Gaussian 09 GINC-KIMIK2098 CBGUSER 000140515 EM64L-G09RevD.01 13-Jul-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 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9962.inp" -scrdir="/scratch/" chk=000140515.chk nprocshared=8 mem=21GB #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 000140515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 12 18 13 19 4 20 7 7 8 10 7 9 11 14 21 15 22 16 23 17 24 14 16 15 17 25 26 27 28 29 30 31 32 33 34 35 36 37 1.3609 1.4269 1.361 1.4269 1.4019 1.4191 1.3177 1.4546 1.3947 1.3949 1.5106 1.3676 1.3678 1.3949 1.0853 1.3949 1.0852 1.395 1.0867 1.3949 1.085 1.3949 1.3948 1.3948 1.3948 1.0848 1.0847 1.0866 1.0866 1.0953 1.0953 1.0951 1.0952 1.0953 1.095 1.0943 1.0944 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 4 3 7 7 8 7 7 9 4 4 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 7 8 10 10 9 11 11 5 6 6 14 21 21 15 22 22 16 23 23 17 24 24 14 16 16 15 17 17 12 25 25 13 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0737 117.0674 108.1007 111.1829 119.9688 120.0242 120.007 117.9282 117.9977 124.0741 124.2397 116.5028 119.2566 119.9985 122.9514 117.0501 117.9574 122.0451 119.9976 119.9922 121.4857 118.522 117.9647 122.0961 119.9392 120.011 119.9908 119.9981 120.0136 119.9847 120.0016 120.0036 116.2032 123.7932 120.0054 116.1459 123.8487 120.0006 119.6824 120.317 119.9968 119.6621 120.341 111.5528 111.5536 107.1634 112.2835 106.965 106.967 111.5555 111.5469 107.1635 112.2847 106.9631 106.9719 110.3567 110.3563 108.4667 110.16 108.725 108.7239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 18 18 12 12 12 19 19 13 13 13 20 4 4 4 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 20 20 20 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 16 29 30 31 15 17 32 33 34 7 35 36 37 5 6 4 6 4 6 14 21 14 21 16 23 16 23 4 5 4 5 15 22 15 22 17 24 17 24 12 25 12 25 13 26 13 26 12 27 12 27 13 28 13 28 8 25 8 25 10 27 10 27 9 26 9 26 11 28 11 28 -0.0102 -179.9095 63.2226 -63.2444 179.9877 0.0009 -179.9112 63.2223 -63.243 179.9867 -179.9965 60.9943 -60.9944 -179.9992 179.9973 0.346 -179.6426 -0.0003 0.3284 179.9707 179.967 -0.022 -0.0041 -179.993 -179.9623 0.0208 0.0087 179.9918 -90.3289 90.0015 89.6353 -90.0343 179.9648 0.0129 0.0029 -179.9489 -179.9609 -0.0089 0.001 179.953 0.0045 -179.9928 179.994 -0.0033 -0.004 -179.9836 179.9488 -0.0308 -0.0137 179.9661 -179.9973 -0.0175 -0.0038 179.9772 -179.9568 0.0241 -179.9088 0.0882 -0.0095 179.9876 179.9135 -0.0662 0.0141 -179.9656 -179.9108 0.0672 0.0013 179.9793 179.9148 -0.0661 0.0026 -179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10233 LenP2D= 32687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.06D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00764 0.01319 0.01335 0.01361 0.01438 0.01748 0.01872 0.01908 0.02060 0.02130 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02159 0.02163 0.02164 0.02177 0.02188 0.02210 0.02226 0.02324 0.02353 0.02454 0.04894 0.09923 0.10037 0.10205 0.10700 0.10702 0.10816 0.13865 0.15146 0.15979 0.15991 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16077 0.16113 0.16143 0.16557 0.20886 0.21897 0.22178 0.22587 0.23016 0.23458 0.24252 0.24476 0.24823 0.24993 0.25000 0.25019 0.25270 0.26258 0.30622 0.33694 0.33959 0.34157 0.34210 0.34212 0.34219 0.34240 0.34308 0.34362 0.34524 0.35112 0.35196 0.35209 0.35238 0.35371 0.35407 0.35430 0.35904 0.37672 0.41318 0.41438 0.42174 0.42275 0.42553 0.42968 0.43520 0.44193 0.45535 0.46389 0.46485 0.46584 0.46868 0.47703 0.50810 0.51576 0.52745 0.59959 0.69255 0.97499 RFO step: Lambda=-3.26664263D-06. 1 2 3 0.00225549 0.00000250 0.00000000 0.00000197 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64959 2.76838 2.65416 2.76722 2.75818 2.78004 2.50838 2.80812 2.68164 2.70200 2.83946 2.67123 2.68369 2.66899 2.06892 2.67198 2.07052 2.64578 2.06692 2.65738 2.06988 2.67471 2.68583 2.67736 2.67932 2.06749 2.06744 2.06815 2.06776 2.09268 2.09271 2.07837 2.09307 2.09332 2.07858 2.08795 2.08803 2.08283 2.05100 2.05044 1.87864 1.94494 2.10522 2.11861 2.05935 2.10876 2.10433 2.07009 2.03305 2.15747 2.09266 2.12061 2.08415 2.07842 2.11627 2.08484 2.08207 2.11263 2.07218 2.09838 2.11008 2.08672 2.08638 2.17879 2.01206 2.09234 2.17574 2.01232 2.09513 2.08520 2.08248 2.11550 2.08277 2.08379 2.11662 2.09623 2.11922 2.06773 2.09204 2.11973 2.07141 1.94248 1.94227 1.83526 1.91255 1.91493 1.91497 1.94346 1.94438 1.83497 1.91148 1.91422 