Gaussian 09 GINC-KIMIK2133 CBGUSER 000070032 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10720.inp" -scrdir="/scratch/" chk=000070032.chk nprocshared=8 mem=31GB #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 000070032 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 13 15 15 15 7 14 29 14 5 6 16 17 7 18 19 14 20 21 8 9 10 12 22 13 23 12 13 15 24 25 26 27 28 1.229 1.3589 0.981 1.2231 1.5322 1.5286 1.0976 1.0978 1.5217 1.0959 1.0955 1.5126 1.0956 1.096 1.4928 1.376 1.3761 1.395 1.0838 1.3949 1.0855 1.3948 1.3949 1.4914 1.0869 1.087 1.0953 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 14 14 20 1 1 5 7 7 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 3 11 11 11 26 26 27 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 14 20 21 20 21 21 5 8 8 9 10 10 12 22 22 13 23 23 13 15 15 11 24 24 11 25 25 3 6 6 26 27 28 27 28 28 111.8721 112.4862 109.7272 109.5209 109.6256 109.2238 106.051 112.1268 108.7042 108.5973 108.5666 109.0198 109.8084 113.2536 109.6216 109.3592 108.0124 107.6958 108.7927 122.0882 119.2141 118.6976 118.6286 118.5954 122.7759 118.6111 123.9098 117.4791 118.6083 122.5676 118.8241 119.9979 119.9814 120.0207 120.0009 119.347 120.6521 120.0059 119.3165 120.6775 123.0113 111.4201 125.5586 111.1646 110.0712 111.1235 108.6867 106.9898 108.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 1 1 5 5 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 13 13 15 15 12 12 15 15 12 12 12 13 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 3 6 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 1 8 1 8 1 8 2 3 2 3 2 3 9 10 9 10 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 26 27 28 26 27 28 -0.4174 -179.3229 176.5796 56.5434 -62.8895 -61.1032 178.8605 59.4276 54.9226 -65.1137 175.4534 -176.7834 62.5191 -56.6745 60.8421 -59.8554 -179.049 -54.9574 -175.655 65.1514 -0.2293 179.6579 119.8871 -60.2258 -120.5149 59.3722 176.3325 -2.5394 -62.0627 119.0654 55.2802 -123.5916 179.8919 -0.1954 0.0015 179.9141 179.9205 -0.0745 0.0117 -179.9833 -179.9062 0.097 0.0026 -179.9942 -0.0176 179.8844 179.9777 -0.1203 -0.0109 -179.8827 179.986 0.1142 0.0096 -179.8911 179.9555 0.0548 0.0049 179.8749 -179.941 -0.0709 150.108 -89.4115 31.0638 -29.9461 90.5344 -148.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6040 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.85D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00362 0.00478 0.00599 0.00798 0.00864 0.01632 0.01904 0.02150 0.02156 0.02157 0.02205 0.02232 0.02264 0.02289 0.02348 0.03278 0.03566 0.03662 0.04165 0.04561 0.04816 0.05058 0.05242 0.07087 0.07314 0.08154 0.09248 0.09571 0.12073 0.13068 0.13265 0.14325 0.15735 0.15998 0.16000 0.16000 0.16001 0.16020 0.16138 0.21710 0.21821 0.21876 0.21975 0.22880 0.22904 0.23576 0.24735 0.24948 0.24999 0.25048 0.27287 0.28987 0.29518 0.30081 0.30884 0.33330 0.33882 0.33930 0.33965 0.34137 0.34158 0.34181 0.34201 0.34204 0.34281 0.34718 0.35156 0.35172 0.35354 0.36097 0.42369 0.42542 0.43613 0.45553 0.46732 0.49433 0.50009 0.51136 0.88367 0.89407 RFO step: Lambda=-1.13130496D-07. 1 2 3 0.00166894 0.00000214 0.00000000 0.00000120 0.00000084 0.00000084 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 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 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 2.39359 2.65966 1.88192 2.36024 2.90857 2.90888 2.08636 2.08640 2.90006 2.09854 2.09808 2.86603 2.09510 2.09398 2.83788 2.68537 2.68646 2.66365 2.06971 2.65741 2.06970 2.68308 2.68646 2.86678 2.07244 2.07228 2.08607 2.09318 2.08621 1.90178 1.94094 1.91826 1.91708 1.92303 1.92389 1.83801 1.97442 1.92781 1.92785 1.89115 1.89352 1.84399 1.97434 1.94368 1.94618 1.87402 1.87757 1.84122 2.10595 2.10584 2.07140 2.14553 2.06920 2.06845 2.10358 2.10161 2.07798 2.10701 2.05825 2.11792 2.06186 2.11049 2.11068 2.11359 2.08832 2.08127 2.11186 2.08945 2.08187 2.12476 1.93268 2.22574 1.94708 1.93348 1.94856 1.87092 1.88873 1.87157 -0.00181 3.13720 3.12852 1.00529 -1.02835 -1.02042 3.13953 1.10590 0.99400 -1.12923 3.12032 3.12827 1.01570 -1.03588 0.99679 -1.11579 3.11582 -1.02435 -3.13692 1.09469 -0.01183 3.13028 2.13188 -1.00919 -2.15729 0.98482 3.10551 -0.03884 -1.02614 2.11269 0.94825 -2.19611 -3.13912 -0.00063 0.00195 3.14044 3.13941 0.00201 0.00093 -3.13648 -3.13967 -0.00182 -0.00105 3.13681 0.00302 -3.13779 3.14049 -0.00033 -0.00278 3.13764 -3.14050 -0.00009 -0.00669 3.13413 3.11634 -0.02603 0.00656 -3.13386 -3.11646 0.02631 2.64044 -1.55994 0.52465 -0.52025 1.56256 -2.63603 0.00005 0.00014 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 0.00006 0.00000 0.00001 0.00006 0.00005 0.00003 0.00004 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00014 0.00049 0.00002 -0.00015 0.00006 0.00004 0.00002 0.00007 0.00003 0.00003 0.00002 -0.00010 0.00002 0.00004 -0.00004 0.00003 0.00005 0.00015 0.00001 0.00007 0.00001 0.00004 0.00011 0.00007 0.00002 0.00003 0.00004 0.00003 0.00003 -0.00020 -0.00003 0.00008 -0.00002 0.00011 -0.00003 -0.00012 -0.00006 -0.00004 -0.00004 0.00011 0.00006 -0.00003 0.00001 0.00003 0.00001 0.00004 -0.00004 -0.00006 -0.00009 0.00003 0.00008 -0.00009 0.00009 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00027 0.00028 0.00004 0.00006 0.00005 -0.00006 -0.00009 -0.00002 0.00002 0.00002 0.00114 0.00107 0.00115 0.00132 0.00125 0.00133 0.00122 0.00114 0.00123 -0.00134 -0.00141 -0.00137 -0.00150 -0.00158 -0.00154 -0.00141 -0.00149 -0.00144 0.00003 0.00028 0.00003 0.00027 0.00008 0.00033 0.00008 0.00008 0.00015 0.00015 0.00009 0.00009 0.00058 0.00061 0.00033 0.00037 0.00000 0.00006 -0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00080 -0.00081 -0.00076 -0.00082 -0.00083 -0.00078 -0.00003 0.00010 0.00004 0.00002 0.00011 0.00010 -0.00001 -0.00001 0.00009 -0.00003 0.00000 0.00026 -0.00002 -0.00002 0.00018 0.00007 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00005 0.00000 0.00003 0.00020 -0.00010 -0.00004 -0.00002 0.00004 0.00002 0.00010 -0.00003 0.00004 0.00005 0.00005 -0.00017 0.00006 -0.00002 -0.00002 0.00007 -0.00006 0.00000 0.00002 0.00014 -0.00006 -0.00008 0.00011 -0.00010 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00011 -0.00013 0.00003 0.00004 -0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00012 0.00002 -0.00007 0.00003 0.00008 0.00007 -0.00011 -0.00004 0.00083 0.00075 0.00062 0.00079 0.00071 0.00059 0.00088 0.00080 0.00067 -0.00003 0.00008 0.00001 0.00005 0.00016 0.00010 -0.00010 0.00000 -0.00006 0.00047 0.00030 0.00054 0.00038 0.00055 0.00038 -0.00017 -0.00010 -0.00024 -0.00018 -0.00024 -0.00018 0.00034 0.00030 0.00050 0.00047 -0.00007 -0.00007 -0.00003 -0.00003 0.00004 0.00003 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00004 -0.00006 -0.00006 -0.00184 -0.00188 -0.00182 -0.00182 -0.00185 -0.00179 0.00011 0.00059 0.00006 -0.00012 0.00018 0.00014 0.00001 0.00007 0.00012 0.00000 0.00002 0.00017 -0.00001 0.00002 0.00015 0.00010 0.00007 0.00013 0.00004 0.00005 0.00003 0.00004 0.00011 0.00008 0.00003 0.00005 0.00009 0.00004 0.00006 0.00001 -0.00013 0.00005 -0.00004 0.00015 -0.00001 -0.00002 -0.00009 0.00001 0.00001 0.00016 -0.00010 0.00002 -0.00001 0.00002 0.00008 -0.00002 -0.00003 -0.00003 0.00005 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00010 -0.00010 0.00001 0.00009 -0.00011 -0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00004 -0.00029 0.00033 -0.00008 0.00008 -0.00002 -0.00003 -0.00001 0.00005 -0.00009 -0.00003 0.00197 0.00181 0.00178 0.00211 0.00196 0.00192 0.00209 0.00194 0.00190 -0.00136 -0.00134 -0.00136 -0.00145 -0.00142 -0.00144 -0.00151 -0.00148 -0.00150 0.00050 0.00058 0.00057 0.00065 0.00063 0.00071 -0.00009 -0.00002 -0.00009 -0.00003 -0.00015 -0.00009 0.00092 0.00092 0.00084 0.00083 -0.00007 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 0.00006 -0.00001 0.00000 0.00004 0.00006 0.00007 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00007 -0.00006 -0.00008 -0.00265 -0.00268 -0.00258 -0.00264 -0.00268 -0.00257 2.39370 2.66025 1.88198 2.36012 2.90874 2.90902 2.08638 2.08646 2.90018 2.09854 2.09810 2.86620 2.09509 2.09400 2.83802 2.68547 2.68653 2.66378 2.06975 2.65746 2.06974 2.68312 2.68657 2.86686 2.07247 2.07233 2.08616 2.09322 2.08627 1.90178 1.94081 1.91831 1.91704 1.92319 1.92388 1.83799 1.97433 1.92782 1.92785 1.89132 1.89342 1.84401 1.97433 1.94370 1.94625 1.87399 1.87753 1.84118 2.10599 2.10580 2.07140 2.14555 2.06919 2.06845 2.10358 2.10166 2.07793 2.10701 2.05834 2.11783 2.06187 2.11058 2.11058 2.11357 2.08829 2.08133 2.11187 2.08945 2.08186 2.12472 1.93239 2.22607 1.94701 1.93356 1.94854 1.87089 1.88873 1.87162 -0.00190 3.13718 3.13048 1.00710 -1.02657 -1.01831 3.14149 1.10782 0.99609 -1.12729 3.12222 3.12691 1.01436 -1.03724 0.99534 -1.11720 3.11438 -1.02585 -3.13840 1.09319 -0.01133 3.13087 2.13244 -1.00855 -2.15667 0.98553 3.10542 -0.03887 -1.02623 2.11266 0.94809 -2.19620 -3.13820 0.00028 0.00279 3.14127 3.13934 0.00200 0.00086 -3.13648 -3.13965 -0.00182 -0.00103 3.13681 0.00308 -3.13773 3.14047 -0.00033 -0.00273 3.13769 -3.14043 -0.00001 -0.00667 3.13414 3.11635 -0.02603 0.00650 -3.13393 -3.11652 0.02623 2.63779 -1.56262 0.52207 -0.52289 1.55988 -2.63861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000020 0.006709 0.001669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429103e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 12 13 15 15 15 7 14 29 14 5 6 16 17 7 18 19 14 20 21 8 9 10 12 22 13 23 12 13 15 24 25 26 27 28 1.2666 1.4074 0.9959 1.249 1.5391 1.5393 1.1041 1.1041 1.5346 1.1105 1.1103 1.5166 1.1087 1.1081 1.5017 1.421 1.4216 1.4095 1.0952 1.4062 1.0952 1.4198 1.4216 1.517 1.0967 1.0966 1.1039 1.1077 1.104 -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 = 0.0001|-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|-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 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 14 14 20 1 1 5 7 7 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 3 11 11 11 26 26 27 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 29 6 16 17 16 17 17 7 18 19 18 19 19 14 20 21 20 21 21 5 8 8 9 10 10 12 22 22 13 23 23 13 15 15 11 24 24 11 25 25 3 6 6 26 27 28 27 28 28 108.9639 111.2075 109.9083 109.8403 110.1816 110.2307 105.3099 113.1259 110.4554 110.4574 108.355 108.4908 105.6526 113.1212 111.3646 111.5077 107.3733 107.5766 105.494 120.6619 120.6556 118.6825 122.9298 118.5566 118.5133 120.5262 120.4136 119.0598 120.7228 117.9288 121.348 118.1359 120.9222 120.9333 121.0998 119.6521 119.2481 121.0009 119.7169 119.2822 121.74 110.7342 127.5255 111.5596 110.7802 111.6443 107.1959 108.2164 107.2329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 1 1 5 5 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 13 13 15 15 12 12 15 15 12 12 12 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 3 6 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 1 8 1 8 1 8 2 3 2 3 2 3 9 10 9 10 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 26 27 28 26 27 -0.104 179.7486 179.2507 57.5986 -58.9199 -58.4659 179.882 63.3634 56.9519 -64.7002 178.7813 179.2367 58.1952 -59.3514 57.1117 -63.9298 178.5236 -58.6907 -179.7322 62.7212 -0.6777 179.3521 122.1476 -57.8226 -123.6039 56.4259 177.9326 -2.2255 -58.7935 121.0484 54.3305 -125.8277 -179.8583 -0.0362 0.1119 179.934 179.8752 0.1151 0.0531 -179.707 -179.89 -0.1041 -0.06 179.726 0.1732 -179.7822 179.9366 -0.0189 -0.159 179.7735 -179.9376 -0.0051 -0.383 179.5726 178.5529 -1.4915 0.3758 -179.557 -178.56 1.5072 151.286 -89.378 30.0603 -29.8079 89.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459990 0.000000 5.082285 2.270127 0.000000 2.777567 3.734036 2.857285 0.000000 2.411006 4.915990 4.376569 1.532212 0.000000 4.296305 2.373976 2.436265 1.528595 2.544765 0.000000 1.228969 6.226504 5.263724 2.533722 1.521723 3.897809 0.000000 2.351495 7.501375 6.721516 3.920972 2.593368 5.134601 1.492768 0.000000 3.573998 7.637692 7.258856 4.405182 2.885579 5.306008 2.467840 1.376045 0.000000 2.754545 8.684132 7.671177 5.000313 3.843606 6.339812 2.467422 1.376052 2.416018 0.000000 4.961116 10.010374 9.437151 6.599741 5.150977 7.657295 4.244108 2.751341 2.416047 2.416077 0.000000 4.732351 8.975400 8.653661 5.800090 4.279655 6.667960 3.746910 2.382825 1.394976 2.789799 1.394822 0.000000 4.148343 9.881059 9.002232 6.263974 4.976060 7.516619 3.746552 2.382740 2.789710 1.394911 1.394852 2.415903 0.000000 5.180651 1.358904 1.223068 2.539703 3.901004 1.512563 5.070760 6.431978 6.746861 7.536567 9.050347 8.125290 8.791940 0.000000 6.425425 11.417100 10.916671 8.072206 6.602737 9.080352 5.735550 4.242783 3.781780 3.782106 1.491443 2.499812 2.500331 10.498088 0.000000 2.748013 4.062454 2.817185 1.097565 2.165090 2.160617 2.788698 4.200617 4.834746 5.136752 6.893360 6.202177 6.440335 2.796799 8.368819 0.000000 2.658638 3.990501 2.761214 1.097828 2.162650 2.155669 2.737368 4.164798 4.827835 5.082626 6.868488 6.195099 6.395527 2.745504 8.347217 1.753907 0.000000 3.099907 4.988538 4.768690 2.150707 1.095874 2.747385 2.139753 2.852671 2.832878 4.140657 5.135258 4.149276 5.131732 4.146387 6.525562 3.061088 2.511732 0.000000 3.108176 5.095447 4.810631 2.149022 1.095463 2.796144 2.145276 2.853452 2.826754 4.144667 5.133546 4.143668 5.133921 4.211881 6.522967 2.475058 3.057100 1.792934 0.000000 4.767808 2.638607 3.106424 2.159116 2.807815 1.095621 4.228605 5.324241 5.324974 6.583304 7.702342 6.633870 7.680597 2.124410 9.079754 2.488606 3.061289 3.119933 2.613613 0.000000 4.701186 2.582804 3.125397 2.156079 2.757743 1.096045 4.158210 5.244253 5.250372 6.496649 7.615606 6.555526 7.590303 2.120614 8.991979 3.063654 2.514109 2.505345 3.122793 1.781963 0.000000 3.947576 6.911262 6.817616 4.033621 2.524944 4.659556 2.727025 2.175332 1.083780 3.414352 3.380459 2.125028 3.872734 6.154463 4.624154 4.578381 4.592959 2.301251 2.288876 4.579977 4.517890 0.000000 2.478466 8.832172 7.559796 5.106135 4.215459 6.559053 2.703987 2.163336 3.407505 1.085525 3.391683 3.875158 2.141077 7.599744 4.640286 5.110376 5.037844 4.636124 4.642991 6.897289 6.811451 4.328662 0.000000 5.684791 9.303843 9.228309 6.410607 4.880121 7.083930 4.614045 3.366994 2.147937 3.876690 2.161679 1.086943 3.405284 8.581369 2.717796 6.874581 6.881948 4.622450 4.613336 6.951282 6.880063 2.427808 4.962086 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4.479908 5.770008 3.249396 7.004721 8.335304 8.547267 9.469680 10.898485 9.899406 10.705834 1.949908 12.321802 4.694211 4.609419 5.879521 5.988955 