Gaussian 09 GINC-KIMIK2024 CBGUSER 000222562 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31273.inp" -scrdir="/scratch/" chk=000222562.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222562 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 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 9 26 3 4 5 6 13 14 7 8 9 15 16 17 18 10 19 11 20 21 22 12 23 12 24 25 1.4465 0.9743 1.5073 1.4846 1.3391 1.5283 1.1081 1.1108 1.4031 1.4033 1.4946 1.0963 1.0958 1.0953 1.0978 1.3975 1.0885 1.3972 1.0881 1.1068 1.1067 1.3986 1.0887 1.3988 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 6 6 13 2 2 7 2 2 9 3 3 3 16 16 17 4 4 10 4 4 11 1 1 1 5 5 21 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 26 4 5 5 6 13 14 13 14 14 7 8 8 9 15 15 16 17 18 17 18 18 10 19 19 11 20 20 5 21 22 21 22 22 12 23 23 12 24 24 11 25 25 110.0139 115.2059 124.3188 120.4706 110.9758 110.7112 109.9668 110.152 109.5946 105.2868 119.9808 120.1365 119.8816 124.6997 121.9368 113.3634 111.6797 111.2684 111.0958 107.8488 107.1863 107.5558 119.9127 119.8186 120.2686 119.8966 119.938 120.1641 104.8594 108.5542 108.6799 112.1895 112.3035 110.0151 120.1956 119.8384 119.9659 120.2113 119.8457 119.9429 119.9019 120.0561 120.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 8 8 2 2 7 7 2 2 2 15 15 15 4 4 19 19 4 4 20 20 7 7 23 23 8 8 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 21 22 6 13 14 6 13 14 7 8 7 8 9 15 9 15 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 21 22 1 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 178.4758 -61.4438 58.1989 88.9047 -148.452 -32.5229 -90.3094 32.3339 148.263 -104.431 75.1877 74.8159 -105.5654 -0.3394 179.7419 -179.5144 0.5669 59.59 -179.8337 -60.0255 -63.3765 57.1998 177.008 -178.7643 -58.188 61.6202 179.4605 -0.6754 -0.1592 179.7049 -179.5986 0.8318 0.0205 -179.5492 179.9739 62.3439 -62.1868 -0.1012 -117.7313 117.7381 0.133 -179.9893 -179.7305 0.1473 0.1451 -179.7769 179.7137 -0.2082 0.0322 179.9143 -179.8454 0.0367 -0.1717 179.9461 179.7502 -0.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4769 LenP2D= 16502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.02D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00244 0.00391 0.00416 0.00842 0.01703 0.01837 0.01929 0.02075 0.02077 0.02105 0.02113 0.02116 0.02117 0.02127 0.02179 0.03075 0.04186 0.05238 0.05546 0.05590 0.06709 0.07783 0.09359 0.11237 0.13001 0.13868 0.15601 0.15963 0.15988 0.15996 0.16001 0.16015 0.16035 0.16071 0.16114 0.17788 0.21923 0.22012 0.22206 0.22467 0.23684 0.24895 0.26820 0.28472 0.30007 0.31866 0.32347 0.32650 0.32880 0.33087 0.33821 0.34054 0.34152 0.34208 0.34594 0.34811 0.34970 0.35002 0.35057 0.35327 0.37408 0.39360 0.41804 0.42220 0.45457 0.45901 0.46049 0.47457 0.48287 0.54388 0.60813 RFO step: Lambda=-8.18275406D-08. 1 2 0.00085513 0.00000098 0.00000090 0.00000024 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 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 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 2.80224 1.87295 2.88514 2.83481 2.58553 2.93175 2.08663 2.09460 2.69271 2.68971 2.84393 2.07597 2.08758 2.08921 2.08671 2.66524 2.07062 2.66844 2.07072 2.09370 2.10528 2.67380 2.07121 2.67106 2.07127 2.07060 1.90193 2.04675 2.14931 2.08711 1.96866 1.92761 1.91488 1.90766 1.90004 1.84041 2.10933 2.12028 2.05355 2.23743 2.08090 1.96452 1.93156 1.93354 1.94012 1.88943 1.88056 1.88673 2.11566 2.08032 2.08677 2.11557 2.09173 2.07569 1.85434 1.92902 1.91405 1.95871 1.91704 1.89052 2.10039 2.08843 2.09427 2.10036 2.08826 2.09456 2.08060 2.10130 2.10124 2.93894 -1.21509 0.86803 1.13632 -3.00646 -0.98503 -1.99966 0.14074 2.16218 -2.55391 0.57857 0.58228 -2.56843 0.01786 -3.09387 -3.11800 0.05346 1.06013 -3.12714 -1.02896 -1.09139 1.00452 3.10270 -3.09332 -0.99741 1.10078 -3.12780 0.04548 0.02256 -3.08733 3.12732 0.00765 -0.02311 3.14041 2.37543 0.26529 -1.83881 -0.79438 -2.90453 1.27456 -0.00859 -3.13516 3.10119 -0.02538 0.00970 -3.12999 3.12956 -0.01013 -0.00555 -3.13704 3.12097 -0.01052 0.00501 3.13650 -3.13849 -0.00700 -0.00008 0.00002 0.00004 -0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00006 0.00006 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 -0.00010 0.00002 0.00007 -0.00016 0.00011 0.00013 -0.00008 -0.00005 0.00004 0.00006 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00006 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00023 0.00016 -0.00014 -0.00002 -0.00001 -0.00006 -0.00002 0.00012 -0.00014 0.00011 -0.00010 0.00014 -0.00004 -0.00010 0.00011 -0.00003 -0.00004 0.00000 -0.00020 0.00007 0.00011 0.00008 0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00001 0.00009 -0.00005 0.00020 -0.00006 -0.00001 -0.00016 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00227 -0.00231 -0.00241 0.00044 0.00055 0.00064 0.00090 0.00100 0.00109 0.00059 0.00065 0.00015 0.00021 -0.00057 0.00028 -0.00011 0.00075 0.00010 0.00016 0.00012 0.00009 0.00015 0.00011 -0.00003 0.00003 -0.00001 0.00006 0.00013 -0.00001 0.00007 0.00008 0.00007 0.00014 0.00013 0.00213 0.00217 0.00241 0.00133 0.00136 0.00161 -0.00010 -0.00007 -0.00018 -0.00015 -0.00017 -0.00012 -0.00016 -0.00011 0.00007 0.00012 0.00004 0.00009 0.00006 0.00001 0.00001 -0.00004 -0.00016 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00009 0.00005 0.00003 0.00004 -0.00004 0.00008 -0.00004 0.00012 -0.00005 -0.00005 0.00008 -0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00019 0.00004 0.00011 -0.00002 -0.00034 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00132 -0.00120 -0.00109 -0.00025 -0.00021 -0.00023 -0.00010 -0.00006 -0.00008 0.00054 0.00034 0.00040 0.00020 0.00048 -0.00037 0.00063 -0.00021 0.00053 0.00052 0.00049 0.00053 0.00053 0.00049 0.00044 0.00043 0.00040 -0.00004 -0.00010 0.00015 0.00009 0.00003 0.00015 -0.00016 -0.00004 -0.00260 -0.00276 -0.00254 -0.00180 -0.00196 -0.00174 -0.00009 -0.00008 -0.00003 -0.00002 0.00012 0.00007 0.00001 -0.00004 0.00004 0.00006 0.00003 0.00004 -0.00006 -0.00007 -0.00001 -0.00002 -0.00026 0.00000 0.00010 -0.00016 0.00009 0.00015 -0.00008 -0.00005 0.00005 0.00007 0.00009 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00001 0.00000 0.00033 0.00016 -0.00011 -0.00005 -0.00001 -0.00008 -0.00011 0.00017 -0.00010 0.00015 -0.00014 0.00022 -0.00008 0.00002 0.00006 -0.00008 0.00004 -0.00004 -0.00016 0.00004 0.00008 0.00005 0.00005 -0.00010 0.00005 0.00002 -0.00002 -0.00001 0.00028 -0.00001 0.00030 -0.00008 -0.00035 -0.00014 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00001 0.00004 -0.00003 -0.00359 -0.00351 -0.00350 0.00019 0.00033 0.00040 0.00079 0.00094 0.00101 0.00113 0.00099 0.00054 0.00041 -0.00009 -0.00008 0.00052 0.00053 0.00063 0.00068 0.00061 0.00062 0.00067 0.00060 0.00041 0.00046 0.00039 0.00001 0.00003 0.00014 0.00016 0.00011 0.00022 -0.00002 0.00009 -0.00046 -0.00060 -0.00013 -0.00047 -0.00060 -0.00013 -0.00019 -0.00015 -0.00021 -0.00017 -0.00005 -0.00005 -0.00016 -0.00015 0.00011 0.00018 0.00007 0.00014 0.00000 -0.00006 0.00000 -0.00006 2.80198 1.87294 2.88524 2.83465 2.58562 2.93190 2.08655 2.09455 2.69276 2.68978 2.84402 2.07598 2.08756 2.08919 2.08668 2.66524 2.07062 2.66839 2.07071 2.09371 2.10533 2.67374 2.07120 2.67110 2.07126 2.07060 1.90227 2.04691 2.14920 2.08706 1.96865 1.92753 1.91477 1.90782 1.89994 1.84056 2.10919 2.12050 2.05346 2.23745 2.08097 1.96444 1.93160 1.93350 1.93996 1.88947 1.88064 1.88678 2.11571 2.08022 2.08682 2.11559 2.09171 2.07568 1.85462 1.92902 1.91436 1.95863 1.91669 1.89038 2.10039 2.08839 2.09430 2.10039 2.08828 2.09452 2.08058 2.10135 2.10121 2.93535 -1.21861 0.86453 1.13651 -3.00613 -0.98462 -1.99886 0.14168 2.16319 -2.55278 0.57956 0.58282 -2.56802 0.01777 -3.09395 -3.11747 0.05399 1.06076 -3.12646 -1.02835 -1.09077 1.00519 3.10331 -3.09291 -0.99695 1.10117 -3.12779 0.04551 0.02270 -3.08718 3.12743 0.00787 -0.02313 3.14050 2.37497 0.26469 -1.83894 -0.79485 -2.90513 1.27443 -0.00878 -3.13531 3.10098 -0.02555 0.00965 -3.13004 3.12941 -0.01028 -0.00544 -3.13686 3.12104 -0.01038 0.00502 3.13643 -3.13848 -0.