Gaussian 09 GINC-KIMIK2074 CBGUSER 000297199 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27879.inp" -scrdir="/scratch/" chk=000297199.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297199 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 16 16 16 16 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 15.9949146 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 6 8 11 15 7 16 17 9 12 18 10 19 20 10 21 22 23 24 25 26 27 28 1.3794 1.4543 1.3839 1.4506 1.2064 1.2048 1.5365 1.5395 1.5219 1.1233 1.5416 1.1095 1.1122 1.5026 1.5238 1.1279 1.4976 1.1148 1.1103 1.3353 1.0901 1.0914 1.0928 1.0953 1.0986 1.0938 1.0955 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 8 8 11 5 5 5 7 7 16 6 6 6 9 9 12 5 5 5 10 10 19 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 11 15 11 15 15 7 16 17 16 17 17 9 12 18 12 18 18 10 19 20 19 20 20 10 21 21 9 22 22 3 5 5 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 116.5106 117.1814 111.4205 112.6631 108.1919 109.4161 108.9144 106.0254 114.2633 108.3327 109.7123 108.2827 109.9422 105.953 114.0316 110.2062 107.4183 109.5736 108.0504 107.3024 112.9379 109.3949 109.5423 109.5227 109.2018 106.0055 123.5245 114.7058 121.7691 123.7574 114.8442 121.3984 121.8771 109.397 128.5911 121.3901 106.8455 131.7494 103.1123 110.6618 107.2557 112.1389 112.3846 110.9138 108.5065 110.4042 102.9633 110.8314 111.9099 111.9114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 12 12 18 18 6 6 9 9 18 18 5 5 19 19 20 20 7 7 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 3 5 23 24 25 4 7 26 27 28 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 9 12 18 9 12 18 9 12 18 10 21 10 21 10 21 2 4 2 4 2 4 9 22 9 22 9 22 8 22 8 22 -11.6275 172.2544 161.7381 41.6466 -79.4589 3.0762 -178.178 77.2638 -44.3794 -163.996 51.4779 -69.3096 175.4582 -71.9428 167.2698 52.0375 171.1774 50.3899 -64.8423 -44.1935 -166.4488 77.7565 81.056 -41.1993 -156.994 -163.4641 74.2806 -41.5141 -38.4326 145.7854 -162.9606 21.2574 79.7273 -96.0547 -31.806 91.9033 -151.5057 89.0092 -147.2815 -30.6905 -155.663 -31.9537 84.6373 5.2225 -175.0549 -118.8276 60.895 124.5652 -55.7122 86.3484 -95.0867 -147.3932 31.1717 -30.3149 148.25 19.2235 -160.7076 141.4071 -38.524 -102.9178 77.1511 1.006 -179.0672 -178.6975 1.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6015 LenP2D= 20646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.99D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00157 0.00350 0.00528 0.00799 0.00876 0.01328 0.01337 0.01817 0.01966 0.02167 0.03181 0.03387 0.03857 0.04284 0.04444 0.04899 0.05084 0.05417 0.05685 0.06039 0.06171 0.06432 0.08352 0.08868 0.09231 0.10087 0.10180 0.10295 0.10549 0.10717 0.15332 0.15593 0.15949 0.15974 0.16010 0.16031 0.16065 0.16097 0.16544 0.17755 0.18384 0.19210 0.21864 0.24257 0.25043 0.25327 0.25920 0.26152 0.27672 0.27927 0.28766 0.29978 0.30148 0.30749 0.30986 0.31564 0.31663 0.32111 0.32405 0.32562 0.32711 0.33266 0.33911 0.34192 0.34288 0.34369 0.34499 0.34596 0.34728 0.35325 0.38108 0.40389 0.48420 0.50906 0.56302 0.84047 1.02222 RFO step: Lambda=-3.48131700D-08. 1 2 3 0.00141324 0.00000190 0.00000000 0.00000183 0.00000027 0.00000027 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 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 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 2.64147 2.80438 2.64992 2.79742 2.36361 2.36293 2.92993 2.92539 2.90002 2.09845 2.95397 2.09108 2.08210 2.86839 2.89926 2.09662 2.86732 2.08873 2.09681 2.56462 2.07375 2.07509 2.07799 2.08307 2.08410 2.08505 2.08460 2.07707 2.01601 2.02010 1.93159 1.99674 1.87774 1.91978 1.89839 1.83448 1.97370 1.87036 1.93943 1.88036 1.91724 1.87878 1.95997 1.95558 1.85762 1.95401 1.90202 1.82627 1.94910 1.90884 1.91102 1.90919 1.92140 1.86222 2.15739 2.03426 2.09146 2.16535 2.03809 2.07941 2.13981 1.94738 2.19469 2.14046 1.90916 2.23336 1.83298 1.92738 1.89872 1.94445 1.94224 1.91622 1.92293 1.92784 1.83028 1.90446 1.93729 1.94039 -0.09298 3.10066 2.91896 0.82077 -1.28334 0.05944 -3.10196 1.07375 -1.03162 -3.12364 1.01013 -1.05932 -3.10746 -1.17027 3.04347 0.99533 3.08199 1.01255 -1.03560 -0.80522 -2.92096 1.32744 1.41817 -0.69758 -2.73236 -2.86452 1.30293 -0.73186 -0.57888 2.61675 -2.76550 0.43013 1.47687 -1.61069 -0.64538 1.57153 -2.72531 1.41826 -2.64803 -0.66167 -2.82307 -0.60617 1.38019 0.10768 -3.02049 -2.11006 1.04495 2.16141 -0.96676 