1.91393 1.93512 1.93498 1.82609 1.91377 1.92612 1.92649 0.00008 3.14150 1.06949 -1.06923 -3.14144 0.01604 -3.12645 1.06595 -1.07359 3.13771 -3.13629 1.06614 -1.06390 -3.14065 -3.14032 0.00422 -3.12783 0.01093 0.01149 -3.13295 3.13952 -0.00095 0.00012 -3.14034 -3.13950 0.00148 -0.00013 3.14085 -1.59179 1.55285 1.54814 -1.59040 -3.14005 0.00611 0.00317 -3.13386 3.13864 -0.00701 -0.00458 3.13296 -0.00020 -3.14095 3.14027 -0.00048 -0.00051 -3.13869 3.13653 -0.00165 0.00021 3.14149 -3.14076 0.00053 0.00332 3.14020 -3.13422 0.00267 -3.14149 -0.00076 0.00028 3.14101 3.14147 0.00018 -0.00028 -3.14157 3.13983 -0.00524 -0.00082 3.13729 -3.14131 0.00486 -0.00057 -3.13758 -0.00003 -0.00003 0.00000 -0.00004 -0.00011 -0.00003 -0.00017 -0.00010 -0.00005 -0.00001 -0.00005 -0.00008 -0.00005 -0.00006 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00002 -0.00030 -0.00019 0.00013 0.00006 -0.00004 0.00000 0.00004 0.00022 -0.00009 -0.00013 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00008 -0.00007 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 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0.00006 -0.00003 0.00002 -0.00005 0.00000 -0.00021 -0.00014 -0.00009 -0.00002 -0.00006 -0.00001 0.00002 0.00008 0.00008 0.00003 0.00000 -0.00005 0.00007 -0.00005 0.00006 -0.00006 0.00008 0.00002 0.00009 0.00003 -0.00005 -0.00004 -0.00003 -0.00004 0.00002 -0.00009 -0.00007 -0.00005 0.00000 0.00001 -0.00011 -0.00002 0.00002 -0.00006 0.00003 -0.00005 0.00001 -0.00005 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00013 0.00013 0.00005 -0.00021 -0.00012 0.00014 -0.00002 -0.00002 0.00004 -0.00002 0.00015 0.00005 -0.00020 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00003 -0.00009 0.00006 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00003 -0.00011 0.00002 0.00000 0.00003 0.00002 0.00006 -0.00012 0.00005 -0.00002 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0.00003 0.00021 0.00015 0.00000 -0.00003 -0.00019 0.00020 -0.00018 0.00016 -0.00022 0.00013 0.00004 0.00016 0.00007 2.64955 2.76834 2.65413 2.76717 2.75822 2.78001 2.50832 2.80808 2.68160 2.70199 2.83936 2.67116 2.68368 2.66894 2.06894 2.67193 2.07051 2.64575 2.06692 2.65740 2.06991 2.67471 2.68584 2.67735 2.67930 2.06747 2.06743 2.06814 2.06774 2.09267 2.09270 2.07833 2.09306 2.09332 2.07854 2.08793 2.08802 2.08280 2.05099 2.05041 1.87870 1.94471 2.10503 2.11875 2.05940 2.10873 2.10436 2.07009 2.03325 2.15749 2.09244 2.12060 2.08415 2.07843 2.11625 2.08483 2.08210 2.11259 2.07221 2.09839 2.11009 2.08670 2.08639 2.17879 2.01206 2.09233 2.17575 2.01235 2.09508 2.08521 2.08248 2.11549 2.08283 2.08378 2.11657 2.09624 2.11919 2.06775 2.09202 2.11975 2.07140 1.94250 1.94226 1.83524 1.91253 1.91496 1.91498 1.94345 1.94438 1.83496 1.91145 1.91429 1.91391 1.93512 1.93503 1.82615 1.91373 1.92608 1.92646 0.00005 3.14128 1.06927 -1.06943 3.14156 0.01589 -3.12656 1.06568 -1.07381 3.13751 -3.13638 1.06616 -1.06386 -3.14064 -3.13945 0.00442 -3.12750 0.01190 0.01212 -3.13166 3.13966 -0.00110 -0.00002 -3.14079 -3.13965 0.00137 0.00002 3.14104 -1.58875 1.55519 1.55151 -1.58773 -3.13970 0.00630 0.00320 -3.13399 3.13862 -0.00726 -0.00428 3.13304 -0.00014 -3.14106 3.14063 -0.00029 -0.00077 -3.13858 3.13643 -0.00138 0.00015 -3.14159 -3.14087 0.00058 0.00292 3.13990 -3.13439 0.00258 3.14152 -0.00076 0.00030 3.14121 -3.14156 0.00018 -0.00031 3.14142 3.14003 -0.00542 -0.00066 3.13707 -3.14118 0.00490 -0.00041 -3.13751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000046 0.009580 0.002256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.081508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 12 18 13 19 4 20 7 7 8 10 7 9 11 14 21 15 22 16 23 17 24 14 16 15 17 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4021 1.465 1.4045 1.4644 1.4596 1.4711 1.3274 1.486 1.4191 1.4298 1.5026 1.4136 1.4201 1.4124 1.0948 1.4139 1.0957 1.4001 1.0938 1.4062 1.0953 1.4154 1.4213 1.4168 1.4178 1.0941 1.094 1.0944 1.0942 1.1074 1.1074 1.0998 1.1076 1.1077 1.0999 1.1049 1.1049 1.1022 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 4 3 7 7 8 7 7 9 4 4 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 7 8 10 10 9 11 11 5 6 6 14 21 21 15 22 22 16 23 23 17 24 24 14 16 16 15 17 17 12 25 25 13 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.5137 117.4818 107.6383 111.4368 120.6201 121.3875 117.9923 120.8233 120.5694 118.6073 116.485 123.6139 119.9009 121.5022 119.4129 119.0848 