3.544279 3.495650 7.854655 9.542883 10.257737 11.613170 12.965542 12.750946 12.488082 0.000000 2.1728934 0.1849067 0.1712131 -9.92171 -9.91239 -9.91179 -9.90949 -9.90783 -9.90669 -9.90630 -9.90446 -9.89434 -9.89205 -1.03589 -0.96601 -0.94871 -0.80355 -0.74194 -0.72535 -0.69374 -0.67967 -0.64076 -0.59768 -0.56144 -0.55278 -0.52933 -0.49709 -0.46147 -0.44928 -0.43692 -0.42997 -0.41593 -0.41399 -0.40627 -0.39295 -0.38984 -0.38842 -0.36774 -0.36396 -0.34477 -0.34044 -0.33945 -0.32477 -0.31335 -0.31316 -0.30944 -0.30112 -0.29595 -0.27973 -0.23943 -0.23139 -0.22966 -0.19822 -0.08309 -0.04579 -0.03896 0.00232 0.04052 0.07215 0.07936 0.09702 0.10995 0.11294 0.12292 0.13586 0.14173 0.14665 0.15577 0.15782 0.16155 0.16689 0.17548 0.18150 0.18753 0.19534 0.19821 0.20945 0.22111 0.23865 0.23977 0.24565 0.25017 0.25744 0.26994 0.27366 0.27679 0.28490 0.28947 0.29897 0.30857 0.31482 0.32592 0.33578 0.34200 0.35558 0.36888 0.37858 0.38362 0.38723 0.39208 0.39494 0.40611 0.41996 0.42365 0.42771 0.44097 0.45138 0.46264 0.47891 0.49090 0.49881 0.50686 0.51169 0.52814 0.54905 0.56686 0.60987 0.62423 0.63664 0.64509 0.65332 0.66486 0.68007 0.68766 0.72415 0.75828 0.77853 0.79250 0.80312 0.81924 0.82698 0.87957 0.88557 0.89422 0.90951 0.92700 0.93250 0.96429 0.96952 0.97754 1.00218 1.03215 1.04004 1.05687 1.07297 1.08487 1.09068 1.13756 1.14296 1.15577 1.15807 1.20377 1.27691 1.30945 1.32293 1.39540 1.45391 1.50589 1.57070 1.66551 1.68938 22.31070 22.41809 22.51188 22.55341 22.57534 22.58547 22.64317 22.66106 22.68792 22.70550 22.73077 22.81830 41.45638 41.52874 41.55246 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13247 0.85921 0.97331 0.85415 1.34494 1.09728 0.95222 0.43025 0.20621 0.34372 1.13229 0.85944 0.95167 0.86742 1.01241 1.20006 1.26605 0.19576 0.40520 0.50786 1.13249 0.85921 0.97591 0.83948 1.30140 1.08229 1.01401 0.42481 0.21528 0.36635 1.17422 0.81423 0.72130 0.62074 0.84003 0.89237 0.95034 0.04097 0.07350 0.25570 1.17420 0.81410 0.72362 0.64696 0.87944 0.90447 0.92324 0.09650 0.16158 0.19701 1.17420 0.81417 0.72724 0.62309 0.85444 0.91364 0.93853 0.07609 0.15195 0.20895 1.17458 0.81367 0.79206 0.33186 0.94206 0.87593 0.66551 0.05752 0.06778 0.17718 1.17428 0.81377 0.75666 0.41236 0.91787 0.93810 0.79942 -0.07722 -0.26594 0.22601 1.17432 0.81392 0.75282 0.54635 0.94826 0.94642 0.75145 0.07066 0.09348 0.23874 1.17434 0.81395 0.75484 0.53608 0.93269 0.96962 0.73487 0.04996 0.18716 0.20814 1.17439 0.81397 0.76379 0.34686 0.92012 0.93212 0.74249 -0.12391 -0.23807 0.19995 1.17434 0.81396 0.74938 0.54750 0.92802 0.94070 0.76901 0.07639 0.19763 0.24384 1.17435 0.81399 0.75125 0.54867 0.94008 0.92984 0.76511 0.15064 0.09229 0.24510 1.17461 0.81394 0.80917 0.20832 0.89533 0.84286 0.71802 0.11994 0.07987 0.18229 1.17415 0.81429 0.72547 0.71771 0.88772 0.93730 0.93229 0.15238 0.23863 0.23183 0.51374 0.24864 0.51275 0.24800 0.51352 0.25726 0.51376 0.25431 0.51197 0.24511 0.51174 0.24856 0.52327 0.22093 0.51408 0.20244 0.52086 0.23805 0.52026 0.23542 0.51343 0.25810 0.51100 0.24748 0.51366 0.25893 0.47810 0.14323 2.2691 -4.3794 0.0391 4.9325 -69.6600 -93.7335 -88.4026 8.4888 0.7095 -0.3949 14.2720 -9.8015 -4.4705 8.4888 0.7095 -0.3949 -26.9471 -0.2572 1.1383 40.5746 -37.6098 -6.3862 -16.8684 3.9139 -0.2850 -0.3201 -5515.2836 -669.9563 -116.1291 268.0078 52.0922 -10.4074 0.5254 5.4270 0.0675 -1348.6622 -1177.0152 -131.7218 -5.9249 -5.2048 1.3210 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 0 192.12659999999994 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.552325 0.000000 5.185058 2.321711 0.000000 2.804139 3.784470 2.913420 0.000000 2.437640 4.946777 4.435921 1.539146 0.000000 4.332142 2.406758 2.483508 1.539312 2.540192 0.000000 1.266633 6.298954 5.368274 2.565055 1.534645 3.922335 0.000000 2.408176 7.557818 6.826568 3.955731 2.612011 5.151261 1.501740 0.000000 3.706191 7.766260 7.449341 4.542666 3.014709 5.414480 2.568022 1.421039 0.000000 2.831606 8.799656 7.828776 5.077709 3.904866 6.406629 2.513419 1.421612 2.443161 0.000000 5.104637 10.184121 9.660666 6.760671 5.305171 7.801997 4.365718 2.864729 2.463772 2.461261 0.000000 4.865948 9.124336 8.858738 5.951304 4.424211 6.798094 3.853068 2.457834 1.409542 2.815834 1.419824 0.000000 4.237689 10.014303 9.176860 6.366044 5.069709 7.608084 3.815500 2.457875 2.818673 1.406243 1.421611 2.437318 0.000000 5.232027 1.407434 1.248986 2.550128 3.905374 1.516639 5.114191 6.469212 6.870132 7.627406 9.210233 8.267237 8.902709 0.000000 6.590127 11.620398 11.167228 8.262340 6.788206 9.257200 5.882421 4.381556 3.854978 3.852533 1.517032 2.555575 2.557254 10.687681 0.000000 2.740564 4.100809 2.829473 1.104057 2.178346 2.181986 2.806501 4.228977 4.972328 5.197973 7.043340 6.350132 6.525709 2.789032 8.543724 0.000000 2.710721 4.089180 2.874833 1.104073 2.177488 