1.23688 -1.92588 -2.82621 0.29423 -0.76873 2.35170 0.29018 -2.82304 2.40572 -0.70750 -1.83651 1.33345 0.07200 -3.09859 -3.08342 0.02917 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00000 0.00002 -0.00001 -0.00002 0.00008 -0.00003 0.00018 -0.00007 0.00001 -0.00002 -0.00002 -0.00003 0.00017 -0.00005 0.00000 0.00003 0.00000 0.00003 0.00003 0.00004 0.00001 0.00005 0.00002 0.00002 0.00005 0.00002 -0.00011 -0.00018 0.00016 0.00002 -0.00006 -0.00010 0.00000 -0.00003 -0.00002 -0.00004 -0.00010 0.00008 0.00003 0.00005 -0.00003 -0.00010 0.00012 0.00028 -0.00017 -0.00013 0.00015 -0.00020 0.00027 -0.00004 -0.00007 -0.00013 -0.00006 0.00009 -0.00003 0.00012 -0.00019 0.00007 0.00006 0.00001 -0.00008 0.00008 -0.00013 0.00005 0.00006 0.00000 -0.00009 -0.00001 0.00007 -0.00003 0.00008 -0.00001 -0.00003 0.00000 0.00002 -0.00006 0.00026 0.00032 -0.00211 -0.00213 -0.00204 -0.00022 -0.00026 -0.00213 -0.00217 -0.00208 -0.00017 -0.00023 -0.00022 -0.00018 -0.00025 -0.00023 -0.00012 -0.00018 -0.00017 0.00095 0.00104 0.00115 0.00102 0.00111 0.00123 0.00094 0.00103 0.00114 -0.00006 0.00000 -0.00021 -0.00015 -0.00015 -0.00008 -0.00050 -0.00022 -0.00036 -0.00051 -0.00023 -0.00037 -0.00038 -0.00011 -0.00024 0.00042 0.00086 0.00035 0.00079 0.00045 0.00089 0.00080 0.00076 0.00090 0.00087 0.00077 0.00073 -0.00114 -0.00125 -0.00132 -0.00142 -0.00154 -0.00164 0.00045 0.00056 0.00000 0.00010 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00011 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00007 -0.00001 0.00004 0.00002 -0.00006 -0.00007 -0.00003 0.00004 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00009 -0.00002 -0.00003 -0.00001 -0.00005 0.00003 -0.00006 0.00009 -0.00008 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00003 -0.00002 -0.00007 0.00003 -0.00001 0.00005 0.00013 -0.00004 0.00000 -0.00005 0.00003 -0.00007 -0.00001 -0.00014 -0.00061 -0.00064 -0.00064 0.00029 0.00030 -0.00149 -0.00149 -0.00139 -0.00004 0.00001 -0.00003 -0.00011 -0.00006 -0.00011 -0.00005 0.00000 -0.00004 0.00020 0.00033 0.00032 0.00025 0.00038 0.00038 0.00014 0.00027 0.00027 0.00085 0.00072 0.00075 0.00062 0.00086 0.00072 -0.00011 -0.00006 -0.00009 -0.00011 -0.00006 -0.00009 -0.00012 -0.00007 -0.00010 0.00009 0.00024 -0.00001 0.00014 0.00007 0.00022 -0.00084 -0.00083 -0.00078 -0.00076 -0.00083 -0.00082 -0.00026 -0.00040 -0.00038 -0.00051 -0.00042 -0.00056 0.00010 0.00023 -0.00005 0.00008 0.00012 0.00007 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00019 -0.00005 -0.00011 -0.00002 -0.00001 0.00001 0.00016 -0.00003 -0.00005 0.00004 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00016 0.00023 0.00002 -0.00002 -0.00008 -0.00006 -0.00010 -0.00004 0.00000 -0.00007 0.00003 0.00003 0.00007 -0.00002 -0.00002 0.00010 0.00026 -0.00018 -0.00018 0.00018 -0.00026 0.00037 -0.00013 -0.00004 -0.00014 -0.00006 0.00009 -0.00004 0.00011 -0.00019 0.00009 0.00004 0.00003 -0.00007 0.00003 -0.00009 0.00006 0.00009 -0.00002 -0.00016 0.00001 0.00006 0.00002 0.00020 -0.00005 -0.00003 -0.00005 0.00005 -0.00013 0.00025 0.00019 -0.00272 -0.00277 -0.00268 0.00006 0.00004 -0.00362 -0.00366 -0.00347 -0.00021 -0.00022 -0.00025 -0.00030 -0.00031 -0.00035 -0.00017 -0.00018 -0.00022 0.00115 0.00137 0.00147 0.00128 0.00150 0.00160 0.00108 0.00130 0.00140 0.00079 0.00072 0.00054 0.00047 0.00071 0.00064 -0.00061 -0.00029 -0.00045 -0.00062 -0.00030 -0.00046 -0.00050 -0.00018 -0.00035 0.00052 0.00111 0.00034 0.00093 0.00052 0.00111 -0.00005 -0.00007 0.00013 0.00010 -0.00006 -0.00008 -0.00140 -0.00164 -0.00170 -0.00194 -0.00196 -0.00220 0.00055 0.00079 -0.00006 0.00018 2.64158 2.80445 2.64995 2.79743 2.36361 2.36289 2.92995 2.92542 2.90022 2.09840 2.95386 2.09107 2.08208 2.86840 2.89942 2.09659 2.86727 2.08877 2.09680 2.56464 2.07377 2.07513 2.07801 2.08309 2.08412 2.08506 2.08465 2.07707 2.01594 2.01994 1.93182 1.99676 1.87772 1.91970 1.89833 1.83438 1.97366 1.87036 1.93936 1.88039 1.91727 1.87884 1.95995 1.95557 1.85773 1.95427 1.90185 1.82608 1.94928 1.90858 1.91139 1.90906 1.92136 1.86209 2.15733 2.03434 2.09143 2.16545 2.03790 2.07950 2.13986 1.94741 2.19462 2.14050 1.90907 2.23342 1.83307 1.92736 1.89856 1.94447 1.94229 1.91623 1.92313 1.92779 1.83026 1.90441 1.93734 1.94027 -0.09273 3.10085 2.91625 0.81800 -1.28602 0.05950 -3.10192 1.07013 -1.03528 -3.12711 1.00992 -1.05954 -3.10772 -1.17056 3.04316 0.99498 3.08183 1.01237 -1.03581 -0.80407 -2.91959 1.32892 1.41944 -0.69608 -2.73075 -2.86344 1.30422 -0.73045 -0.57809 2.61747 -2.76496 0.43060 1.47758 -1.61005 -0.64599 1.57124 -2.72576 1.41764 -2.64832 -0.66213 -2.82357 -0.60635 1.37984 0.10820 -3.01939 -2.10972 1.04588 2.16193 -0.96565 1.23683 -1.92595 -2.82608 0.29433 -0.76879 2.35162 0.28878 -2.82468 2.40402 -0.70944 -1.83848 1.33125 0.07256 -3.09780 -3.08348 0.02935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.007807 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255816e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 6 8 11 15 7 16 17 9 12 18 10 19 20 10 21 22 23 24 25 26 27 28 1.3978 1.484 1.4023 1.4803 1.2508 1.2504 1.5505 1.548 1.5346 1.1105 1.5632 1.1066 1.1018 1.5179 1.5342 1.1095 1.5173 1.1053 1.1096 1.3571 1.0974 1.0981 1.0996 1.1023 1.1029 1.1034 1.1031 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 8 8 11 5 5 5 7 7 16 6 6 6 9 9 12 5 5 5 10 10 19 7 7 10 8 8 9 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 8 11 15 11 15 15 7 16 17 16 17 17 9 12 18 12 18 18 10 19 20 19 20 20 10 21 21 9 22 22 3 5 5 4 7 7 23 24 25 24 25 25 26 27 28 27 28 28 115.5086 115.743 110.6722 114.405 107.5867 109.9956 108.7697 105.1082 113.0849 107.1638 111.1212 107.7368 109.8498 107.646 112.2979 112.0468 106.434 111.9568 108.978 104.6374 111.675 109.3684 109.4936 109.3883 110.0882 106.6976 123.6091 116.5544 119.832 124.0653 116.7739 119.1413 122.6023 111.5764 125.7463 122.6396 109.3868 127.9623 105.0223 110.431 108.7888 111.409 111.282 109.7911 110.1758 110.457 104.8675 109.1176 110.9984 111.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 12 12 18 18 6 6 9 9 18 18 5 5 19 19 20 20 7 7 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 13 13 13 12 12 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 3 5 23 24 25 4 7 26 27 28 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 9 12 18 9 12 18 9 12 18 10 21 10 21 10 21 2 4 2 4 2 4 9 22 9 22 9 22 8 22 8 -5.3274 177.655 167.2441 47.0269 -73.5299 3.4056 -177.7295 61.5212 -59.1076 -178.9712 57.876 -60.6947 -178.0445 -67.0513 174.3781 57.0282 176.5852 58.0146 -59.3353 -46.1356 -167.3586 76.0569 81.2549 -39.9681 -156.5526 -164.1248 74.6521 -41.9323 -33.1673 149.9285 -158.4513 24.6445 84.6185 -92.2856 -36.9775 90.0418 -156.1485 81.2601 -151.7207 -37.911 -161.7501 -34.7308 79.0789 6.1698 -173.0615 -120.8976 59.8711 123.8399 -55.3914 70.8677 -110.3447 -161.9296 16.858 -44.045 134.7426 16.6259 -161.7484 137.8374 -40.5369 -105.2245 76.4012 4.1255 -177.5363 -176.6671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.825686 0.000000 2.261869 5.281361 0.000000 3.080853 2.259153 3.742362 0.000000 2.369319 4.308186 2.462184 3.796390 0.000000 2.725563 3.105087 3.650667 3.361925 1.536479 0.000000 3.428406 2.336550 4.085168 2.493696 2.585304 1.541556 0.000000 3.690959 5.159999 2.865058 4.374940 1.539533 2.541399 2.997523 0.000000 4.156418 3.579783 3.972527 2.939494 2.886814 2.553625 1.502643 2.499700 0.000000 4.258960 4.717425 3.471313 3.800347 2.531829 2.885289 2.501496 1.497612 1.335344 0.000000 1.379444 4.382464 1.206425 3.281691 1.521943 2.545414 3.212712 2.498856 3.471007 3.203016 0.000000 3.119127 1.383924 4.106651 1.204816 3.380261 2.514175 1.523804 4.050036 2.472674 3.522495 3.339278 0.000000 1.454318 4.377639 2.690245 3.267766 3.725355 4.082986 4.483456 4.869823 5.107868 5.268610 2.410155 3.739076 0.000000 4.380169 1.450628 5.969192 2.687637 5.440560 4.390890 3.707456 6.380515 4.818785 5.938251 5.190051 2.419444 4.486427 0.000000 2.757279 5.086804 2.991602 4.796291 1.123336 2.168031 3.525881 2.180194 3.932304 3.468192 2.126532 4.335321 4.130024 6.185288 0.000000 3.713955 3.755205 4.548122 4.365558 2.159635 1.109461 2.163414 2.843906 3.033303 3.268267 3.475213 3.395040 5.116975 5.114728 2.411485 0.000000 2.343153 2.788021 3.933632 3.397379 2.179598 1.112229 2.187013 3.501752 3.465065 3.914897 2.738586 2.567070 3.630602 3.879320 2.530482 1.773773 0.000000 4.381642 2.358038 5.199135 3.270662 3.474580 2.165493 1.127854 3.806925 2.140152 3.232614 4.280869 2.148563 5.443851 3.789915 4.264299 2.297516 2.672421 0.000000 3.948339 5.989780 2.491396 4.871788 2.180099 3.490165 3.948811 1.114807 3.314138 2.145110 2.594257 4.786559 4.935211 7.098072 2.607686 3.882751 4.324290 4.846172 0.000000 4.524657 5.781266 3.866020 5.312487 2.178659 2.935496 3.543338 1.110320 3.104437 2.137627 3.429495 4.816929 5.805883 