121.2532 119.4526 119.2937 121.0447 118.7271 120.2282 120.8986 119.5603 119.5406 124.8353 115.2823 119.8824 124.6609 115.2972 120.0418 119.4733 119.3174 121.2093 119.3338 119.3925 121.2734 120.1051 121.4225 118.4724 119.8648 121.4518 118.6829 111.2957 111.2841 105.1528 109.5812 109.7174 109.7196 111.3521 111.4047 105.1361 109.5198 109.6769 109.6599 110.8744 110.8664 104.6271 109.6507 110.3587 110.3795 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 18 18 12 12 12 19 19 13 13 13 20 4 4 4 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 20 20 20 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 14 16 29 30 31 15 17 32 33 34 7 35 36 37 5 6 4 6 4 6 14 21 14 21 16 23 16 23 4 5 4 5 15 22 15 22 17 24 17 24 12 25 12 25 13 26 13 26 12 27 12 27 13 28 13 28 8 25 8 25 10 27 10 27 9 26 9 26 11 28 11 0.0046 179.9949 61.2772 -61.2626 180.009 0.9189 -179.1325 61.0746 -61.5122 179.7776 -179.696 61.0851 -60.9567 -179.9461 -179.9273 0.242 -179.2114 0.626 0.6581 -179.5045 179.881 -0.0544 0.0071 -179.9282 -179.8801 0.0846 -0.0073 179.9574 -91.2029 88.9719 88.702 -91.1232 -179.9117 0.3498 0.1815 -179.557 179.8306 -0.4019 -0.2624 179.5051 -0.0115 -179.963 179.924 -0.0275 -0.0292 -179.8336 179.7097 -0.0947 0.0119 -180.0057 -179.9523 0.0301 0.1902 179.9204 -179.5774 0.1528 180.0056 -0.0438 0.0158 179.9664 -180.0068 0.0103 -0.0161 180.001 179.8991 -0.3004 -0.0473 179.7533 -179.9837 0.2787 -0.0326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.673035 0.000000 7.751078 5.696381 0.000000 6.439723 6.303708 1.401935 0.000000 4.150617 6.443096 3.644512 2.451332 0.000000 6.478489 4.094619 2.498799 2.407222 2.558355 0.000000 5.605171 5.605185 2.244305 1.317727 1.454554 1.510567 0.000000 3.658533 6.123355 4.696543 3.694111 1.394711 2.891579 2.467330 0.000000 7.020913 3.658665 3.099267 3.220234 3.355811 1.367611 2.467252 3.487603 0.000000 3.658406 7.818325 4.281815 2.896384 1.394928 3.838668 2.468205 2.415984 4.608689 0.000000 7.021024 3.658341 3.095599 3.215938 3.357147 1.367757 2.468272 3.488816 2.416016 4.609805 0.000000 1.360882 8.526607 6.398391 5.103625 2.789736 5.153536 4.244290 2.416068 5.746620 2.416067 5.747510 0.000000 8.525560 1.361011 4.474751 4.973642 5.115357 2.733609 4.244176 4.907664 2.416051 6.479415 2.415929 7.323651 0.000000 2.386767 7.286269 5.990491 4.864711 2.415846 4.285772 3.746557 1.394889 4.800445 2.789735 4.801368 1.394895 6.149734 0.000000 8.055277 2.386826 4.069220 4.467387 4.603861 2.367480 3.746496 4.484233 1.394940 5.921608 2.789649 6.838264 1.394800 5.735087 0.000000 2.386445 8.759082 5.671325 4.290592 2.416072 4.974225 3.747250 2.789778 5.667635 1.395021 5.668537 1.394805 7.464442 2.415929 6.917337 0.000000 8.055413 2.386516 4.066408 4.464279 4.604866 2.367641 3.747190 4.485241 2.789840 5.922486 1.394875 6.839050 1.394844 5.735921 2.415922 6.918092 0.000000 1.426876 9.696369 8.607730 7.383516 4.965408 6.992493 6.382272 4.103354 7.430182 4.793252 7.429671 2.378140 8.676727 2.708709 8.282234 3.670686 8.281832 0.000000 10.318079 1.426913 6.427006 7.058874 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7.463366 5.146555 6.621639 7.124230 4.302089 8.865422 4.895145 9.516871 2.452591 8.244369 2.889190 9.786851 3.725097 10.807420 0.000000 8.666152 7.403204 1.471134 2.365549 4.758734 4.160525 3.559600 6.040483 4.776470 4.989562 4.737576 7.364925 6.200657 7.229084 5.778609 6.359205 5.740309 9.797596 8.182566 0.000000 4.656109 5.324979 4.916880 4.043989 2.176778 2.562198 2.733018 1.094827 3.026673 3.437636 3.049149 3.430219 4.145202 2.167202 3.807547 3.913233 3.817678 4.953488 6.130426 6.269989 0.000000 7.070959 4.661540 3.556478 3.442012 3.484391 2.172955 2.742908 3.731994 1.095674 4.600362 3.431114 5.772194 3.433739 4.944850 2.171587 5.621900 3.914967 7.647052 4.957473 4.811128 3.373683 0.000000 4.551920 8.473522 3.892988 2.479958 2.178095 4.240157 2.746962 3.430231 5.101860 1.093764 5.115033 3.438580 7.074671 3.922511 6.483991 2.167596 6.485880 5.858469 9.319704 4.306251 4.338642 4.910941 0.000000 7.123157 4.550717 3.503742 3.412733 3.516171 2.179772 2.745968 3.774103 3.430454 4.633706 1.095336 5.821423 3.434800 4.994123 3.922688 5.664433 2.167043 7.701862 5.855782 4.740846 3.409538 4.337965 4.934406 0.000000 2.791514 7.532035 6.996178 5.824282 3.451977 4.973581 4.692310 2.169102 5.384700 3.922717 5.413311 2.192059 6.495621 1.094067 6.142662 3.455256 6.160949 2.590853 8.236580 8.184966 2.480278 5.464932 