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.003943 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241290e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 9 26 3 4 5 6 13 14 7 8 9 15 16 17 18 10 19 11 20 21 22 12 23 12 24 25 1.4829 0.9911 1.5268 1.5001 1.3682 1.5514 1.1042 1.1084 1.4249 1.4233 1.5049 1.0986 1.1047 1.1056 1.1042 1.4104 1.0957 1.4121 1.0958 1.1079 1.1141 1.4149 1.096 1.4135 1.0961 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 2 6 6 13 2 2 7 2 2 9 3 3 3 16 16 17 4 4 10 4 4 11 1 1 1 5 5 21 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 26 4 5 5 6 13 14 13 14 14 7 8 8 9 15 15 16 17 18 17 18 18 10 19 19 11 20 20 5 21 22 21 22 22 12 23 23 12 24 24 11 25 25 108.9728 117.2703 123.1464 119.5825 112.7959 110.444 109.7144 109.3007 108.8643 105.4476 120.8555 121.4829 117.6596 128.1952 119.227 112.5588 110.6701 110.7838 111.1605 108.2563 107.7481 108.1019 121.2183 119.1938 119.5632 121.2131 119.8472 118.928 106.2458 110.525 109.6672 112.2258 109.8384 108.319 120.3437 119.658 119.9927 120.3419 119.6483 120.0097 119.2094 120.3957 120.3923 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 8 8 2 2 7 7 2 2 2 15 15 15 4 4 19 19 4 4 20 20 7 7 23 23 8 8 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 9 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 21 22 6 13 14 6 13 14 7 8 7 8 9 15 9 15 16 17 18 16 17 18 16 17 18 10 19 10 19 11 20 11 20 1 21 22 1 21 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 168.3891 -69.6198 49.7346 65.1066 -172.2575 -56.4379 -114.5719 8.0641 123.8836 -146.3282 33.1496 33.3622 -147.1599 1.0233 -177.2655 -178.648 3.0631 60.7411 -179.1718 -58.9548 -62.5323 57.5548 177.7718 -177.2343 -57.1472 63.0698 -179.2099 2.6061 1.2928 -176.8912 179.1821 0.4382 -1.324 179.9322 136.1023 15.1998 -105.356 -45.5148 -166.4172 73.027 -0.4923 -179.6316 177.6851 -1.4542 0.5557 -179.3354 179.3108 -0.5803 -0.3182 -179.7389 178.8182 -0.6025 0.2872 179.7079 -179.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626408 0.000000 4.429464 1.507281 0.000000 4.752775 1.484579 2.526224 0.000000 2.331331 1.339065 2.518108 2.452189 0.000000 5.019074 2.501404 1.528344 3.314431 3.342024 0.000000 5.322551 2.500878 3.486899 1.403083 3.206410 3.741984 0.000000 5.643471 2.503030 3.240562 1.403307 3.432630 4.293270 2.428954 0.000000 1.446486 2.511119 3.039774 3.866710 1.494630 3.677661 4.605950 4.787234 0.000000 6.577096 3.783145 4.688185 2.424297 4.501452 4.938631 1.397486 2.799128 5.946856 0.000000 6.837239 3.784252 4.509113 2.424081 4.663808 5.368058 2.798775 1.397238 6.087050 2.421418 0.000000 7.245111 4.285146 5.107405 2.800593 5.100700 5.640200 2.423825 2.424050 6.580856 1.398555 1.398841 0.000000 4.153501 2.163626 1.108137 3.414637 2.721175 2.175028 4.478248 3.985139 2.726209 5.707658 5.331105 6.065089 0.000000 5.384762 2.156183 1.110767 2.621801 3.354809 2.169859 3.676468 2.887195 4.027192 4.641924 4.048659 4.796359 1.763751 0.000000 2.333438 2.132612 3.521045 2.694551 1.096287 4.290906 3.196794 3.595297 2.176081 4.336435 4.635565 4.945327 3.795346 4.250441 0.000000 4.452190 2.771488 2.184943 3.783404 3.185846 1.095798 4.056987 4.943872 3.229768 5.352899 6.051298 6.224765 2.555103 3.094943 4.090290 0.000000 5.829000 3.460197 2.179443 4.251838 4.306447 1.095304 4.725820 5.057216 4.442711 5.830453 6.102590 6.439336 2.509547 2.508457 5.309172 1.770937 0.000000 5.623105 2.766962 2.179198 3.089932 3.745583 1.097835 3.164259 4.105526 4.386127 4.210311 4.955800 5.001021 3.094137 2.529197 4.522118 1.765487 1.769277 0.000000 5.034477 2.707875 3.633542 2.161591 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1.088628 2.159180 5.993751 4.665076 5.485712 6.979297 6.877760 5.871312 4.975918 2.485764 7.513741 7.005052 4.307063 0.000000 8.266518 5.372971 6.161954 3.888420 6.165759 6.643273 3.409207 3.409237 7.651884 2.159464 2.159571 1.087827 7.125661 5.788048 5.946799 7.243621 7.401442 5.937029 4.309828 4.308407 8.084318 8.097552 2.487158 2.486819 0.000000 0.974252 4.431251 5.030438 5.650446 3.201323 5.539163 6.241547 6.527102 2.001527 7.521652 7.758227 8.198738 4.588642 6.009308 3.305341 4.887165 6.236430 6.244098 5.905234 6.430882 2.359366 2.341189 8.139036 8.524729 9.228009 