7.096336 2.394763 2.804318 3.927847 4.103366 1.777131 0.000000 5.001481 3.780964 4.779816 3.113429 3.963036 3.525455 2.194424 3.497445 1.090095 2.122321 4.397928 2.784540 5.783174 4.893301 5.020353 3.960406 4.340485 2.501948 4.205853 4.054883 0.000000 5.171181 5.644612 4.006130 4.534108 3.489354 3.973736 3.499211 2.192579 2.119621 1.091381 4.015326 4.414814 6.059856 6.810601 4.343609 4.290201 5.003963 4.137998 2.424765 2.647083 2.477956 0.000000 2.007600 4.555565 3.683668 3.910818 4.370036 4.523381 5.042317 5.677793 5.887197 6.143971 3.244209 4.234661 1.092841 4.470621 4.606369 5.476380 3.824883 5.878946 5.824819 6.526697 6.568783 7.005563 0.000000 2.106819 5.392484 2.414899 4.032284 4.060628 4.755406 5.222446 5.033617 5.621717 5.550747 2.591877 4.610547 1.095251 5.533072 4.366060 5.761908 4.443888 6.255833 4.853074 5.984889 6.317792 6.216747 1.815492 0.000000 2.066384 3.920702 2.992499 2.490561 4.075331 4.241454 4.249021 5.046250 4.786318 5.126200 2.809133 3.230582 1.098634 3.878691 4.715760 5.335684 3.886521 5.191703 5.168621 6.056927 5.282928 5.860216 1.820920 1.807103 0.000000 3.875628 2.075563 5.682295 2.917102 5.348029 4.458240 4.110514 6.471034 5.284236 6.251884 4.907578 2.816610 3.796510 1.093790 5.974639 5.256696 3.748594 4.375947 7.100197 7.225404 5.529084 7.170206 3.585759 4.862787 3.313240 0.000000 4.783737 2.100622 6.056590 2.478224 5.856458 4.956986 4.042467 6.626662 4.869586 6.003553 5.458739 2.614958 4.694049 1.095524 6.716604 5.760995 4.610307 4.217184 7.259921 7.430584 4.755865 6.753316 4.828766 5.649688 3.871884 1.802445 0.000000 5.293066 2.003791 6.976408 3.706256 6.212229 4.997861 4.323731 7.153602 5.502858 6.690851 6.125192 3.255755 5.475849 1.094709 6.894009 5.548001 4.447897 4.132437 7.954243 7.767442 5.513473 7.573200 5.346827 6.544783 4.935487 1.813386 1.814838 0.000000 0.9231470 0.6482166 0.4670855 -10.01735 -9.94644 -9.93522 -9.92178 -9.92141 -9.90557 -9.89872 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0.98840 0.99652 1.02200 1.05137 1.06693 1.09349 1.11325 1.11580 1.12114 1.13022 1.13746 1.16196 1.17223 1.18164 1.26378 1.28535 1.36689 1.42654 1.52320 1.66117 1.69255 1.73048 1.82769 22.36828 22.45364 22.48041 22.51406 22.53410 22.59106 22.63516 22.67088 22.67578 22.74402 41.51185 41.51581 41.55944 41.59883 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 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2.800574 4.171300 4.515175 4.424864 5.083517 4.851960 5.162658 2.809649 3.457128 1.102860 3.964645 4.788627 5.617237 4.335636 5.374439 5.108331 6.113591 5.336200 5.858343 1.818190 1.804064 0.000000 3.412876 2.129667 5.361033 2.757823 5.184599 4.508588 4.127616 6.341104 5.234862 6.158858 4.570400 2.742463 3.332803 1.103363 5.794123 5.446412 3.898752 4.503972 6.869469 7.152070 5.539321 7.055811 2.931591 4.417404 3.127453 0.000000 4.707272 2.133013 6.326044 2.687602 5.965380 5.054584 4.147088 6.838379 5.091559 6.265956 5.576750 2.729183 4.781690 1.103124 6.757627 5.863504 4.688416 4.231121 7.473663 7.618153 5.050940 7.043409 4.608680 5.860723 4.288162 1.797650 0.000000 4.710982 2.057780 6.763665 3.799880 5.993675 4.900974 4.452665 7.132855 5.758956 6.862736 5.791153 3.321273 4.980851 1.099136 6.544941 5.577796 4.203477 4.377351 7.864250 7.762231 5.974532 7.800181 4.517455 6.069268 4.880557 1.815121 1.816858 0.000000 0.9120541 0.6402157 0.4673269 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= 166 166 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6014 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.03D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.161473768604 -689.093536156834 0.067937611770 -689.355723611207 -0.262187454372 -689.344353745387 0.011369865820 -689.438225833182 -0.093872087795 -689.469897199317 -0.031671366135 -689.470224519040 -0.000327319723 -689.470252728182 -0.000028209143 -689.470258042148 -0.000005313966 -689.470266363834 -0.000008321686 -689.470266285388 0.000000078446 -689.470266850076 -0.000000564688 -689.470266984091 -0.000000134014 -689.470267028656 -0.000000044566 -689.470267029754 -0.000000001098 -689.470267029866 -0.000000000112 -689.470267029901 -0.000000000034 -689.470267029889 0.000000000012 -689.470267030 18 6.869955996123e+02 -3.555293420167e+03 1.207816089800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73051072e-01 1.40678357e-01 -9.85112807e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009423601 