Gaussian 09 GINC-KIMIK2032 CBGUSER 000020758 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5594.inp" -scrdir="/scratch/" chk=000020758.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 3 18 4 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 20 21 1.4297 0.9723 1.412 0.9725 1.5416 1.5386 1.0944 1.5 1.0963 1.5019 1.0939 1.0947 1.4018 1.3849 1.3848 1.3967 1.0846 1.3964 1.0846 1.4041 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 20 20 10 21 21 107.2594 107.3779 110.8108 108.1651 107.1057 106.0736 112.4354 112.2193 112.4864 113.0259 109.8722 101.2387 111.0938 108.8395 100.9907 112.4167 111.3244 111.525 109.361 110.8292 110.2775 128.7048 120.9538 111.0447 127.8337 121.0996 118.3078 121.2644 120.4272 118.2636 121.1878 120.5486 120.6967 119.7361 119.5656 120.6724 119.7512 119.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 3 6 13 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 20 11 20 10 21 10 21 9 21 9 21 -59.5318 -175.4088 63.4343 61.3039 175.2025 -63.0143 34.8677 -86.0536 158.5088 152.0355 31.1142 -84.3234 -84.9581 154.1206 38.683 88.4893 -30.4858 -155.5122 -30.4361 -149.4112 85.5625 -153.5788 87.4462 -37.5802 -140.4886 42.441 -19.9479 162.9817 97.1492 -79.9211 18.4416 -163.2723 138.0579 -43.656 -99.003 79.2831 0.9971 -177.4221 178.3314 -0.0878 177.4948 -2.2188 0.6995 -179.0141 -178.6894 1.3193 -0.5575 179.4511 -0.6682 179.7894 179.0479 -0.4945 0.5844 -179.775 -179.4242 0.2164 0.0277 -179.6135 179.5709 -0.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3617 LenP2D= 13145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.73D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00898 0.01127 0.01438 0.01484 0.01651 0.02071 0.02104 0.02111 0.02205 0.02215 0.02243 0.03586 0.04055 0.05388 0.05729 0.06065 0.06367 0.06473 0.08082 0.08239 0.08658 0.12074 0.15333 0.15696 0.15998 0.15999 0.16001 0.16810 0.18062 0.20869 0.21997 0.22796 0.23364 0.24391 0.27239 0.30135 0.30880 0.32737 0.33745 0.34198 0.34355 0.34442 0.35203 0.35224 0.35442 0.35458 0.38776 0.40495 0.42345 0.42790 0.44275 0.45684 0.47432 0.48295 0.52567 0.52635 RFO step: Lambda=-4.55549431D-07. 1 2 3 0.00111994 0.00000417 0.00000000 0.00000589 0.00000448 0.00000448 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.76670 1.88782 2.80046 1.87092 2.97618 2.93501 2.09455 2.86549 2.09822 2.87821 2.08518 2.09424 2.67693 2.65974 2.66297 2.67561 2.06959 2.67732 2.07137 2.67749 2.07075 2.07134 1.85611 1.91640 1.91136 1.90190 1.89828 1.83253 1.95347 1.96485 1.93907 1.93136 1.91111 1.80940 1.92776 1.94368 1.81263 1.91604 1.93242 1.97912 1.94156 1.88214 1.92543 2.23955 2.11812 1.93212 2.25660 2.09446 2.07055 2.10251 2.10985 2.07763 2.10702 2.09847 2.09969 2.09376 2.08972 2.10590 2.08981 2.08743 -0.27703 -2.27260 1.86275 1.60638 -2.67671 -0.52769 0.46276 -1.61216 2.58715 2.50255 0.42763 -1.65624 -1.64381 2.56445 0.48058 1.62766 -0.49388 -2.57001 -0.41859 -2.54014 1.66692 -2.54803 1.61362 -0.46251 -2.35959 0.79640 -0.27937 2.87662 1.79356 -1.33363 0.26090 -2.88545 2.33978 -0.80658 -1.81837 1.31846 0.01445 -3.12289 -3.14038 0.00547 3.12390 -0.04256 -0.00187 3.11485 -3.13976 