0.000000 1.5317175 0.5072569 0.4554136 -9.89775 -9.89704 -9.89654 -9.89645 -9.89550 -9.88647 -9.88217 -0.93287 -0.78401 -0.74200 -0.67798 -0.67437 -0.67305 -0.60870 -0.55895 -0.54037 -0.53656 -0.48240 -0.47377 -0.43745 -0.41166 -0.40497 -0.39955 -0.39530 -0.38807 -0.37127 -0.35944 -0.35104 -0.33234 -0.32280 -0.31174 -0.29832 -0.29323 -0.28689 -0.26716 -0.22709 -0.22321 -0.21695 -0.19885 -0.03412 -0.02894 -0.00574 0.04244 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-0.46025 -0.08772 0.01013 -0.05310 0.07812 0.05603 0.12993 -0.24468 -0.32169 0.01437 0.05902 -0.11878 -0.15032 0.10659 -0.02069 0.01128 -0.21711 -0.04000 0.05681 0.00926 0.00898 -0.42352 0.48292 -1.65971 0.95720 -0.38171 0.32432 0.61573 0.35210 0.22299 0.10005 0.04313 -0.05839 0.00059 0.02778 0.00726 0.01987 -0.04410 -0.04454 -0.06241 -0.07114 0.18266 -0.28585 -0.27664 -0.56433 -0.30469 -0.00499 -0.00900 -0.03117 -0.01116 0.00321 0.00927 -0.00018 -0.01156 -0.00474 -0.00330 0.00217 0.02286 -0.00976 -0.03561 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|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 1.13232 0.85951 0.94379 0.90897 1.03817 1.10751 1.30644 0.26322 0.38586 0.52173 1.17435 0.81388 0.74987 0.41161 0.90943 0.88712 0.80688 -0.09273 -0.08578 0.12906 1.17424 0.81416 0.72155 0.68981 0.92666 0.86761 0.88876 0.19560 0.10651 0.14930 1.17435 0.81384 0.75690 0.43290 0.91663 0.77169 0.92164 -0.12274 0.19428 -0.16716 1.17440 0.81399 0.75190 0.52196 0.88323 0.91972 0.80970 0.03353 0.18752 0.24319 1.17423 0.81434 0.72740 0.67371 0.92782 0.89261 0.89765 0.23659 0.18059 0.17687 1.17438 0.81398 0.75391 0.53327 0.92926 0.77276 0.92368 0.09826 0.24920 0.15632 1.17436 0.81399 0.75254 0.53277 0.92112 0.77448 0.93242 0.06278 0.23801 0.20932 1.17437 0.81421 0.74692 0.62018 0.90765 0.78150 0.91983 0.14661 0.07434 0.17472 1.17439 0.81411 0.75622 0.50542 0.92310 0.76280 0.93470 -0.00241 0.23305 0.12759 1.17439 0.81412 0.75623 0.50487 0.92635 0.76531 0.92898 0.04569 0.23946 0.06792 1.17438 0.81415 0.75502 0.51898 0.93973 0.76982 0.91277 0.14554 0.23197 -0.01637 0.51481 0.28052 0.51251 0.26213 0.50889 0.21125 0.51519 0.26840 0.51537 0.26127 0.51378 0.24884 0.51845 0.23183 0.51952 0.23556 0.51680 0.28218 0.51621 0.28143 0.51980 0.25155 0.51988 0.25166 0.51986 0.24934 0.49908 0.15975 -1.3329 1.6308 0.8802 2.2827 -55.7670 -78.3914 -68.7611 -2.8488 -2.6665 -2.0081 11.8728 -10.7516 -1.1212 -2.8488 -2.6665 -2.0081 -38.4617 9.1186 -2.0363 5.3117 -17.2748 3.6083 16.9440 0.8339 3.4124 0.8897 -1806.8202 -705.5027 -375.0513 64.3450 16.7602 -46.6969 -19.2631 16.1674 -32.9047 -526.3881 -444.2397 -188.2569 -27.2073 2.3378 -18.2399 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 0 148.1171 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610951 0.000000 4.334989 1.526752 0.000000 4.742190 1.500116 2.584589 0.000000 2.390072 1.368201 2.547015 2.479682 0.000000 5.067408 2.563845 1.551415 3.184849 3.604388 0.000000 4.873194 2.544276 3.832567 1.424922 2.987943 4.202600 0.000000 6.061667 2.550762 3.036093 1.423335 3.719666 3.517181 2.437065 0.000000 1.482883 2.585197 3.135103 3.927276 1.504944 4.170793 4.458533 5.081242 0.000000 6.225271 3.844067 5.001047 2.470389 4.369987 5.225064 1.410382 2.817325 5.851199 0.000000 7.195870 3.849631 4.421213 2.470416 4.901141 4.692415 2.817250 1.412078 6.340291 2.439632 0.000000 7.274272 4.363802 5.248762 2.863733 5.171839 5.440138 2.451004 2.451197 6.673211 1.414912 1.413465 0.000000 3.952015 2.174377 1.104195 3.513011 2.667253 2.181413 4.676599 4.070553 2.677605 5.937545 5.473959 6.279504 0.000000 5.249484 2.168243 1.108416 2.833028 3.278696 2.178870 4.234347 2.772952 3.927709 5.224282 4.129572 5.191582 1.760633 0.000000 2.552116 2.132275 3.536343 2.668354 1.098558 4.511863 2.686882 3.976324 2.177195 3.969235 4.936002 4.941440 3.757224 4.173881 0.000000 4.561803 2.835996 2.199360 3.569082 3.555351 1.104701 4.300329 4.219988 3.953487 5.402567 5.340286 5.859102 2.545551 3.102091 4.414182 0.000000 5.833904 3.519412 2.201453 4.181186 4.522360 1.105561 5.272322 4.291555 4.877158 6.237269 5.434194 