5.016412 5.515219 0.000000 8.898025 2.792215 5.176726 5.490338 5.517436 3.446450 4.706747 5.361298 2.171316 6.824439 3.921267 7.652994 2.193983 6.531655 1.094044 7.774209 3.454958 9.176522 2.588865 6.461787 4.555488 2.486996 7.230068 5.016578 6.723906 0.000000 2.560162 10.034850 6.345882 4.892914 3.463311 6.035815 4.721141 3.912582 6.795838 2.180754 6.818607 2.168155 8.689266 3.435970 8.104168 1.094420 8.114941 4.022089 10.848120 6.825737 5.007337 6.549011 2.521331 6.590517 4.348205 8.784188 0.000000 8.955137 2.561999 5.155349 5.489612 5.553284 3.457762 4.723327 5.402001 3.913324 6.865995 2.186436 7.705769 2.167206 6.580735 3.437306 7.823788 1.094212 9.234514 4.023027 6.426347 4.588148 5.008952 7.266839 2.517285 6.773072 4.349358 8.835546 0.000000 2.133268 9.746937 8.855883 7.550043 5.206944 7.125384 6.605372 4.227096 7.699573 5.125912 7.438581 2.775303 8.750384 2.876938 8.496681 4.096712 8.252133 1.107398 10.518631 9.882652 4.745916 7.761344 6.128497 7.294360 2.384677 9.105725 4.519924 8.720701 0.000000 2.133137 9.762350 8.859292 7.554252 5.206617 7.122869 6.605804 4.226768 7.405042 5.125624 7.726685 2.775030 8.744970 2.876541 8.226022 4.096410 8.512193 1.107414 10.317219 9.890401 4.746045 7.236097 6.128428 7.812093 2.384765 8.655014 4.519726 9.153384 1.809612 0.000000 2.048917 11.216660 9.793952 8.402264 6.134152 8.325078 7.608979 5.367990 8.811184 5.715058 8.841973 3.327818 10.158076 3.962902 9.723346 4.433593 9.744358 1.099825 11.892046 10.683374 6.049866 8.677503 6.600802 8.733205 3.684786 10.247260 4.487196 10.307534 1.804928 1.804966 0.000000 11.071214 2.133586 6.608449 7.269272 7.591095 5.196392 6.614254 7.430099 4.228164 8.943676 5.120658 9.818515 2.775324 8.623931 2.878306 9.954571 4.089622 11.270607 1.107604 7.764724 6.518424 4.752220 9.290307 6.118757 8.727589 2.390334 10.981845 4.513483 11.065235 10.773173 12.356279 0.000000 10.238697 2.134339 7.215692 7.544138 7.282501 5.201647 6.619244 6.792701 4.226824 8.676181 5.132112 9.101854 2.779289 7.800161 2.873208 9.485695 4.101137 10.227624 1.107738 8.539350 5.781044 4.748689 9.220690 6.134979 7.698506 2.375474 10.552978 4.529728 9.979057 9.653451 11.293098 1.809360 0.000000 11.634792 2.048251 7.864325 8.423958 8.453796 6.126163 7.618781 8.065491 5.368494 9.867656 5.717552 10.454421 3.329340 9.149493 3.961880 10.771030 4.432226 11.650959 1.099937 9.098746 7.040832 6.054023 10.333827 6.598852 9.076205 3.682729 11.841363 4.489311 11.300029 11.164460 12.730046 1.804739 1.804660 0.000000 8.587290 8.005097 2.131522 2.633359 4.900192 4.634738 3.866876 6.222717 5.486526 4.948225 5.030042 7.339323 6.795671 7.324144 6.517381 6.258630 6.128684 9.771927 8.914138 1.104895 6.550310 5.610759 4.176985 4.787556 8.312050 7.296861 6.630347 6.701963 9.812793 9.987501 10.613047 8.581361 9.288822 9.799110 0.000000 8.587484 8.045661 2.131456 2.632191 4.900949 4.641662 3.869051 6.230027 5.079846 4.940599 5.459347 7.340013 6.808430 7.330469 6.179446 6.252662 6.491360 9.776446 8.698871 1.104937 6.562490 4.871280 4.160463 5.553053 8.321715 6.746318 6.619972 7.272829 9.984414 9.829114 10.616179 8.223632 8.962008 9.666544 1.806317 0.000000 9.685877 7.293863 2.048896 3.292803 5.662196 4.630786 4.340776 6.863135 5.098744 6.026036 5.056222 8.358912 6.223729 8.120987 5.887377 7.410132 5.845614 10.771125 8.017728 1.102186 6.959981 5.203822 5.391167 5.128147 9.029078 6.505712 7.912410 6.459316 10.819259 10.825879 11.685663 7.505091 8.490908 8.870652 1.811890 1.812153 0.000000 0.4540786 0.1717196 0.1317774 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10113 LenP2D= 32073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.773363638766 -898.859131994819 -0.085768356053 -898.970255309011 -0.111123314192 -898.553747411900 0.416507897111 -898.996191258778 -0.442443846878 -899.043075231203 -0.046883972424 -899.045357865371 -0.002282634168 -899.045643800761 -0.000285935390 -899.045660161470 -0.000016360709 -899.045728371510 -0.000068210040 -899.045726288315 0.000002083195 -899.045728997432 -0.000002709117 -899.045728952762 0.000000044671 -899.045729017737 -0.000000064975 -899.045729023183 -0.000000005446 -899.045729023361 -0.000000000178 -899.045729023366 -0.000000000005 -899.045729023 17 8.962017560201e+02 -5.026875465368e+03 1.767342397809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 2818572288 MDV= 2440384861 LenX= 2440384861 LenY= 2440329664 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99681875e-01 -8.94658602e-01 5.65349792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032189190 0.013656193 0.002010506 -0.020521552 -0.014115310 -0.026888648 -0.027218593 -0.015341157 -0.001793711 0.042962432 0.003224005 0.002030959 -0.021426544 0.016331562 0.000301773 0.058572623 0.030498994 0.007138218 -0.031642891 -0.008017966 -0.002453551 0.003661972 -0.012923625 -0.000632569 -0.015297853 -0.012479871 0.015447402 0.022225700 0.006479465 0.001214928 -0.018190035 -0.013209073 -0.022021519 -0.009852441 -0.011429928 -0.001210201 0.006288561 0.004610078 0.012753937 -0.018629487 -0.007794275 -0.001014404 0.007002567 0.004242221 0.022289036 0.006090301 0.016966188 0.001262482 -0.004647537 -0.002673426 -0.021395825 0.015216472 -0.013870874 -0.000343216 -0.015585787 -0.011273533 0.003906503 -0.002927913 0.023915801 0.001151365 -0.007886514 0.001497709 -0.000221873 0.003523219 0.002530934 0.004249217 -0.004323133 0.004210747 0.000068576 0.003319184 0.002713342 -0.003861614 0.004778422 -0.004501305 -0.000108139 -0.005919339 -0.004251337 0.001789007 0.006210894 0.000728151 0.000263973 -0.004766993 -0.003225292 -0.003586041 -0.006869061 -0.004293433 -0.004364537 -0.007143509 -0.004752140 0.003342021 0.005808492 0.002798659 0.000370181 0.001097868 0.005403946 0.007662762 0.005727746 -0.001046473 0.007528959 -0.003269608 -0.002173556 -0.005311564 0.004375938 0.005850398 -0.004263977 0.004096092 0.005347035 0.005151305 -0.007028885 -0.003632854 -0.000461721 0.058572623 0.012938567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.075973035511 -899.076026971860 -0.000053936348 -899.076026984519 -0.000000012660 -899.076027162494 -0.000000177975 -899.076027250696 -0.000000088201 -899.076027254617 -0.000000003922 -899.076027254908 -0.000000000290 -899.076027255020 -0.000000000113 -899.076027255001 0.000000000019 -899.076027255 9 8.946933444395e+02 -4.951622945028e+03 1.730722606721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 2818572288 MDV= 2440384861 LenX= 2440384861 LenY= 2440329664 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85936 0.94596 0.90085 1.08508 1.03617 1.30698 0.30345 0.21230 0.47875 1.13233 0.85936 0.94532 0.90243 1.10337 1.19836 1.12682 0.29843 0.38070 0.32153 1.13259 0.85909 0.96761 0.93202 0.98872 1.01649 1.33627 0.29330 0.22982 0.49166 1.16022 0.82973 0.92531 0.83556 0.83905 1.03472 0.88492 0.08874 0.13832 0.29966 1.17435 0.81389 0.75058 0.46322 0.89141 0.91548 0.79963 -0.12210 -0.24837 0.23440 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0.97073 0.70015 0.96441 0.23009 0.06082 0.18752 1.17435 0.81432 0.74821 0.68654 0.90783 0.93001 0.79710 0.18219 0.18324 0.11444 1.17438 0.81431 0.75496 0.65439 0.96933 0.68871 0.96874 0.20484 0.05651 0.20564 0.51390 0.23866 0.51518 0.24271 0.51277 0.21705 0.51507 0.23935 0.51566 0.24551 0.51566 0.24470 0.51169 0.23879 0.51152 0.23834 0.51161 0.26599 0.51166 0.26654 0.51301 0.24158 0.51159 0.26629 0.51187 0.26904 0.51309 0.24195 0.51233 0.26403 0.51235 0.26464 0.51224 0.26493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.261227 -0.268651 -0.247569 -0.036231 0.327509 0.318174 -0.081602 -0.363228 -0.359836 -0.355166 -0.335196 0.316357 0.317962 -0.370244 -0.353425 -0.356261 -0.352101 -0.537910 -0.538237 -0.491800 0.247441 0.242112 0.270177 0.245573 0.238831 0.239642 0.249519 0.250140 0.222400 0.221801 0.245406 0.222114 0.219091 0.244961 0.223635 0.223013 0.222826 0.00000 -2.33785154e-01 -9.27869801e-01 5.71309464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5942 -2.3584 1.4521 2.8326 -105.4600 -97.4015 -114.1995 -5.9043 -8.8355 -3.9292 0.2270 8.2855 -8.5125 -5.9043 -8.8355 -3.9292 -15.3788 41.4571 -10.0338 14.7773 -86.9204 39.9739 -19.2503 -0.1960 10.3903 23.6589 -6803.2062 -2316.7342 -405.8517 -120.5908 -198.0435 -208.8222 -7.4908 45.5027 13.9673 -1278.7564 -1286.9363 -525.2089 -93.8542 -46.2193 -4.1327 0 -899.0760273 6.796E-9 2.914E-5 0.1687608,6.1600849,-6.3288457,-4.3897188,-6.5689725,-2.9212869 C01 [X(C16H17N1O3)] -0.2337852 -0.9278698 0.5713095 @ -0.000015228 -0.000021036 0.000004737 -0.000029201 -0.000027438 0.000022999 0.000083642 -0.000103208 0.000007558 -0.000072555 -0.000041170 -0.000051631 -0.000000556 -0.000001197 0.000019619 -0.000072578 -0.000010445 0.000001817 0.000041558 0.000129222 0.000023456 0.000001526 0.000002585 -0.000006816 0.000051420 -0.000012067 -0.000035666 0.000034109 -0.000009264 0.000020456 0.000029157 