2.182624 2.793756 4.225481 4.978546 5.188592 7.046014 6.357084 6.520332 2.801872 8.554355 1.755456 0.000000 3.150004 5.066254 4.885982 2.190171 1.110500 2.777133 2.159092 2.855567 2.922331 4.192237 5.267301 4.263166 5.212829 4.202906 6.694567 3.102428 2.556680 0.000000 3.159157 5.087894 4.862110 2.190014 1.110255 2.787588 2.160685 2.847687 2.906471 4.188318 5.254396 4.247815 5.205956 4.202234 6.672628 2.548705 3.101550 1.769513 0.000000 4.806424 2.629158 3.160059 2.200473 2.795232 1.108677 4.238014 5.308113 5.384873 6.619465 7.801932 6.715277 7.736291 2.129206 9.207169 2.569227 3.111923 3.113708 2.582980 0.000000 4.793600 2.597542 3.185087 2.201825 2.806300 1.108084 4.238725 5.317993 5.407135 6.623072 7.819839 6.739028 7.744549 2.131441 9.233271 3.112077 2.563910 2.583870 3.145881 1.764476 0.000000 4.066176 7.020881 6.992237 4.166804 2.651134 4.761443 2.809675 2.189682 1.095242 3.443351 3.446383 2.164732 3.913766 6.265333 4.719470 4.719063 4.729530 2.379973 2.361861 4.631104 4.660208 0.000000 2.467526 8.889181 7.649213 5.105697 4.202107 6.557504 2.675638 2.163111 3.426321 1.095240 3.460319 3.910866 2.186223 7.624177 4.741675 5.087834 5.069727 4.628653 4.630839 6.876796 6.871495 4.338272 0.000000 5.835384 9.473966 9.455972 6.590143 5.052253 7.244203 4.737411 3.448144 2.172341 3.912511 2.177199 1.096686 3.432533 8.749391 2.756985 7.055007 7.065378 4.761052 4.744821 7.060475 7.089521 2.484094 5.007506 0.000000 4.885346 10.958565 9.981708 7.247634 6.036494 8.559197 4.682974 3.448182 3.915267 2.170008 2.179109 3.432394 1.096604 9.797142 2.759567 7.334873 7.325549 6.220400 6.216521 8.725164 8.729099 5.010358 2.519685 4.340499 0.000000 6.921639 12.315195 11.719549 8.841086 7.420832 9.930127 6.370051 4.902069 4.612720 4.108514 2.179622 3.430119 2.721983 11.320226 1.103902 9.108692 9.020501 7.330036 7.429057 9.971552 9.905929 5.553730 4.828478 3.752570 2.514375 0.000000 7.039254 12.026485 11.577255 8.695897 7.233893 9.676744 6.345866 4.873140 4.344021 4.342469 2.172702 3.081603 3.084209 11.100637 1.107664 8.871684 9.086250 7.259550 6.978796 9.523549 9.740777 5.165418 5.189535 3.188720 3.193112 1.780030 0.000000 7.219596 11.797769 11.539557 8.627562 7.112518 9.490209 6.387820 4.903377 4.112981 4.610774 2.180732 2.723209 3.431964 10.961882 1.103974 9.018599 8.935313 6.865489 6.968928 9.414318 9.351621 4.801511 5.571684 2.515282 3.754229 1.788657 1.780511 0.000000 7.194571 0.995870 2.391146 4.512310 5.794344 3.273301 7.070309 8.391053 8.680899 9.583167 11.075143 10.053722 10.838129 1.970686 12.528670 4.698811 4.695509 5.964184 5.977372 3.538330 3.518577 7.971509 9.594355 10.435872 11.751301 13.198836 12.932413 12.736079 0.000000 2.1007748 0.1783566 0.1650955 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 5988 LenP2D= 19821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.106476292035 -690.223960442233 -0.117484150198 -690.319379401696 -0.095418959463 -689.765903173730 0.553476227965 -690.423008368292 -0.657105194562 -690.468040908969 -0.045032540678 -690.470238819331 -0.002197910361 -690.470301296154 -0.000062476824 -690.470311867900 -0.000010571746 -690.470314290476 -0.000002422576 -690.470286795922 0.000027494554 -690.470286852806 -0.000000056884 -690.470286904569 -0.000000051763 -690.470286969362 -0.000000064793 -690.470286978972 -0.000000009610 -690.470286979202 -0.000000000230 -690.470286979232 -0.000000000030 -690.470286979255 -0.000000000023 -690.470286979 18 6.881370679414e+02 -3.408911249151e+03 1.131970638350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.92721547e-01 -1.72299554e+00 1.53869989e-02 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 8 8 8 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 -0.018746515 0.050346199 -0.001171849 -0.010596988 -0.030349984 -0.001471594 -0.012811109 0.041833334 0.001479959 -0.002363250 0.005858239 -0.000822018 -0.012088710 0.007541877 0.000124273 0.003827142 0.002772867 0.000048608 0.013700832 -0.031698434 0.001357150 -0.050338272 0.005188137 0.000432913 0.017158791 -0.028809476 0.001141111 0.027030504 0.018668193 -0.000368209 0.015391008 -0.005719378 -0.002099081 -0.005913413 -0.010625953 0.000668481 -0.001980071 0.012990544 0.000070098 0.028887881 -0.012358287 -0.000069645 0.007294599 -0.002283352 -0.004322179 -0.000314480 0.004144832 0.002375299 -0.000057903 0.004301835 -0.002048099 0.003344470 -0.008479452 -0.003369978 0.004006098 -0.008412679 0.003496075 -0.000867813 -0.008643449 0.003402803 -0.000748486 -0.008403466 -0.003026412 -0.007715513 -0.000889683 0.000056004 -0.008017185 0.003650913 -0.000087270 0.003894991 -0.005610685 -0.000330943 0.005984738 0.002701680 -0.000606281 0.004766316 0.004164095 -0.000367348 0.005851125 -0.001538016 0.006013583 0.001895525 -0.006146083 -0.000140715 -0.010474310 0.005805633 -0.000364735 