6.316445 2.515677 2.508369 5.498478 1.791041 0.000000 5.734450 2.829502 2.205231 2.887491 4.038245 1.104237 3.800280 2.965291 4.898480 4.587566 3.924489 4.649737 3.106509 2.551658 4.774700 1.784211 1.788919 0.000000 4.152004 2.749247 4.133678 2.180399 2.728720 4.486169 1.095727 3.431840 4.048906 2.171344 3.912398 3.439696 4.800335 4.753187 2.229631 4.326150 5.590514 4.265280 0.000000 6.362725 2.771709 2.735771 2.186105 4.026739 3.315467 3.437001 1.095777 5.198618 3.912935 2.166012 3.435489 3.707716 2.105750 4.499161 4.225147 3.858660 2.901777 4.347579 0.000000 2.139755 2.784382 2.763753 4.261885 2.180318 3.642902 4.990556 5.282882 1.107938 6.392950 6.625335 7.107366 2.019699 3.608779 3.099215 3.403354 4.162470 4.545271 4.678719 5.231630 0.000000 2.133560 3.209188 3.719131 4.483090 2.154987 4.971630 5.076601 5.508486 1.114065 6.410676 6.759358 7.154683 3.168889 4.278994 2.610987 4.909949 5.594879 5.700350 4.747118 5.534394 1.801271 0.000000 6.613769 4.715881 5.947494 3.457782 5.039138 6.105631 2.172623 3.913239 6.460686 1.096035 3.435284 2.180303 6.836084 6.258191 4.472555 6.144521 7.143118 5.476331 2.493454 5.008891 7.079010 7.038596 0.000000 8.180346 4.723438 5.065564 3.457513 5.842643 5.285770 3.913292 2.174070 7.233771 3.435731 1.096068 2.179210 6.108963 4.575136 5.940830 6.053680 5.866389 4.473942 5.008401 2.484342 7.449207 7.592957 4.345516 0.000000 8.300343 5.459510 6.314459 3.959446 6.242463 6.432316 3.444934 3.445354 7.746484 2.184356 2.183014 1.095712 7.357692 6.207431 5.947729 6.850317 7.267085 5.571264 4.344875 4.339145 8.199461 8.211280 2.517230 2.516011 0.000000 0.991120 4.461831 5.019519 5.671800 3.251890 5.769507 5.854569 6.952864 2.033943 7.205111 8.124943 8.242928 4.458745 5.901641 3.441922 5.245909 6.426036 6.530854 5.134062 7.176983 2.467696 2.336807 7.582980 9.087459 9.272197 0.000000 1.4974883 0.5277383 0.4282542 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4767 LenP2D= 16466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.72D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.825434528667 -501.902761972431 -0.077327443764 -502.062900298753 -0.160138326323 -502.069544317859 -0.006644019106 -502.072445459099 -0.002901141239 -502.072724884550 -0.000279425451 -502.072755792849 -0.000030908299 -502.072757869799 -0.000002076950 -502.072722780015 0.000035089784 -502.072722825444 -0.000000045430 -502.072722947724 -0.000000122279 -502.072723019236 -0.000000071512 -502.072723020781 -0.000000001545 -502.072723021007 -0.000000000226 -502.072723021038 -0.000000000031 -502.072723021036 0.000000000002 -502.072723021 16 4.999970253829e+02 -2.481150727790e+03 8.227065409640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.24391137e-01 6.41609112e-01 3.46291607e-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 8 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 0.003459389 -0.017020269 -0.008759551 0.014118052 0.004985969 0.007631378 -0.003919139 -0.000001565 0.014331203 -0.010156772 -0.000837542 -0.001432971 -0.007767158 -0.008237934 -0.004975211 0.000342611 0.007505068 -0.003784734 -0.001569114 0.000572403 -0.005281343 0.000676888 0.001430247 0.005438245 -0.006234124 -0.001630086 -0.000487570 0.005195284 0.000863664 -0.009649969 0.005880208 -0.002244397 0.008659328 0.010151348 -0.000842398 -0.002268356 -0.001950307 0.000487401 -0.001573865 -0.000530874 -0.000658470 -0.002763021 0.001266422 0.000585721 -0.000455948 -0.004817645 -0.002259864 -0.003245466 -0.001825131 0.006019911 0.002865895 0.004388916 0.000474137 -0.002113610 -0.003595814 0.000797329 -0.003039530 -0.002580260 -0.000710056 0.004718152 0.000875822 0.007437688 0.002777205 0.001221344 0.006796127 0.004615592 0.002213161 0.000558083 -0.004646540 0.003231007 -0.001452271 0.003819918 0.005486124 -0.000540757 -0.000808653 -0.013560237 -0.002078139 0.000429420 0.017020269 0.005366137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.083316216617 -502.083347899354 -0.000031682737 -502.083348289181 -0.000000389827 -502.083348245870 0.000000043311 -502.083348391923 -0.000000146053 -502.083348395612 -0.000000003689 -502.083348395827 -0.000000000215 -502.083348395839 -0.000000000012 -502.083348395846 -0.000000000006 -502.083348396 9 4.994070913534e+02 -2.467486414762e+03 8.162102846202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.756349 -9.947159 -9.912994 -9.911660 -9.903873 -9.903173 -9.902871 -9.901993 -9.899918 -9.899730 -9.894652 -9.881432 -0.919520 -0.777603 -0.736020 -0.677375 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1.17444 0.81393 0.75490 0.40518 0.89454 0.86521 0.80628 -0.09384 -0.06566 0.10132 1.17426 0.81418 0.71936 0.69639 0.92255 0.85624 0.89341 0.20500 0.09036 0.17107 1.17439 0.81389 0.75469 0.46329 0.90716 0.79267 0.88936 -0.11167 0.15314 -0.17551 1.17440 0.81402 0.75008 0.54271 0.88672 0.89891 0.81068 0.02028 0.17436 0.23224 1.17426 0.81437 0.72535 0.68707 0.92851 0.86457 0.90705 0.23671 0.14481 0.20078 1.17439 0.81401 0.75266 0.55875 0.93053 0.78072 0.89792 0.11223 0.22922 0.14700 1.17438 0.81401 0.75051 0.55802 0.91814 0.79445 0.90032 0.05225 0.23842 0.20068 1.17440 0.81420 0.74091 0.66233 0.89349 0.94178 0.75444 0.15271 0.20347 0.07082 1.17442 0.81413 0.75489 0.52526 0.91681 0.78369 0.90338 -0.01442 0.22872 0.14636 1.17441 0.81413 0.75464 0.52454 0.92465 0.78552 0.89445 0.06512 0.21357 0.08783 1.17442 0.81417 0.75528 0.53196 0.93616 0.78395 0.88187 0.13850 0.20189 0.02720 0.51654 0.27828 0.51387 0.27817 0.51349 0.24112 0.50997 0.26365 0.51154 0.27475 0.51044 0.25192 0.51566 0.23438 0.51781 0.25841 0.51697 0.28200 0.51193 0.28860 0.51621 0.25852 0.51644 0.26030 0.51600 0.25577 0.49134 0.16781 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 O 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 -0.455044 0.343709 -0.542811 0.338590 -0.304402 -0.683454 -0.397434 -0.401182 -0.408557 -0.233233 -0.238868 -0.245386 0.205183 0.207957 0.245389 0.226377 0.213702 0.237637 0.249958 0.223778 0.201035 0.199469 0.225262 0.223262 0.228222 0.340842 0.00000 -4.32866034e-01 1.09798726e-01 6.68019828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1002 0.2791 1.6979 2.0424 -56.1813 -73.4633 -72.4991 2.2237 -4.8000 2.8544 11.2000 -6.0821 -5.1179 2.2237 -4.8000 2.8544 -29.6030 -10.6573 12.8879 -5.0727 -24.7829 8.5771 22.9342 -1.2249 4.7998 8.9768 -1822.1477 -680.2329 -441.9589 83.0812 20.2036 -42.0595 -142.6761 -19.6519 -130.3610 -490.1559 -479.2122 -185.2691 -19.6539 -4.5050 -30.0551 0 -502.0833484 6.262E-9 3.637E-5 8.3268924,-4.5218808,-3.8050116,1.6532518,-3.5687062,2.1221613 C01 [X(C11H14O1)] -0.432866 0.1097987 0.6680198 @ 0.000011391 0.000052635 0.000105969 0.000109348 -0.000008824 0.000011156 -0.000066069 0.000013216 0.000058638 -0.000097688 0.000001128 0.000020160 0.000000853 -0.000019848 0.000017188 0.000012115 0.000050968 -0.000031455 0.000016621 -0.000002321 -0.000014494 0.000070499 0.000004192 -0.000000109 -0.000059141 -0.000026388 -0.000186299 0.000015590 -0.000000719 0.000015902 -0.000031729 0.000008446 0.000023415 -0.000005307 -0.000021174 -0.000029876 0.000024371 -0.000014029 -0.000017710 -0.000001005 0.000002172 -0.000024700 -0.000011740 -0.000008791 0.000009138 0.000001621 0.000003893 0.000007175 0.000005833 -0.000001057 0.000001777 -0.000003663 -0.000011474 0.000004230 -0.000006740 0.000005842 0.000000521 0.000007972 -0.000009327 -0.000004317 0.000007677 0.000008546 0.000018426 0.000019172 0.000004019 0.000042387 -0.000006418 -0.000008461 0.000001992 0.000003134 -0.000005302 -0.000005317 0.000001296 0.000001063 0.000001128 -0.000017991 -0.000018406 -0.000024925 148.1171 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000222562 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2705.inp" -scrdir="/scratch/" chk=000222562-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222562 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 16 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 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 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 (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| 0.000187 0.000057 0.045790 