0.003049677 -0.013605496 0.001710392 0.008867160 -0.017406554 -0.036761935 -0.011228083 0.056302440 -0.008406394 -0.030444145 0.063781293 -0.010149019 -0.000108091 -0.003482124 0.002590032 -0.004488762 -0.018750768 0.002774097 0.010177971 -0.000648739 -0.013849203 -0.006913831 -0.004053914 0.013127894 0.006054424 -0.000051349 -0.017734809 -0.000017243 0.004831742 0.022769350 0.011194656 -0.047512215 0.004585102 0.031804032 -0.055423055 0.004392063 -0.003989810 -0.000037936 0.005606916 0.001558758 -0.002447262 0.004605678 0.003308123 0.005988639 -0.001187201 0.000070375 0.002512832 -0.003959543 0.004760802 0.001531185 -0.001396524 -0.011323687 0.007576699 0.003780428 0.002295028 -0.003135897 -0.000490767 -0.000540907 -0.000205730 -0.000621158 0.004089804 0.004551062 0.000344353 0.004299156 0.003934719 0.005003876 -0.005676348 0.002233105 -0.001750070 -0.003456450 0.003274281 0.002570902 -0.001989578 0.003874371 0.003800721 -0.007275668 0.001152564 0.002803283 -0.001202118 0.004764263 0.006417934 -0.002875245 0.000451843 0.063781293 0.015251579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.484175256031 -689.484199320330 -0.000024064298 -689.484199109817 0.000000210513 -689.484199412036 -0.000000302219 -689.484199462274 -0.000000050238 -689.484199467202 -0.000000004928 -689.484199467466 -0.000000000264 -689.484199467485 -0.000000000020 -689.484199467486 -0.000000000001 -689.484199467 9 6.862224628115e+02 -3.536505434972e+03 1.198956577228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -18.804911 -18.804527 -18.758742 -18.755785 -10.025563 -10.023380 -9.951023 -9.944453 -9.925784 -9.925570 -9.908608 -9.901596 -9.901314 -9.899840 -1.006124 -1.003404 -0.928126 -0.925975 -0.773104 -0.708844 -0.689032 -0.653324 -0.650672 -0.580718 -0.572805 -0.516925 -0.499369 -0.469088 -0.457498 -0.445409 -0.431096 -0.416873 -0.415181 -0.404569 -0.403640 -0.387074 -0.378635 -0.376260 -0.361497 -0.357130 -0.347595 -0.333486 -0.331258 -0.325478 -0.304675 -0.299359 -0.287806 -0.274804 -0.255780 -0.253207 -0.226878 -0.222932 -0.214358 -0.047263 -0.041186 -0.016192 0.037517 0.049793 0.075159 0.096471 0.108776 0.111682 0.120837 0.126100 0.133065 0.146154 0.151037 0.154813 0.159988 0.164405 0.167982 0.170822 0.181581 0.187108 0.196190 0.198015 0.209754 0.217874 0.221589 0.224397 0.239583 0.248902 0.255043 0.262673 0.271631 0.276625 0.299866 0.307683 0.317800 0.320891 0.333465 0.346231 0.358009 0.364990 0.372136 0.388076 0.395378 0.400476 0.412705 0.428613 0.437826 0.456029 0.462734 0.471664 0.489170 0.504867 0.516715 0.527187 0.540883 0.553493 0.575121 0.584624 0.609415 0.630322 0.673983 0.695267 0.708989 0.729332 0.779945 0.791532 0.797888 0.809603 0.830663 0.852016 0.863744 0.889456 0.902586 0.910863 0.948396 0.961319 0.972479 0.976150 0.993124 1.014258 1.059153 1.074614 1.086383 1.108344 1.119509 1.124691 1.130092 1.138522 1.145203 1.181688 1.192796 1.262740 1.284571 1.358470 1.419275 1.515692 1.663542 1.708287 1.738791 1.795695 22.360998 22.439702 22.472418 22.508214 22.520909 22.588029 22.633633 22.661046 22.669654 22.724763 41.506978 41.521561 41.555762 41.584971 29.115817 29.115996 29.116523 29.116843 15.956991 15.956983 15.958352 15.958297 15.956546 15.957260 15.957452 15.957277 15.956110 15.956550 2.476425 2.502917 2.823459 2.826214 1.396512 1.540818 1.550508 1.612656 1.639568 1.540433 1.508640 1.646698 1.817183 1.443653 1.080458 1.385852 1.240670 1.308073 1.541055 1.698859 1.977756 1.408093 1.271806 1.655897 1.291081 1.380378 1.234622 1.467037 1.497930 1.471600 2.155684 2.097974 1.479484 1.462159 2.290941 2.321360 2.358633 2.190225 1.480923 2.252756 2.239453 1.456964 1.826015 2.065620 1.277627 1.260383 1.297889 1.322006 1.207291 1.238809 1.475951 1.856592 1.096028 1.631970 1.439543 1.194997 1.417848 1.372237 1.538629 1.360732 1.435167 1.360554 1.492054 1.470533 1.835464 1.564799 1.658322 1.611792 1.173311 1.729372 1.886136 1.366482 1.469079 2.057434 1.796846 1.794061 1.734969 1.609128 1.822909 1.904584 1.705324 1.958194 1.806277 2.017337 2.026932 1.962879 2.094257 2.050779 2.115050 2.239672 2.029149 2.079936 2.916844 2.073287 2.120588 2.334490 2.227587 2.087117 2.184291 2.729611 2.429046 2.359487 2.487805 2.102951 2.497479 2.686622 2.559188 2.708556 2.731427 2.870836 2.754276 2.890483 2.989674 2.696114 2.930237 2.779389 2.954698 2.987376 2.903662 2.850701 2.666757 