0.000058602 0.000061179 0.000013505 -0.000016067 -0.000004699 0.000012112 0.000024746 -0.000005750 -0.000051717 0.000014008 -0.000007113 0.000063940 -0.000004397 -0.000032966 -0.000022564 0.000009882 -0.000004605 -0.000047367 -0.000027503 0.000011356 0.000014492 0.000025715 -0.000002857 -0.000015038 0.000028938 -0.000043301 -0.000019526 -0.000020183 0.000000909 -0.000047687 0.000000349 0.000011078 0.000013122 -0.000008743 -0.000000253 0.000001582 0.000001211 0.000002092 0.000026785 -0.000005409 -0.000023937 0.000005956 0.000009646 0.000000640 -0.000019457 -0.000003772 -0.000000594 -0.000006434 -0.000002845 0.000003588 -0.000001489 0.000014185 0.000013112 -0.000005318 -0.000003379 0.000007091 -0.000002420 -0.000001159 -0.000005403 -0.000020893 0.000005630 -0.000000397 0.000029638 -0.000004774 0.000012726 -0.000002178 -0.000008954 -0.000006052 0.000013952 0.000013658 0.000003227 -0.000004569 -0.000003139 0.000010663 -0.000001347 0.000001208 -0.000006653 0.000021626 -0.000003435 0.000000390 254.17609999999985 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000140515 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5583.inp" -scrdir="/scratch/" chk=000140515-Freq.chk nprocshared=8 mem=21GB #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 000140515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000118 0.000028 0.080506 0.023735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.1309570804 234 548 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.977643 0.000000 7.840395 6.096747 0.000000 6.420984 6.573900 1.459568 0.000000 4.249012 6.611243 3.687394 2.393618 0.000000 6.630587 4.242776 2.694770 2.495583 2.586899 0.000000 5.734769 5.744868 2.303997 1.327376 1.485995 1.502578 0.000000 3.760537 6.311435 4.827428 3.694381 1.419063 2.958972 2.523895 0.000000 7.224492 3.762994 3.375383 3.394626 3.447281 1.413554 2.536235 3.593645 0.000000 3.681955 8.024151 4.279596 2.822868 1.429836 3.904486 2.542799 2.441891 4.741303 0.000000 7.253282 3.685851 3.345047 3.378684 3.465716 1.420149 2.538714 3.618369 2.436661 4.759875 0.000000 1.402105 8.739906 6.473068 5.074503 2.850363 5.244182 4.336328 2.442392 5.884703 2.444691 5.911977 0.000000 8.787867 1.404519 4.828436 5.198489 5.244774 2.841540 4.344115 5.059168 2.443228 6.647060 2.444044 7.501381 0.000000 2.497288 7.481876 6.116766 4.863987 2.470444 4.370460 3.828374 1.412371 4.919863 2.828771 4.947750 1.415395 6.310852 0.000000 8.294235 2.498678 4.408911 4.682761 4.721802 2.464004 3.841183 4.620239 1.413950 6.077260 2.827372 6.999750 1.416796 5.879613 0.000000 2.384971 8.971878 5.678669 4.222790 2.463626 5.050408 3.827769 2.818419 5.804766 1.400086 5.828191 1.421280 7.639556 2.455177 7.077898 0.000000 8.311703 2.384283 4.378873 4.663042 4.726531 2.458727 3.833982 4.631313 2.819304 6.083176 1.406224 7.014764 1.417832 5.895351 2.455378 7.088763 0.000000 1.464966 10.121244 8.837960 7.478560 5.155217 7.260843 6.611847 4.302003 7.741163 4.894486 7.771553 2.451487 9.058256 2.890636 8.635405 3.727341 8.655723 0.000000 10.722590 1.464352 6.919332 7.431636 7.463367 5.146555 6.621639 7.124230 4.302089 8.865422 4.895145 9.516871 2.452591 8.244369 2.889190 9.786851 3.725097 10.807420 0.000000 8.666153 7.403205 1.471134 2.365549 4.758734 4.160525 3.559600 6.040482 4.776470 4.989561 4.737576 7.364926 6.200657 7.229085 5.778609 6.359205 5.740309 9.797596 8.182567 0.000000 4.656110 5.324978 4.916880 4.043989 2.176779 2.562198 2.733018 1.094828 3.026672 3.437636 3.049149 3.430220 4.145201 2.167202 3.807547 3.913234 3.817678 4.953488 6.130425 6.269989 0.000000 7.070959 4.661541 3.556478 3.442013 3.484391 2.172955 2.742909 3.731994 1.095674 4.600362 3.431115 5.772194 3.433739 4.944851 2.171587 5.621901 3.914966 7.647052 4.957474 4.811128 3.373683 0.000000 4.551920 8.473522 3.892988 2.479958 2.178095 4.240158 2.746963 3.430231 5.101860 1.093764 5.115033 3.438580 7.074671 3.922512 6.483991 2.167597 6.485880 5.858469 9.319705 4.306251 4.338643 4.910942 0.000000 7.123157 4.550716 3.503741 3.412733 3.516172 2.179772 2.745968 3.774102 3.430453 4.633706 1.095335 5.821423 3.434799 4.994124 3.922688 5.664433 2.167042 7.701862 5.855781 4.740846 3.409538 4.337965 4.934406 0.000000 2.791514 7.532034 6.996178 5.824281 3.451977 4.973581 4.692310 2.169102 5.384700 3.922717 5.413310 2.192059 6.495620 1.094067 6.142662 3.455256 6.160949 2.590853 8.236580 8.184966 2.480278 5.464932 5.016412 5.515219 0.000000 