0.013396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.309747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.7856883609 148 344 148 44 44 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 26 26 26 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 0 148.1171 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610951 0.000000 4.334989 1.526752 0.000000 4.742190 1.500116 2.584589 0.000000 2.390072 1.368201 2.547015 2.479682 0.000000 5.067408 2.563845 1.551415 3.184849 3.604387 0.000000 4.873194 2.544276 3.832567 1.424922 2.987943 4.202600 0.000000 6.061667 2.550761 3.036093 1.423334 3.719666 3.517181 2.437065 0.000000 1.482882 2.585198 3.135103 3.927277 1.504944 4.170793 4.458533 5.081242 0.000000 6.225270 3.844066 5.001047 2.470388 4.369987 5.225064 1.410382 2.817326 5.851199 0.000000 7.195870 3.849631 4.421213 2.470416 4.901141 4.692415 2.817250 1.412078 6.340291 2.439633 0.000000 7.274272 4.363801 5.248762 2.863733 5.171839 5.440138 2.451004 2.451197 6.673212 1.414913 1.413465 0.000000 3.952015 2.174376 1.104195 3.513011 2.667252 2.181412 4.676599 4.070552 2.677606 5.937545 5.473959 6.279503 0.000000 5.249484 2.168242 1.108416 2.833028 3.278696 2.178870 4.234346 2.772952 3.927709 5.224282 4.129571 5.191582 1.760633 0.000000 2.552116 2.132275 3.536344 2.668353 1.098559 4.511863 2.686882 3.976323 2.177196 3.969234 4.936002 4.941440 3.757224 4.173881 0.000000 4.561802 2.835995 2.199360 3.569082 3.555350 1.104701 4.300329 4.219988 3.953487 5.402567 5.340286 5.859102 2.545551 3.102091 4.414181 0.000000 5.833904 3.519411 2.201453 4.181186 4.522359 1.105561 5.272322 4.291555 4.877158 6.237269 5.434194 6.316444 2.515677 2.508368 5.498477 1.791041 0.000000 5.734450 2.829501 2.205230 2.887491 4.038244 1.104237 3.800280 2.965291 4.898480 4.587565 3.924489 4.649737 3.106508 2.551657 4.774700 1.784210 1.788919 0.000000 4.152003 2.749247 4.133678 2.180400 2.728720 4.486168 1.095727 3.431840 4.048906 2.171344 3.912399 3.439696 4.800334 4.753186 2.229630 4.326149 5.590514 4.265280 0.000000 6.362725 2.771709 2.735771 2.186105 4.026739 3.315467 3.437001 1.095777 5.198618 3.912936 2.166011 3.435489 3.707716 2.105750 4.499161 4.225147 3.858660 2.901777 4.347579 0.000000 2.139755 2.784382 2.763754 4.261885 2.180318 3.642902 4.990556 5.282882 1.107938 6.392950 6.625336 7.107366 2.019699 3.608780 3.099216 3.403354 4.162469 4.545271 4.678719 5.231631 0.000000 2.133560 3.209188 3.719132 4.483091 2.154987 4.971630 5.076601 5.508487 1.114065 6.410676 6.759359 7.154683 3.168890 4.278995 2.610987 4.909949 5.594879 5.700350 4.747118 5.534395 1.801272 0.000000 6.613769 4.715881 5.947494 3.457782 5.039138 6.105631 2.172623 3.913239 6.460686 1.096035 3.435285 2.180303 6.836083 6.258190 4.472554 6.144520 7.143118 5.476330 2.493454 5.008891 7.079010 7.038596 0.000000 8.180346 4.723437 5.065564 3.457513 5.842643 5.285770 3.913292 2.174070 7.233771 3.435731 1.096068 2.179209 6.108963 4.575136 5.940829 6.053679 5.866389 4.473941 5.008400 2.484342 7.449207 7.592957 4.345515 0.000000 8.300343 5.459509 6.314459 3.959445 6.242463 6.432317 3.444934 3.445354 7.746484 2.184356 2.183014 1.095712 7.357691 6.207431 5.947728 6.850316 7.267085 5.571264 4.344875 4.339145 8.199461 8.211280 2.517229 2.516011 0.000000 0.991120 4.461831 5.019519 5.671800 3.251889 5.769506 5.854568 6.952864 2.033942 7.205110 8.124943 8.242928 4.458744 5.901641 3.441922 5.245909 6.426035 6.530854 5.134062 7.176983 2.467695 2.336806 7.582979 9.087458 9.272196 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:6,3,12,10,11,7,8,5,9,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:26OC3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s4;s1s5;s7;s8;s10s11;s3;s3;s5;s6;s6;s6;s7;s8;s9;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4974882 0.5277383 0.4282542 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= 5050 NPrTT= 25494 LenC2= 4767 LenP2D= 16466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.72D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.853911551075 -501.923216225804 -0.069304674729 -502.071461237519 -0.148245011714 -502.079795120836 -0.008333883318 -502.083119819484 -0.003324698648 -502.083301272233 -0.000181452749 -502.083331495526 -0.000030223293 -502.083334331462 -0.000002835936 -502.083346558752 -0.000012227290 -502.083346564784 -0.000000006032 -502.083346759771 -0.000000194987 -502.083346825755 -0.000000065985 -502.083346827002 -0.000000001246 -502.083346827244 -0.000000000242 -502.083346827277 -0.000000000033 -502.083346827275 0.000000000002 -502.083346827 16 4.994071055886e+02 -2.467486577897e+03 8.162104371198e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 3.69D+02 1.47D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 7.17D+01 1.92D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 3.24D-01 6.87D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 7.00D-05 9.23D-04. 41 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 1.07D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 7.92D-13 1.47D-07. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.13D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.318 -4.505 118.343 -3.218 -13.371 76.920 316.063 -24.207 222.596 -4.726 -43.486 128.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.200S Mon Dec 4 15:00:02 2017 -18.75635 -9.94716 -9.91299 -9.91166 -9.90387 -9.90317 -9.90287 -9.90199 -9.89992 -9.89974 -9.89464 -9.88144 -0.91952 -0.77760 -0.73602 -0.67737 -0.67129 -0.66770 -0.60772 -0.56066 -0.54054 -0.53090 -0.47781 -0.46531 -0.44371 -0.42083 -0.40604 -0.39375 -0.38786 -0.37640 -0.36929 -0.35910 -0.34252 -0.32874 -0.31941 -0.31188 -0.30095 -0.29357 -0.28677 -0.27268 -0.24456 -0.22281 -0.21783 -0.19299 -0.05580 -0.03442 0.00330 0.05093 0.08424 0.09025 0.10004 0.11201 0.11935 0.12715 0.13603 0.14068 0.14280 0.14712 0.16108 0.16418 0.17342 0.18057 0.19206 0.20084 0.21121 0.22185 0.22755 0.23392 0.24191 0.25243 0.26709 0.27329 0.28094 0.28559 0.30306 0.31454 0.32195 0.33901 0.34605 0.35518 0.36483 0.36957 0.37272 0.38975 0.39212 0.39646 0.40520 0.40809 0.42509 0.43709 0.44771 0.45039 0.47114 0.48504 0.50368 0.51300 0.52738 0.53385 0.57409 0.59186 0.61703 0.62751 0.63807 0.64479 0.65368 0.67522 0.69930 0.75509 0.77546 0.80290 0.86604 0.90390 0.90654 0.92137 0.93506 0.94825 0.96341 0.99590 1.01078 1.02701 1.03962 1.07667 1.09689 1.10996 1.13347 1.14428 1.15393 1.16788 1.19779 1.24864 1.27870 1.33070 1.36382 1.40312 1.49308 1.62924 22.30845 22.48934 22.55727 22.56383 22.59255 22.60692 22.65493 22.67317 22.68554 22.75122 22.78183 41.47364 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 O 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 -0.455037 0.343702 -0.542885 0.338526 -0.304458 -0.683419 -0.397427 -0.401064 -0.408517 -0.233191 -0.238892 -0.245431 0.205193 0.208001 0.245404 0.226386 0.213698 0.237637 0.249954 0.223752 0.201014 0.199449 0.225256 0.223272 0.228242 0.340838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.114199 0.343702 -0.129692 0.338526 -0.059054 -0.005699 -0.147473 -0.177312 -0.008055 -0.007935 -0.015620 -0.017189 0.00000 4.02943613e-01 5.13993279e-01 -4.68376791e-01 1.78317993e+02 -4.50498978e+00 1.18342944e+02 -3.21761815e+00 -1.33714762e+01 7.69204561e+01 -12.1180 0.0004 0.0006 0.0008 3.5658 11.5674 29.5979 41.8521 65.4711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5296 41.7045 65.4234 97.1692 103.6800 204.0261 228.3781 236.9016 263.4925 292.1428 336.1924 377.5496 404.7081 477.1781 487.8245 588.2559 616.1806 624.7033 699.3612 721.0397 766.3277 787.5135 849.1609 865.2361 902.5527 922.4099 946.5226 965.1208 974.8176 988.0831 993.4090 1020.7908 1030.7376 1068.5720 1074.6124 1097.4002 1113.7079 1172.8168 1183.2959 1195.2773 1217.3416 1247.6748 1280.0779 1309.8095 1316.3310 1346.0953 1373.9371 1388.9800 1397.6728 1435.0816 1466.2781 1473.2112 1480.3658 1484.3388 1495.5182 1581.0694 1609.3142 1664.0277 2919.4072 2983.1805 2985.7843 2998.3886 3047.3229 3079.6038 3089.6226 3116.9838 3120.8624 3127.2765 3140.4179 3148.2516 3163.5407 3553.8013 3.8623 3.5615 2.4446 3.4316 4.5160 1.0798 1.7558 3.0000 1.6152 2.6218 4.3777 2.8218 2.8475 3.2700 3.6106 3.5667 5.8733 3.2156 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