235 -0.69530 -0.66919 -0.63645 -0.62039 -0.59747 -0.57271 -0.54491 -0.51219 -0.49991 -0.47831 -0.46513 -0.43697 -0.42313 -0.41847 -0.41481 -0.40067 -0.38691 -0.37741 -0.37545 -0.37152 -0.36355 -0.35959 -0.35627 -0.35296 -0.35130 -0.34979 -0.33687 -0.33098 -0.32573 -0.31581 -0.30905 -0.30373 -0.28451 -0.26444 -0.24814 -0.22316 -0.21756 -0.21050 -0.20023 -0.07615 -0.03574 -0.03436 0.00696 0.03901 0.05939 0.08456 0.09169 0.09558 0.10174 0.10367 0.11054 0.12001 0.12613 0.13415 0.14035 0.14744 0.15451 0.15961 0.16761 0.17180 0.17343 0.17638 0.17846 0.18659 0.19208 0.19757 0.19797 0.20655 0.22369 0.23525 0.24068 0.24256 0.24616 0.25224 0.25678 0.26555 0.26676 0.27056 0.27806 0.28291 0.28819 0.29156 0.30241 0.31680 0.31931 0.32469 0.33301 0.34584 0.35696 0.36268 0.37521 0.38334 0.38881 0.39126 0.39619 0.39754 0.41021 0.42125 0.42657 0.44197 0.45553 0.46132 0.46947 0.48540 0.48661 0.49585 0.49865 0.50968 0.53160 0.56289 0.57635 0.58924 0.60000 0.62663 0.64242 0.65810 0.69256 0.69895 0.71879 0.74090 0.76220 0.76806 0.79602 0.80919 0.82095 0.82607 0.86743 0.88055 0.89120 0.90952 0.91403 0.92040 0.93238 0.95570 0.96962 0.98914 1.00327 1.01851 1.03210 1.04260 1.07360 1.08052 1.08744 1.10397 1.10860 1.11588 1.14031 1.15864 1.16512 1.18391 1.20122 1.21752 1.23247 1.24398 1.27474 1.33323 1.34822 1.35979 1.38957 1.45750 1.67207 1.69980 1.74292 22.29102 22.40305 22.49204 22.52983 22.60131 22.60389 22.60756 22.61930 22.64539 22.65251 22.69732 22.73688 22.81105 31.48392 41.51525 41.53617 41.57008 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 O O O 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 H H -0.271357 -0.254349 -0.252091 -0.450036 0.012944 0.420123 0.405297 0.553464 -0.597594 -0.725187 -0.812385 -0.809702 0.122192 -0.259590 0.213651 -0.668803 -0.800161 0.313457 0.226620 0.254695 0.232158 0.225516 0.214591 0.232508 0.265204 0.313217 0.235439 0.220762 0.217853 0.225554 0.250958 0.237741 0.269924 0.237387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.271357 -0.254349 -0.252091 -0.136818 0.012944 0.420123 0.405297 0.553464 -0.284137 -0.498567 -0.100016 -0.097399 0.122192 0.196611 0.213651 0.025561 -0.055109 0.00000 -4.55388963e-01 8.60411523e-01 3.59710430e-01 2.57284673e+02 1.96716199e+00 1.67642148e+02 -1.75693813e-01 -1.39212447e+00 9.11251374e+01 -70.4626 -7.6030 -4.1098 0.0003 0.0004 0.0007 7.4077 33.2650 42.7612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.4546 33.2183 42.7588 54.9765 63.5990 89.0668 97.9025 122.1811 153.2097 171.4142 181.6998 203.7805 225.8248 240.0231 242.6003 274.6050 287.7187 308.9403 331.0152 382.4356 417.4885 430.7044 513.8057 529.8808 535.1220 553.9470 566.5038 575.2454 615.0128 660.0918 692.2709 708.7312 747.4694 773.7377 816.5222 827.0827 869.9843 902.2324 927.6734 954.0679 977.7658 990.0110 