8.898025 2.792215 5.176726 5.490339 5.517437 3.446450 4.706747 5.361298 2.171317 6.824440 3.921268 7.652995 2.193984 6.531656 1.094045 7.774210 3.454959 9.176522 2.588865 6.461787 4.555488 2.486996 7.230069 5.016578 6.723906 0.000000 2.560162 10.034849 6.345882 4.892914 3.463310 6.035815 4.721141 3.912581 6.795837 2.180755 6.818606 2.168155 8.689265 3.435969 8.104167 1.094420 8.114941 4.022089 10.848120 6.825737 5.007337 6.549011 2.521330 6.590517 4.348205 8.784188 0.000000 8.955137 2.561998 5.155349 5.489613 5.553285 3.457762 4.723327 5.402001 3.913324 6.865995 2.186436 7.705770 2.167206 6.580735 3.437306 7.823788 1.094212 9.234514 4.023027 6.426347 4.588148 5.008953 7.266840 2.517285 6.773072 4.349359 8.835546 0.000000 2.133268 9.746937 8.855883 7.550042 5.206944 7.125384 6.605373 4.227096 7.699572 5.125912 7.438581 2.775303 8.750384 2.876938 8.496682 4.096712 8.252133 1.107398 10.518631 9.882652 4.745917 7.761344 6.128497 7.294360 2.384677 9.105725 4.519924 8.720701 0.000000 2.133137 9.762350 8.859292 7.554253 5.206618 7.122870 6.605804 4.226768 7.405042 5.125624 7.726685 2.775030 8.744970 2.876541 8.226022 4.096410 8.512194 1.107413 10.317219 9.890401 4.746045 7.236097 6.128429 7.812093 2.384766 8.655015 4.519726 9.153385 1.809612 0.000000 2.048917 11.216660 9.793951 8.402264 6.134152 8.325078 7.608979 5.367990 8.811184 5.715058 8.841972 3.327817 10.158075 3.962901 9.723346 4.433592 9.744358 1.099824 11.892046 10.683374 6.049866 8.677503 6.600802 8.733205 3.684787 10.247260 4.487195 10.307534 1.804928 1.804966 0.000000 11.071213 2.133586 6.608448 7.269272 7.591095 5.196391 6.614253 7.430099 4.228164 8.943675 5.120658 9.818515 2.775325 8.623931 2.878306 9.954571 4.089622 11.270606 1.107604 7.764724 6.518423 4.752219 9.290307 6.118756 8.727588 2.390334 10.981844 4.513483 11.065235 10.773173 12.356279 0.000000 10.238697 2.134339 7.215693 7.544139 7.282502 5.201647 6.619244 6.792701 4.226824 8.676181 5.132113 9.101855 2.779289 7.800162 2.873208 9.485696 4.101137 10.227624 1.107738 8.539351 5.781044 4.748689 9.220691 6.134979 7.698506 2.375474 10.552978 4.529728 9.979058 9.653451 11.293098 1.809360 0.000000 11.634792 2.048251 7.864324 8.423958 8.453796 6.126162 7.618781 8.065491 5.368494 9.867656 5.717553 10.454421 3.329340 9.149494 3.961880 10.771031 4.432226 11.650959 1.099937 9.098746 7.040832 6.054023 10.333827 6.598852 9.076205 3.682729 11.841362 4.489311 11.300029 11.164461 12.730046 1.804739 1.804660 0.000000 8.587290 8.005097 2.131522 2.633358 4.900192 4.634738 3.866875 6.222716 5.486525 4.948224 5.030042 7.339322 6.795670 7.324144 6.517381 6.258630 6.128684 9.771927 8.914138 1.104895 6.550310 5.610759 4.176984 4.787556 8.312049 7.296861 6.630347 6.701963 9.812793 9.987501 10.613046 8.581360 9.288822 9.799110 0.000000 8.587484 8.045661 2.131456 2.632191 4.900948 4.641662 3.869051 6.230026 5.079846 4.940599 5.459346 7.340013 6.808431 7.330469 6.179446 6.252662 6.491360 9.776446 8.698871 1.104938 6.562490 4.871280 4.160463 5.553054 8.321715 6.746319 6.619972 7.272829 9.984413 9.829114 10.616179 8.223632 8.962008 9.666544 1.806317 0.000000 9.685877 7.293863 2.048896 3.292803 5.662195 4.630786 4.340775 6.863134 5.098743 6.026035 5.056222 8.358912 6.223728 8.120987 5.887376 7.410133 5.845613 10.771125 8.017728 1.102186 6.959981 5.203822 5.391167 5.128147 9.029078 6.505712 7.912410 6.459316 10.819258 10.825879 11.685663 7.505090 8.490908 8.870651 1.811890 1.812154 0.000000 C16H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:18,19,20,8,10,9,11,14,16,15,17,5,6,12,13,7,4,1,2,3/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:37OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s3;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4540785 0.1717196 0.1317774 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= 11935 NPrTT= 61197 LenC2= 10113 LenP2D= 32073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 226 226 226 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.831315198525 -898.903771502417 -0.072456303892 -899.007049424653 -0.103277922235 -898.608096486745 0.398952937908 -899.029918848246 -0.421822361502 -899.073888424679 -0.043969576433 -899.075590424370 -0.001701999691 -899.075920571981 -0.000330147611 -899.075933888735 -0.000013316754 -899.075938867816 -0.000004979081 -899.076034985882 -0.000096118067 -899.076034599093 0.000000386789 -899.076035265206 -0.000000666113 -899.076035365737 -0.000000100532 -899.076035396968 -0.000000031230 -899.076035397894 -0.000000000927 -899.076035398105 -0.000000000210 -899.076035398124 -0.000000000019 -899.076035398 18 8.946933012957e+02 -4.951622836311e+03 1.730722542537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676636. IVT= 186556 IEndB= 186556 NGot= 2818572288 MDV= 2440384473 LenX= 2440384473 LenY= 2440329276 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501093. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 6.15D+02 1.71D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.17D+02 3.08D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.09D+00 8.77D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 6.66D-04 2.63D-03. 81 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.58D-08 3.24D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.60D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.86D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.405 13.055 220.644 -0.678 -0.394 129.682 482.580 30.469 426.371 6.557 -6.299 248.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.900S 2017-07-13T14:48:33.000+02:00 -18.79410 -18.79167 -18.79154 -14.03354 -9.96431 -9.96344 -9.95188 -9.95096 -9.93877 -9.93140 -9.91253 -9.91076 -9.90755 -9.90610 -9.90587 -9.90561 -9.90530 -9.90145 -9.90126 -9.90102 -0.96932 -0.96847 -0.96680 -0.80706 -0.77259 -0.76543 -0.69414 -0.68533 -0.67687 -0.67511 -0.64387 -0.63092 -0.60581 -0.55990 -0.55161 -0.54732 -0.53209 -0.49661 -0.48175 -0.47412 -0.45475 -0.43371 -0.42901 -0.41788 -0.41362 -0.41222 -0.39883 -0.39783 -0.39391 -0.38167 -0.37696 -0.37419 -0.37067 -0.36545 -0.35428 -0.34100 -0.33733 -0.32613 -0.32159 -0.31730 -0.30744 -0.30589 -0.27956 -0.27844 -0.27610 -0.27095 -0.22727 -0.22575 -0.21817 -0.21654 -0.19059 -0.17575 -0.06539 -0.04066 -0.03080 -0.02638 0.01462 0.03379 0.04366 0.04422 0.08773 0.08994 0.09306 0.09665 0.10141 0.10386 0.11547 0.12210 0.14137 0.14591 0.14801 0.15331 0.15735 0.16397 0.16730 0.16802 0.17342 0.17605 0.18601 0.18766 0.18912 0.19117 0.19936 0.20683 0.21144 0.22428 0.22869 0.23058 0.23170 0.24773 0.24873 0.25830 0.26580 0.27442 0.28422 0.29208 0.29286 0.29656 0.30022 0.30667 0.31156 0.31874 0.32368 0.32689 0.33620 0.34245 0.35101 0.35645 0.36266 0.37120 0.37588 0.38521 0.38839 0.38971 0.39895 0.40108 0.41296 0.41442 0.42112 0.42749 0.43652 0.43767 0.44635 0.45040 0.46003 0.47611 0.49220 0.49485 0.49683 0.52287 0.53411 0.54956 0.55249 0.57395 0.59435 0.59569 0.61936 0.62981 0.63921 0.64279 0.65613 0.66547 0.67464 0.67547 0.71618 0.73018 0.74274 0.75392 0.76282 0.78500 0.78994 0.80570 0.81232 0.82328 0.83452 0.85341 0.86420 0.88045 0.91772 0.91960 0.92687 0.95907 0.97396 0.98640 0.99506 1.02804 1.04262 1.04397 1.04522 1.05433 1.05525 1.06099 1.06943 1.08066 1.08909 1.09246 1.12874 1.13449 1.14793 1.17389 1.19263 1.19857 1.22146 1.23528 1.30536 1.31296 1.36167 1.37329 1.47588 1.49119 1.51695 1.70491 1.78359 1.79568 22.26902 22.40484 22.51093 22.51168 22.52086 22.53959 22.56612 22.57796 22.57902 22.61727 22.65644 22.70967 22.71719 22.73076 22.78898 22.79195 31.51677 41.50292 41.55620 41.56217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.261219 -0.268650 -0.247569 -0.036230 0.327526 0.318189 -0.081611 -0.363244 -0.359820 -0.355169 -0.335215 0.316297 0.317984 -0.370217 -0.353456 -0.356267 -0.352098 -0.537894 -0.538250 -0.491790 0.247449 0.242100 0.270184 0.245583 0.238832 0.239650 0.249519 0.250140 0.222397 0.221799 0.245406 0.222117 0.219095 0.244965 0.223633 0.223012 0.222823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.261219 -0.268650 -0.247569 -0.036230 0.327526 0.318189 -0.081611 -0.115795 -0.117720 -0.084985 -0.089632 0.316297 0.317984 -0.131386 -0.113806 -0.106748 -0.101957 0.151708 0.147927 0.177678 0.00000 2.58279000e-01 -9.29613836e-01 -5.57697994e-01 2.80404671e+02 1.30549175e+01 2.20643617e+02 -6.77711254e-01 -3.94066050e-01 1.29681556e+02 -35.6871 -5.6731 -0.0005 0.0003 0.0006 2.7633 5.9231 32.3332 34.0213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.6591 32.3152 33.9775 49.5347 84.9520 86.4139 96.8125 112.5360 147.9987 157.2232 162.1672 201.2015 217.8087 229.3001 240.5962 254.4255 267.2993 305.0673 340.9039 351.4489 375.2580 406.2773 415.3774 443.8990 465.3298 512.4359 515.3360 543.1539 580.3056 611.8870 627.5112 667.6729 677.5706 729.6264 739.6735 761.2127 787.6291 812.9020 818.4234 833.0038 841.7998 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