2.712280 2.821587 2.711837 2.726673 2.863713 2.737972 2.762650 2.680402 2.798651 2.771634 2.872391 2.973926 2.817890 3.100455 3.058270 5.040694 5.168525 5.408003 5.435593 57.409140 57.402080 57.396631 57.391534 57.390604 57.405891 57.408855 57.388619 57.390709 57.382958 105.850345 105.846262 105.841450 105.837851 6.862224628115D+02 PT2917.300S 2018-04-21T17:35:06.000+02:00 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.281201 -0.264120 -0.198152 -0.210142 -0.210032 -0.470640 -0.217596 -0.474590 -0.222316 -0.184315 0.221050 0.233416 -0.525467 -0.515480 0.250678 0.222900 0.255688 0.241380 0.244557 0.221271 0.227303 0.213370 0.221602 0.246216 0.265080 0.232502 0.242773 0.234264 0.00000 -10.02338 -9.95102 -9.94445 -9.92578 -9.92557 -9.90861 -9.90160 -9.90131 -9.89984 -1.00612 -1.00340 -0.92813 -0.92597 -0.77310 -0.70884 -0.68903 -0.65332 -0.65067 -0.58072 -0.57280 -0.51692 -0.49937 -0.46909 -0.45750 -0.44541 -0.43110 -0.41687 -0.41518 -0.40457 -0.40364 -0.38707 -0.37864 -0.37626 -0.36150 -0.35713 -0.34759 -0.33349 -0.33126 -0.32548 -0.30467 -0.29936 -0.28781 -0.27480 -0.25578 -0.25321 -0.22688 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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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 1.13240 0.85928 0.95013 0.89959 1.09491 1.13450 1.18504 0.27923 0.34116 0.40728 1.13241 0.85926 0.95176 0.89504 1.01429 1.20814 1.19076 0.20105 0.42004 0.39920 1.13253 0.85915 0.97690 0.85259 1.17179 1.14996 1.05589 0.37306 0.38689 0.27465 1.13252 0.85913 0.97499 0.86164 1.26618 1.05522 1.05692 0.43748 0.36359 0.23250 1.17430 0.81406 0.72272 0.62287 0.88552 0.85962 0.88734 0.05951 0.07517 0.10282 1.17429 0.81418 0.72261 0.66145 0.88746 0.89284 0.87608 0.12344 0.14867 0.15749 1.17427 0.81403 0.72363 0.64393 0.87033 0.88997 0.88831 0.07108 0.09542 0.03722 1.17425 0.81423 0.72273 0.67026 0.89296 0.88164 0.90538 0.16261 0.12198 0.12620 1.17442 0.81414 0.74833 0.51230 0.90944 0.84172 0.84036 0.01646 0.20835 0.14018 1.17446 0.81417 0.75316 0.52126 0.92409 0.81990 0.83373 0.04857 0.14485 0.14718 1.17468 0.81389 0.80703 0.26796 0.77211 0.81652 0.83156 0.07282 0.12011 0.08931 1.17471 0.81386 0.80888 0.26551 0.83073 0.75344 0.82893 0.05704 0.14661 0.06398 1.17437 0.81431 0.75064 0.68067 0.93080 0.83375 0.86549 0.18066 0.14014 0.14250 1.17436 0.81430 0.75027 0.67707 0.77350 0.90147 0.95513 0.11556 0.16408 0.18604 0.51006 0.24153 0.51404 0.27139 0.51052 0.23508 0.50765 0.25870 0.50728 0.24048 0.51009 0.27072 0.51489 0.26494 0.51530 0.27818 0.51401 0.26530 0.50860 0.24495 0.50788 0.22874 0.51139 0.25005 0.50968 0.24788 0.51330 0.25353 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.283532 -0.271946 -0.233402 -0.240180 -0.203933 -0.458525 -0.208195 -0.472256 -0.205696 -0.181367 0.234001 0.256317 -0.513326 -0.511795 0.248414 0.214570 0.254402 0.233645 0.252242 0.219190 0.220170 0.206521 0.220682 0.246447 0.263380 0.238566 0.242438 0.233167 0.00000 6.58039349e-01 -8.13371519e-04 -1.05963391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6726 -0.0021 -2.6933 3.1704 -73.3953 -76.6611 -86.9399 -7.3443 3.8366 1.3090 5.6034 2.3377 -7.9411 -7.3443 3.8366 1.3090 40.6847 0.5084 -3.3059 16.6005 7.6691 -7.6146 -6.2189 10.3836 9.9431 -9.0582 -1564.7283 -1094.6590 -444.5143 -11.1797 4.5182 23.5872 50.2853 7.8382 53.9707 -499.7755 -374.1434 -261.2352 48.1707 12.7640 -2.1299 0 -689.4841995 5.966E-9 1.776E-5 4.16601,1.7380141,-5.9040242,-5.4603357,2.8524192,0.9731955 C01 [X(C10H14O4)] 0.6580393 -0.0008134 -1.0596339 @ 0.000054877 0.000013899 -0.000012477 0.000029467 0.000007514 -0.000025527 -0.000020188 -0.000009093 0.000013613 -0.000008384 -0.000001769 0.000000745 0.000010880 0.000038252 -0.000039549 0.000017270 0.000015703 -0.000001919 -0.000047970 -0.000014663 -0.000048187 0.000005841 0.000010900 -0.000014552 0.000013120 -0.000004114 0.000022267 -0.000006475 -0.000008225 -0.000004619 -0.000013609 -0.000034407 -0.000000227 0.000029398 -0.000020147 0.000048440 -0.000009351 -0.000004716 -0.000001474 -0.000042319 0.000014873 -0.000000928 0.000000902 0.000009660 0.000007071 0.000004673 0.000000720 0.000002502 -0.000001034 0.000003234 0.000004670 0.000003700 0.000002930 0.000028156 0.000004869 -0.000017062 -0.000005636 -0.000018578 0.000002994 0.000012937 -0.000005936 0.000001728 0.000010390 -0.000021844 0.000007168 -0.000011707 0.000004835 -0.000007383 -0.000007811 -0.000007715 -0.000009152 -0.000009292 0.000003426 0.000001251 -0.000006369 0.000005414 -0.000009554 0.000011031 0.000008068 0.000005174 0.000019626 0.000006664 0.000004286 0.000008827 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000297199 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28739.inp" -scrdir="/scratch/" chk=000297199-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297199 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 16 16 16 16 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 15.9949146 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 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 (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| 0.000311 0.000096 0.091332 0.032718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.020011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.8421431484 168 392 168 53 53 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 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.482930 0.000000 2.324284 5.229248 0.000000 3.130166 2.328375 3.980178 0.000000 2.426237 4.192856 2.482375 3.940386 0.000000 2.800499 3.046705 3.734868 3.523816 1.550450 0.000000 3.361110 2.397605 4.143424 2.505499 2.597687 1.563171 0.000000 3.737585 5.170971 2.876188 4.510241 1.548047 2.548521 3.048591 0.000000 4.089484 3.723306 4.011066 2.922270 2.890040 2.558910 1.517889 2.539874 0.000000 4.252827 4.823269 3.512557 3.869890 2.536492 2.882878 2.535016 1.517320 1.357136 0.000000 1.397805 4.212194 1.250769 3.438624 1.534625 2.593298 3.206155 2.525121 3.461027 3.222331 0.000000 2.995762 1.402279 4.210347 1.250407 3.406669 2.568611 1.534220 4.131871 2.529685 3.610434 3.344771 0.000000 1.484014 4.195728 2.728056 3.444931 3.796898 4.235799 4.525360 4.927842 5.121476 5.311756 2.437783 3.762344 0.000000 3.998628 1.480333 5.884945 2.734980 5.334884 4.383278 3.775510 6.389942 4.952130 6.041541 5.000724 2.441514 4.215513 0.000000 2.836234 4.905445 2.965366 4.930327 1.110450 2.162733 3.531539 2.176189 3.934193 3.467786 2.115777 4.333521 4.186513 6.008130 0.000000 3.835395 3.780296 4.582873 4.487789 2.154287 1.106554 2.172987 2.754971 2.960552 3.148481 3.509593 3.450241 5.298447 5.195471 2.438838 0.000000 2.521296 2.648934 4.092470 3.655060 2.202042 1.101798 2.197064 3.514183 3.482378 3.931130 2.847879 2.643854 3.908981 3.839032 2.505830 1.782577 0.000000 4.300313 2.461594 5.240303 3.207798 3.481126 2.157723 1.109484 3.855472 2.151809 3.258132 4.260275 2.108335 5.469332 3.900671 4.274916 2.318619 2.618462 0.000000 3.986976 5.962095 2.467281 4.993559 2.180155 3.493539 3.974710 1.105309 3.328927 2.153476 2.610093 4.846390 4.956804 7.056087 2.602694 3.800467 4.347491 4.870543 0.000000 4.583231 5.800571 3.862681 5.442513 2.184952 2.923463 3.608807 1.109583 3.167550 2.165628 3.451108 4.899326 5.868530 7.118973 2.396184 2.692651 3.891141 4.181097 1.776974 0.000000 4.922708 4.046420 4.811225 3.041754 3.972472 3.555573 2.235516 3.529016 1.097381 2.127861 4.386109 2.872887 5.786232 5.142865 5.028686 3.913855 4.390622 2.551068 4.205427 4.115454 0.000000 5.181861 5.773215 4.072277 4.575677 3.519251 3.977296 3.522032 2.238117 2.121092 1.098091 4.063065 4.499467 6.107322 6.935239 4.374537 4.163144 5.029203 4.148740 2.480669 2.700644 2.437940 0.000000 2.063347 4.175713 3.772251 3.917888 4.484498 4.670620 5.011557 5.771623 5.841292 6.170034 3.309763 4.107693 1.099623 3.930933 4.756284 5.698813 4.095808 5.824384 5.903396 6.640835 6.490152 7.034809 0.000000 2.135292 5.253066 2.517958 4.351058 4.107730 4.872262 5.310043 5.113398 5.726741 5.675855 2.643225 4.720044 1.102313 5.317361 4.339747 5.878865 4.637903 6.314919 4.914459 6.038289 6.435952 6.376882 1.819114 0.000000 2.114916 4.065003 2.914700 2.800573 4.171301 4.515175 4.424864 5.083517 4.851961 5.162659 2.809650 3.457129 1.102860 3.964645 4.788628 5.617237 4.335636 5.374439 5.108331 6.113591 5.336200 5.858343 1.818190 1.804064 0.000000 3.412876 2.129667 5.361034 2.757823 5.184600 4.508588 4.127616 6.341104 5.234862 6.158858 4.570400 2.742464 3.332803 1.103363 5.794123 5.446412 3.898753 4.503972 6.869469 7.152070 5.539321 7.055811 2.931591 4.417404 3.127453 0.000000 4.707272 2.133013 6.326044 2.687602 5.965381 5.054585 4.147088 6.838379 5.091559 6.265956 5.576751 2.729184 4.781690 1.103125 6.757627 5.863504 4.688416 4.231122 7.473663 7.618153 5.050940 7.043409 4.608680 5.860723 4.288162 1.797650 0.000000 4.710982 2.057780 6.763666 3.799880 5.993675 4.900974 4.452665 7.132854 5.758956 6.862735 5.791154 3.321273 4.980851 1.099135 6.544941 5.577796 4.203476 4.377351 7.864250 7.762231 5.974532 7.800181 4.517455 6.069268 4.880557 1.815121 1.816858 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,9,8,6,7,5,12,11,4,3,2,1/CRV:3.3,4.