0.050346199 0.012979971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.485730675514 -690.485796928032 -0.000066252517 -690.485796062152 0.000000865880 -690.485797405777 -0.000001343625 -690.485797616907 -0.000000211129 -690.485797633964 -0.000000017057 -690.485797634312 -0.000000000348 -690.485797634426 -0.000000000115 -690.485797634434 -0.000000000008 -690.485797634430 0.000000000004 -690.485797634 10 6.870966319212e+02 -3.377152787940e+03 1.116703679009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85915 0.97631 0.86953 1.33668 1.07419 0.95283 0.43943 0.22123 0.35444 1.13238 0.85936 0.95475 0.89101 0.99993 1.17390 1.26749 0.21313 0.40847 0.51936 1.13255 0.85915 0.97886 0.85315 1.29076 1.07149 1.01065 0.42470 0.23090 0.37184 1.17425 0.81425 0.72162 0.63019 0.83410 0.88702 0.94925 0.04694 0.07467 0.24568 1.17425 0.81412 0.72205 0.66148 0.87327 0.89588 0.91482 0.09425 0.16569 0.19828 1.17423 0.81419 0.72573 0.63965 0.84724 0.90881 0.93325 0.06774 0.15203 0.21130 1.17465 0.81372 0.78978 0.36664 0.93101 0.86303 0.65767 0.04721 0.06121 0.18681 1.17436 0.81386 0.75212 0.47387 0.90186 0.91640 0.78799 -0.08734 -0.26107 0.23688 1.17439 0.81397 0.75265 0.56917 0.93633 0.92799 0.74361 0.08191 0.09502 0.24472 1.17441 0.81399 0.75563 0.55765 0.92029 0.95869 0.72315 0.04690 0.18178 0.21509 1.17447 0.81402 0.76244 0.39291 0.90646 0.91932 0.73065 -0.12264 -0.22154 0.20420 1.17438 0.81401 0.74962 0.55855 0.91463 0.93306 0.76652 0.06074 0.18045 0.24920 1.17439 0.81403 0.75074 0.56177 0.93147 0.91933 0.76242 0.13898 0.08226 0.24956 1.17472 0.81392 0.81051 0.24688 0.88502 0.82346 0.70059 0.11558 0.06757 0.19001 1.17419 0.81432 0.72353 0.73191 0.87466 0.93272 0.92638 0.15205 0.24360 0.23183 0.50960 0.25045 0.50967 0.25078 0.50786 0.26181 0.50811 0.26165 0.50594 0.24876 0.50617 0.24795 0.51850 0.23926 0.50976 0.21326 0.51586 0.25114 0.51547 0.24890 0.50942 0.26091 0.50556 0.25349 0.50966 0.26217 0.47334 0.15029 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 O O O 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 -0.216341 -0.419784 -0.224061 -0.377958 -0.514091 -0.474168 0.108276 0.291058 -0.339774 -0.347574 0.439721 -0.401175 -0.384951 0.171749 -0.805177 0.239954 0.239551 0.230330 0.230237 0.245298 0.245879 0.242233 0.276977 0.233004 0.235628 0.229679 0.240946 0.228171 0.376362 0.00000 1.11183666e+00 -1.75750368e+00 1.73421006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8260 -4.4671 0.0441 5.2862 -70.6034 -94.1493 -89.4578 7.6174 0.6994 -0.4167 14.1334 -9.4124 -4.7210 7.6174 0.6994 -0.4167 13.6694 -2.4263 0.2358 42.7397 -39.1529 -0.0745 -16.4633 4.0568 -0.9076 1.0321 -5796.7978 -694.7974 -116.8658 256.4011 30.5071 -4.2163 3.1027 20.1695 0.9297 -1400.4930 -1233.9657 -136.0133 -15.4094 1.2935 5.1260 0 -690.4857976 4.455E-9 3.034E-5 10.5078343,-6.9979139,-3.5099204,5.6633333,0.5199847,-0.3097743 C01 [X(C12H14O3)] 1.1118367 -1.7575037 0.0173421 @ 0.000000637 0.000051671 -0.000008532 -0.000061248 -0.000113007 -0.000011162 -0.000013514 -0.000011806 -0.000003300 -0.000025705 0.000061303 0.000016105 0.000008074 -0.000063797 -0.000019703 0.000041436 -0.000074803 -0.000005779 -0.000036627 0.000016621 0.000033852 0.000003252 -0.000007035 -0.000007210 -0.000003098 -0.000027727 -0.000002648 -0.000006584 0.000011524 0.000005453 -0.000001886 -0.000023844 -0.000008612 0.000018045 -0.000013998 -0.000019500 0.000007025 0.000025492 0.000018351 0.000055718 0.000170293 0.000023966 0.000014236 -0.000005880 0.000016260 0.000004114 0.000011987 -0.000001710 0.000000756 0.000003044 -0.000013767 -0.000000063 -0.000003498 0.000000502 0.000009362 -0.000003968 0.000004839 -0.000002376 -0.000004597 -0.000002797 -0.000005373 -0.000008368 -0.000003669 -0.000009399 -0.000011995 -0.000000371 0.000007347 0.000014858 -0.000000352 -0.000003053 -0.000012597 -0.000001797 0.000010258 0.000011526 0.000002321 0.000007771 0.000013914 -0.000023075 0.000012168 0.000014771 0.000008300 -0.000004504 -0.000024849 0.000002415 -0.000026769 0.000004765 0.000001620 192.12659999999994 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000070032 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31695.inp" -scrdir="/scratch/" chk=000070032-Freq.chk nprocshared=8 mem=31GB #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 000070032 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000171 0.000031 0.164144 0.032123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.8666836661 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.552325 0.000000 5.185058 2.321712 0.000000 2.804139 3.784470 2.913420 0.000000 2.437640 4.946777 4.435921 1.539146 0.000000 4.332142 2.406757 2.483507 1.539312 2.540192 0.000000 1.266633 6.298954 5.368273 2.565055 1.534645 3.922334 0.000000 2.408175 7.557817 6.826568 3.955731 2.612011 5.151261 1.501740 