996.6843 1031.1668 1034.1763 1047.0621 1050.3895 1051.2539 1058.0221 1093.7781 1152.2055 1174.6158 1228.4715 1235.9193 1261.7334 1278.1139 1316.0563 1352.4853 1370.3211 1376.4726 1387.8805 1394.7156 1403.1399 1409.4901 1441.1198 1449.4983 1455.3127 1458.5464 1464.3812 1467.9172 1468.4652 1476.4669 1485.0767 1489.2715 1508.6715 1583.9223 1603.2830 1617.7434 1636.5989 2987.2420 2991.0076 2991.4281 2994.3568 3027.6885 3072.0162 3077.4469 3080.3524 3085.2606 3090.9167 3090.9738 3094.9063 3108.1015 3116.7692 3136.8651 3189.1951 3519.5209 1.0438 3.7380 3.7232 5.0580 4.9534 3.8808 3.3292 4.2917 1.0918 1.5894 1.4186 3.3851 2.8409 3.2791 1.5314 4.6677 3.8683 2.9074 3.2550 4.0157 5.0848 3.2986 4.2396 3.0733 4.6550 3.9089 4.3292 3.4631 2.7791 1.3458 4.0014 4.2381 2.9580 4.0186 1.4464 3.6130 1.5180 4.6335 1.3831 2.3957 4.0630 1.7939 2.4710 1.6648 3.8707 1.5743 1.6636 1.6709 2.1847 2.1497 1.6836 2.2771 2.6412 2.3309 1.5209 1.1165 4.6920 1.2892 6.3762 1.2693 1.2375 2.1330 1.2274 1.4084 1.7090 1.1252 1.1052 1.0921 1.0477 1.1203 1.0479 1.1110 1.0549 1.4460 2.2915 5.3713 8.7846 5.2779 5.3561 1.0384 1.0360 1.0368 1.0363 1.0593 1.0983 1.0971 1.0969 1.0977 1.1008 1.1020 1.1007 1.0912 1.1058 1.0979 1.0929 1.0763 0.0031 0.0024 0.0040 0.0090 0.0118 0.0181 0.0188 0.0377 0.0151 0.0275 0.0276 0.0828 0.0854 0.1113 0.0531 0.2074 0.1887 0.1635 0.2101 0.3460 0.5222 0.3605 0.6594 0.5084 0.7854 0.7067 0.8186 0.6752 0.6193 0.3455 1.1298 1.2542 0.9737 1.4175 0.5682 1.4562 0.6769 2.2223 0.7013 1.2848 2.2886 1.0360 1.4462 1.0430 2.4391 1.0169 1.0814 1.0879 1.4409 1.5152 1.3169 1.8511 2.3485 2.0978 1.4265 1.0746 4.7880 1.3894 7.0544 1.4169 1.4045 2.4446 1.4238 1.6485 2.0912 1.3929 1.3791 1.3688 1.3238 1.4223 1.3313 1.4269 1.3708 1.8896 3.0730 7.9396 13.3044 8.1383 8.4525 5.4595 5.4605 5.4662 5.4745 5.7214 6.1069 6.1219 6.1324 6.1560 6.1965 6.2032 6.2119 6.2108 6.3293 6.3648 6.5496 7.8553 0.0737 2.5174 0.7673 6.1450 6.2983 0.0988 1.4257 4.8472 1.2702 4.0323 1.9807 2.1799 0.2143 0.3787 1.6698 0.6444 3.1804 1.6744 17.5847 0.8871 6.3434 2.5456 0.1640 4.8812 0.0973 10.6919 0.6001 3.8560 5.6235 67.3688 12.9412 8.8636 6.6766 0.8428 0.9295 1.8802 25.0657 1.2741 26.6462 24.6411 5.9621 19.6229 5.2072 7.7917 286.7868 8.3534 15.2527 10.1829 59.1547 27.8009 41.8787 87.4459 259.2033 71.6707 65.7533 2.0398 12.4630 4.9047 83.3296 76.1165 26.6774 158.4020 36.3374 17.0314 20.4635 51.1891 28.1887 14.3033 13.0918 13.9684 23.4456 51.9965 20.6188 8.8523 383.6986 28.3250 298.3656 152.8221 109.8673 8.5475 21.2791 25.9385 19.6639 37.1834 14.8647 15.9688 15.4487 45.8489 13.9117 2.9058 18.4061 25.9291 30.2506 7.3611 4.7279 11.9566 8 8 8 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 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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