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s1s3s5;s2s4s7;s1;s2;s5;s6;s6;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9120539 0.6402157 0.4673268 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= 6328 NPrTT= 32214 LenC2= 6014 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.03D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.172652682897 -689.015941430960 0.156711251937 -689.353240258086 -0.337298827126 -689.336924776194 0.016315481892 -689.440012481432 -0.103087705238 -689.483465994609 -0.043453513177 -689.484225230465 -0.000759235856 -689.484321148374 -0.000095917909 -689.484341142295 -0.000019993922 -689.484343747255 -0.000002604960 -689.484236058868 0.000107688387 -689.484236515865 -0.000000456997 -689.484236336950 0.000000178915 -689.484236758936 -0.000000421986 -689.484236784134 -0.000000025198 -689.484236785856 -0.000000001722 -689.484236785921 -0.000000000066 -689.484236785928 -0.000000000007 -689.484236785941 -0.000000000013 -689.484236786 19 6.862221673468e+02 -3.536504687437e+03 1.198956140156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 1.79D+02 6.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 7.23D+01 2.04D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 1.47D-01 3.61D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 5.14D-05 5.84D-04. 52 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 5.13D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 4.40D-13 4.77D-08. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 2.66D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.924 3.628 103.173 4.399 -2.380 96.978 231.771 -9.878 159.444 21.342 -18.802 190.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.700S 2018-04-21T17:40:49.000+02:00 -18.80490 -18.80453 -18.75876 -18.75578 -10.02556 -10.02339 -9.95103 -9.94446 -9.92580 -9.92556 -9.90862 -9.90160 -9.90134 -9.89987 -1.00613 -1.00341 -0.92813 -0.92597 -0.77311 -0.70885 -0.68904 -0.65333 -0.65068 -0.58072 -0.57281 -0.51693 -0.49937 -0.46910 -0.45750 -0.44541 -0.43110 -0.41687 -0.41519 -0.40457 -0.40364 -0.38708 -0.37864 -0.37626 -0.36150 -0.35713 -0.34759 -0.33349 -0.33126 -0.32548 -0.30468 -0.29936 -0.28781 -0.27481 -0.25578 -0.25321 -0.22689 -0.22293 -0.21437 -0.04727 -0.04118 -0.01621 0.03752 0.04979 0.07518 0.09646 0.10877 0.11167 0.12083 0.12608 0.13305 0.14615 0.15102 0.15481 0.15999 0.16439 0.16799 0.17082 0.18156 0.18710 0.19619 0.19800 0.20976 0.21786 0.22159 0.22439 0.23959 0.24890 0.25503 0.26267 0.27161 0.27662 0.29976 0.30766 0.31775 0.32089 0.33342 0.34621 0.35802 0.36490 0.37211 0.38805 0.39537 0.40050 0.41269 0.42860 0.43787 0.45602 0.46275 0.47164 0.48920 0.50488 0.51672 0.52718 0.54094 0.55351 0.57512 0.58461 0.60942 0.63032 0.67396 0.69524 0.70898 0.72931 0.78000 0.79158 0.79786 0.80961 0.83064 0.85201 0.86375 0.88947 0.90260 0.91089 0.94835 0.96134 0.97247 0.97616 0.99313 1.01427 1.05916 1.07463 1.08638 1.10834 1.11951 1.12467 1.13009 1.13852 1.14520 1.18168 1.19279 1.26274 1.28457 1.35848 1.41927 1.51569 1.66359 1.70831 1.73881 1.79567 22.36099 22.43970 22.47240 22.50820 22.52090 22.58802 22.63363 22.66104 22.66965 22.72475 41.50698 41.52157 41.55576 41.58497 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.283535 -0.272077 -0.233346 -0.240315 -0.203330 -0.458989 -0.208311 -0.472287 -0.205578 -0.181549 0.233663 0.256868 -0.513338 -0.511856 0.248336 0.214661 0.254436 0.233679 0.252259 0.219199 0.220138 0.206576 0.220708 0.246474 0.263385 0.238513 0.242430 0.233187 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 O O O O C C C C C C C C C C -0.283535 -0.272077 -0.233346 -0.240315 0.045006 0.010108 0.025368 -0.000829 0.014560 0.025027 0.233663 0.256868 0.217229 0.202274 0.00000 6.60340034e-01 -2.17786123e-01 1.03594958e+00 1.37923687e+02 3.62810563e+00 1.03173474e+02 4.39901165e+00 -2.38012280e+00 9.69777359e+01 -12.1086 -5.0608 -0.0006 -0.0002 0.0003 12.2317 34.3604 49.0328 69.9424 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 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