0.000000 3.706191 7.766260 7.449341 4.542667 3.014710 5.414481 2.568022 1.421039 0.000000 2.831606 8.799656 7.828776 5.077710 3.904867 6.406630 2.513419 1.421613 2.443162 0.000000 5.104637 10.184121 9.660666 6.760671 5.305172 7.801997 4.365718 2.864730 2.463771 2.461261 0.000000 4.865948 9.124337 8.858738 5.951305 4.424212 6.798095 3.853068 2.457834 1.409542 2.815834 1.419823 0.000000 4.237689 10.014302 9.176859 6.366044 5.069709 7.608083 3.815500 2.457875 2.818673 1.406242 1.421611 2.437318 0.000000 5.232027 1.407434 1.248986 2.550128 3.905374 1.516639 5.114191 6.469211 6.870132 7.627407 9.210233 8.267237 8.902708 0.000000 6.590127 11.620398 11.167228 8.262341 6.788206 9.257201 5.882422 4.381556 3.854978 3.852534 1.517032 2.555575 2.557255 10.687681 0.000000 2.740565 4.100809 2.829473 1.104056 2.178346 2.181985 2.806500 4.228976 4.972329 5.197973 7.043340 6.350132 6.525708 2.789031 8.543724 0.000000 2.710721 4.089180 2.874833 1.104073 2.177488 2.182623 2.793756 4.225481 4.978546 5.188592 7.046014 6.357084 6.520332 2.801872 8.554355 1.755457 0.000000 3.150004 5.066254 4.885982 2.190172 1.110500 2.777133 2.159092 2.855567 2.922332 4.192237 5.267301 4.263166 5.212829 4.202906 6.694567 3.102429 2.556680 0.000000 3.159157 5.087895 4.862110 2.190014 1.110255 2.787589 2.160684 2.847686 2.906471 4.188319 5.254395 4.247815 5.205955 4.202235 6.672628 2.548705 3.101551 1.769514 0.000000 4.806425 2.629158 3.160059 2.200474 2.795232 1.108678 4.238015 5.308114 5.384874 6.619467 7.801932 6.715278 7.736291 2.129205 9.207170 2.569227 3.111923 3.113708 2.582981 0.000000 4.793600 2.597542 3.185087 2.201825 2.806300 1.108084 4.238725 5.317993 5.407136 6.623073 7.819839 6.739028 7.744548 2.131441 9.233271 3.112077 2.563909 2.583871 3.145881 1.764476 0.000000 4.066176 7.020881 6.992236 4.166804 2.651135 4.761444 2.809675 2.189681 1.095242 3.443351 3.446383 2.164733 3.913766 6.265333 4.719471 4.719062 4.729530 2.379973 2.361861 4.631104 4.660208 0.000000 2.467526 8.889181 7.649212 5.105697 4.202107 6.557504 2.675639 2.163112 3.426321 1.095239 3.460320 3.910866 2.186223 7.624177 4.741676 5.087835 5.069727 4.628653 4.630839 6.876797 6.871495 4.338272 0.000000 5.835383 9.473966 9.455972 6.590143 5.052253 7.244203 4.737410 3.448143 2.172341 3.912511 2.177199 1.096686 3.432533 8.749390 2.756986 7.055006 7.065377 4.761052 4.744820 7.060476 7.089521 2.484094 5.007506 0.000000 4.885346 10.958566 9.981708 7.247634 6.036494 8.559197 4.682974 3.448182 3.915267 2.170008 2.179109 3.432394 1.096604 9.797142 2.759567 7.334873 7.325549 6.220400 6.216521 8.725165 8.729100 5.010358 2.519686 4.340499 0.000000 6.921639 12.315194 11.719548 8.841086 7.420832 9.930127 6.370051 4.902069 4.612719 4.108514 2.179622 3.430118 2.721983 11.320225 1.103901 9.108692 9.020501 7.330036 7.429057 9.971552 9.905929 5.553729 4.828478 3.752569 2.514374 0.000000 7.039254 12.026484 11.577254 8.695897 7.233893 9.676744 6.345866 4.873140 4.344020 4.342468 2.172702 3.081602 3.084209 11.100637 1.107664 8.871684 9.086250 7.259549 6.978795 9.523549 9.740777 5.165418 5.189535 3.188720 3.193112 1.780029 0.000000 7.219595 11.797770 11.539557 8.627563 7.112519 9.490210 6.387820 4.903378 4.112981 4.610774 2.180732 2.723208 3.431964 10.961882 1.103973 9.018600 8.935313 6.865488 6.968928 9.414318 9.351622 4.801511 5.571684 2.515282 3.754228 1.788656 1.780511 0.000000 7.194571 0.995870 2.391146 4.512310 5.794344 3.273301 7.070309 8.391053 8.680899 9.583167 11.075143 10.053723 10.838129 1.970686 12.528671 4.698811 4.695509 5.964184 5.977373 3.538330 3.518577 7.971510 9.594355 10.435872 11.751301 13.198836 12.932413 12.736079 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,4,5,6,12,13,9,10,11,8,7,14,1,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29O1OO1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s8;s8;;s9s11;s10s11;s2s3s6;s11;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1007748 0.1783566 0.1650955 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= 7021 NPrTT= 35868 LenC2= 5988 LenP2D= 19821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.135462381998 -690.050951799901 0.084510582098 -690.349304646133 -0.298352846233 -690.167058608524 0.182246037610 -690.459206846070 -0.292148237546 -690.484390923696 -0.025184077626 -690.485624474985 -0.001233551289 -690.485832133014 -0.000207658029 -690.485849611893 -0.000017478879 -690.485852990399 -0.000003378506 -690.485797565966 0.000055424433 -690.485797649258 -0.000000083293 -690.485797665430 -0.000000016172 -690.485797719979 -0.000000054548 -690.485797731104 -0.000000011126 -690.485797731491 -0.000000000387 -690.485797731531 -0.000000000039 -690.485797731540 -0.000000000010 -690.485797732 18 6.870966320280e+02 -3.377152799198e+03 1.116703685772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782583. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.53D+02 1.41D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.19D+02 2.55D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.54D-01 6.36D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.40D-04 1.26D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.58D-08 1.22D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.72D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 9.36D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.133 -10.117 138.938 1.043 0.020 73.114 320.326 -34.092 316.539 2.176 0.587 117.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.400S 2017-06-10T15:15:05.000+02:00 -18.81003 -18.76830 -18.75211 -10.03900 -9.98858 -9.93296 -9.92266 -9.92206 -9.92099 -9.91683 -9.91473 -9.91441 -9.91200 -9.90363 -9.89960 -1.01615 -0.94722 -0.93655 -0.79193 -0.73988 -0.71946 -0.68812 -0.67799 -0.64002 -0.59230 -0.55913 -0.54910 -0.52517 -0.49670 -0.45795 -0.44243 -0.43907 -0.42689 -0.41463 -0.40674 -0.40581 -0.39413 -0.38472 -0.38337 -0.36482 -0.35940 -0.34878 -0.34231 -0.33333 -0.32976 -0.31777 -0.31364 -0.30775 -0.30239 -0.29608 -0.27638 -0.23895 -0.23409 -0.22904 -0.20202 -0.09431 -0.05147 -0.04933 -0.00823 0.03810 0.07106 0.07769 0.09152 0.09689 0.10549 0.11848 0.12686 0.13318 0.14353 0.14676 0.14911 0.15257 0.15749 0.16649 0.17180 0.18006 0.18128 0.18886 0.20335 0.20946 0.23104 0.23530 0.23654 0.23843 0.25144 0.26010 0.26942 0.27429 0.27678 0.28037 0.29801 0.30005 0.31144 0.32481 0.33460 0.33886 0.33961 0.36341 0.37201 0.37650 0.38040 0.38233 0.39007 0.39636 0.40617 0.41619 0.41866 0.42360 0.44415 0.45678 0.46229 0.47553 0.48777 0.49170 0.49745 0.50629 0.52672 0.53940 0.60322 0.60788 0.62025 0.62626 0.64309 0.64397 0.66627 0.68284 0.72560 0.74821 0.77289 0.78694 0.79119 0.81339 0.81999 0.86934 0.87978 0.88702 0.90785 0.91303 0.92870 0.95458 0.96389 0.97334 0.98893 1.01681 1.03689 1.04215 1.05072 1.07155 1.07663 1.10872 1.13543 1.13998 1.15375 1.19384 1.26806 1.29334 1.31293 1.37540 1.44263 1.49572 1.56429 1.66492 1.68352 22.30357 22.40718 22.49905 22.54814 22.56291 22.57710 22.63241 22.64297 22.67564 22.68525 22.70770 22.77802 41.45271 41.52182 41.54522 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 O O O 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 -0.216341 -0.419785 -0.224061 -0.377958 -0.514095 -0.474170 0.108277 0.291067 -0.339778 -0.347579 0.439716 -0.401171 -0.384950 0.171751 -0.805179 0.239953 0.239552 0.230331 0.230238 0.245298 0.245879 0.242234 0.276979 0.233003 0.235628 0.229679 0.240946 0.228172 0.376363 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 O O O C C C C C C C C C C C C -0.216341 -0.043422 -0.224061 0.101547 -0.053526 0.017007 0.108277 0.291067 -0.097544 -0.070600 0.439716 -0.168167 -0.149322 0.171751 -0.106381 0.00000 1.11564252e+00 -1.75512307e+00 1.28688224e-02 2.08132600e+02 -1.01174219e+01 1.38938102e+02 1.04283391e+00 1.95559932e-02 7.31144680e+01 -27.5822 -23.3838 -3.7701 -0.0007 -0.0005 0.0005 2.5426 6.8804 25.8533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4486 4.5032 25.7004 38.1879 54.0772 66.2062 92.2821 121.7311 135.9957 211.4693 248.2339 263.3401 343.4335 350.9915 404.0832 440.8061 458.8982 480.3869 500.4558 568.2135 587.1038 593.7913 634.5796 637.7900 718.4146 737.5036 746.1165 804.0198 816.8163 857.0019 865.7738 868.7248 966.4939 972.8886 992.1298 1000.0974 1012.2145 1027.2510 1046.9436 1056.3017 1077.7419 1092.6027 1123.3793 1138.1276 1188.3744 1209.7612 1225.8725 1241.9613 1251.4165 1282.0528 1282.7065 1307.7644 1344.0584 1372.8491 1374.8899 1396.7810 1412.1035 1431.1246 1437.9302 1468.3476 1468.9513 1472.8731 1503.3915 1563.4048 1595.6459 1622.8631 1673.3109 2956.3261 2976.7453 2982.8865 3003.5841 3026.2611 3029.2789 3058.7981 3087.2832 3089.5091 3123.1719 3127.1434 3148.7851 3158.6625 3512.1766 1.0282 10.8171 3.8787 1.8691 5.6272 4.0747 3.8876 2.4046 6.5159 5.7597 5.8398 3.9605 3.1017 5.5584 2.8328 4.8021 2.7493 4.5775 1.7995 2.1536 5.1248 4.9025 6.9419 1.3057 2.1999 1.5969 4.5176 5.1029 1.4127 1.3313 1.5410 4.7217 1.3474 3.1754 1.6501 1.3599 2.8829 2.9462 1.5924 2.0385 2.0575 3.3057 1.3105 1.2368 1.2083 1.7474 2.7484 1.6524 1.2179 1.1514 1.7692 1.3072 1.9674 3.5727 2.1466 1.2209 3.6154 1.1058 1.0807 1.1017 1.0900 1.0568 2.6259 6.4102 7.7759 6.5526 8.3194 1.0598 1.0391 1.0607 1.0977 1.0612 1.0981 1.0942 1.1029 1.1000 1.0878 1.0891 1.0956 1.0957 1.0639 0.0005 0.0001 0.0015 0.0016 0.0097 0.0105 0.0195 0.0210 0.0710 0.1518 0.2120 0.1618 0.2155 0.4035 0.2725 0.5498 0.3411 0.6224 0.2655 0.4097 1.0408 1.0184 1.6470 0.3129 0.6690 0.5117 1.4817 1.9436 0.5553 0.5761 0.6805 2.0995 0.7416 1.7708 0.9570 0.8014 1.7403 1.8318 1.0283 1.3401 1.4081 2.3251 0.9744 0.9439 1.0054 1.5068 2.4334 1.5017 1.1237 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