0.01370 -0.00332 -3.13303 -0.00378 3.13172 -3.12039 0.01511 -0.00229 -3.13419 3.12748 -0.00441 0.00591 3.13781 -3.12961 0.00230 -0.00016 0.00002 -0.00008 0.00011 -0.00005 0.00002 -0.00001 -0.00008 0.00008 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00005 0.00000 -0.00009 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00015 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00005 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00008 -0.00008 -0.00003 0.00012 -0.00004 0.00006 0.00002 -0.00011 0.00007 -0.00002 -0.00009 -0.00012 0.00008 0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00007 0.00000 0.00000 0.00031 0.00020 -0.00033 -0.00010 0.00034 0.00005 -0.00013 0.00012 -0.00023 0.00027 -0.00014 -0.00014 0.00019 0.00004 -0.00012 -0.00004 0.00004 -0.00014 -0.00004 0.00027 0.00011 -0.00005 -0.00006 -0.00001 -0.00005 0.00006 0.00004 0.00011 -0.00015 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00006 -0.00003 0.00121 0.00135 0.00106 0.00018 0.00005 0.00019 0.00028 0.00015 0.00007 0.00004 -0.00008 -0.00016 0.00016 0.00003 -0.00005 -0.00060 -0.00035 -0.00069 -0.00021 0.00004 -0.00030 -0.00016 0.00009 -0.00025 0.00061 0.00104 0.00039 0.00083 0.00056 0.00100 0.00045 -0.00021 0.00025 -0.00040 0.00049 -0.00017 -0.00053 0.00006 -0.00093 -0.00034 -0.00004 -0.00001 0.00045 0.00047 0.00074 0.00053 0.00003 -0.00018 -0.00025 -0.00007 -0.00028 -0.00010 0.00016 0.00000 0.00037 0.00021 -0.00005 0.00011 -0.00023 -0.00007 -0.00048 0.00010 -0.00005 0.00025 0.00041 0.00027 -0.00006 -0.00027 0.00033 0.00008 -0.00002 0.00018 -0.00007 0.00011 0.00011 -0.00012 0.00004 -0.00019 0.00005 0.00010 0.00002 0.00002 -0.00048 -0.00084 0.00002 0.00082 -0.00006 -0.00003 -0.00078 0.00007 -0.00041 -0.00042 0.00063 0.00014 -0.00020 0.00020 0.00013 -0.00033 0.00048 0.00053 -0.00053 -0.00025 0.00011 -0.00007 -0.00004 0.00012 -0.00021 0.00009 -0.00007 -0.00005 0.00012 -0.00008 -0.00015 0.00023 0.00008 0.00000 -0.00008 0.00001 0.00003 -0.00005 0.00615 0.00573 0.00516 -0.00009 -0.00041 0.00000 -0.00227 -0.00166 -0.00188 -0.00132 -0.00070 -0.00092 -0.00169 -0.00108 -0.00130 0.00148 0.00095 0.00117 0.00108 0.00055 0.00076 0.00202 0.00149 0.00170 0.00063 0.00100 0.00003 0.00039 -0.00002 0.00034 -0.00103 -0.00101 -0.00107 -0.00105 -0.00141 -0.00139 0.00064 0.00062 0.00031 0.00029 -0.00087 -0.00077 -0.00047 -0.00037 -0.00001 0.00052 0.00002 0.00055 0.00036 0.00026 0.00025 0.00016 -0.00013 0.00018 -0.00066 -0.00035 -0.00006 -0.00037 0.00003 -0.00028 -0.00070 0.00003 -0.00013 0.00022 0.00053 0.00023 0.00000 -0.00025 0.00022 0.00015 -0.00004 0.00010 -0.00019 0.00019 0.00018 -0.00015 0.00004 -0.00022 0.00004 0.00017 0.00002 0.00002 -0.00017 -0.00064 -0.00030 0.00072 0.00028 0.00004 -0.00092 0.00019 -0.00065 -0.00016 0.00050 0.00003 -0.00001 0.00025 0.00002 -0.00037 0.00052 0.00039 -0.00057 0.00003 0.00023 -0.00013 -0.00010 0.00011 -0.00027 0.00016 -0.00003 0.00005 -0.00002 -0.00008 -0.00017 0.00025 0.00008 0.00002 -0.00010 -0.00002 0.00009 -0.00008 0.00737 0.00708 0.00622 0.00009 -0.00035 0.00019 -0.00199 -0.00150 -0.00180 -0.00127 -0.00079 -0.00109 -0.00154 -0.00105 -0.00135 0.00088 0.00060 0.00048 0.00086 0.00058 0.00046 0.00185 0.00157 0.00145 0.00124 0.00204 0.00041 0.00122 0.00054 0.00134 -0.00058 -0.00121 -0.00081 -0.00145 -0.00093 -0.00156 0.00012 0.00069 -0.00062 -0.00005 -0.00091 -0.00078 -0.00003 0.00010 0.00073 0.00106 0.00005 0.00037 0.00011 0.00019 -0.00002 0.00006 0.00003 0.00019 -0.00029 -0.00014 -0.00011 -0.00027 -0.00019 -0.00035 2.76600 1.88785 2.80033 1.87114 2.97671 2.93524 2.09455 2.86524 2.09843 2.87836 2.08514 2.09434 2.67674 2.65993 2.66315 2.67547 2.06963 2.67710 2.07140 2.67767 2.07077 2.07136 1.85594 1.91576 1.91106 1.90263 1.89856 1.83257 1.95255 1.96504 1.93842 1.93120 1.91161 1.80942 1.92774 1.94393 1.81265 1.91566 1.93294 1.97950 1.94098 1.88217 1.92565 2.23942 2.11802 1.93223 2.25633 2.09462 2.07052 2.10257 2.10983 2.07755 2.10685 2.09872 2.09977 2.09378 2.08962 2.10589 2.08991 2.08735 -0.26967 -2.26551 1.86896 1.60647 -2.67706 -0.52750 0.46077 -1.61366 2.58535 2.50128 0.42684 -1.65733 -1.64535 2.56340 0.47923 1.62854 -0.49328 -2.56953 -0.41773 -2.53955 1.66738 -2.54618 1.61519 -0.46106 -2.35836 0.79844 -0.27896 2.87784 1.79410 -1.33228 0.26032 -2.88667 2.33896 -0.80802 -1.81930 1.31690 0.01457 -3.12220 -3.14100 0.00542 3.12300 -0.04334 -0.00190 3.11495 -3.13903 0.01476 -0.00326 -3.13266 -0.00367 3.13192 -3.12041 0.01517 -0.00226 -3.13400 3.12719 -0.00455 0.00580 3.13755 -3.12980 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000037 0.006831 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048211e-06 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 3 18 4 19 4 5 12 6 13 7 14 15 7 8 9 10 16 11 17 11 20 21 1.4641 0.999 1.4819 0.99 1.5749 1.5531 1.1084 1.5164 1.1103 1.5231 1.1034 1.1082 1.4166 1.4075 1.4092 1.4159 1.0952 1.4168 1.0961 1.4169 1.0958 1.0961 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 7 5 5 6 6 6 10 7 7 11 8 8 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 7 8 8 6 9 9 10 16 16 11 17 17 11 20 20 10 21 21 106.3472 109.8019 109.5131 108.9711 108.7634 104.996 111.9255 112.5774 111.1005 110.6589 109.4983 103.6708 110.4524 111.3647 103.8559 109.7808 110.7196 113.395 111.243 107.8388 110.3189 128.3167 121.3593 110.7023 129.2934 120.0038 118.6336 120.4651 120.8857 119.0394 120.7235 120.2335 120.3033 119.9636 119.7322 120.6594 119.7375 119.6008 -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 = -0.0001|-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 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 18 18 18 19 19 19 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 3 3 13 13 3 3 14 14 15 15 4 4 8 8 4 4 7 7 5 5 6 6 6 6 16 16 7 7 17 17 8 8 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 3 6 13 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 10 16 10 16 11 17 11 17 11 20 11 20 10 21 10 21 9 21 9 -15.8729 -130.2101 106.7275 92.0389 -153.3641 -30.2346 26.5144 -92.37 148.2329 143.3858 24.5013 -94.8958 -94.1835 146.9321 27.535 93.2581 -28.2973 -147.2508 -23.9837 -145.5391 95.5075 -145.9913 92.4534 -26.5001 -135.1947 45.6306 -16.0069 164.8184 102.7636 -76.4111 14.9485 -165.3243 134.0594 -46.2134 -104.1852 75.542 0.8278 -178.9284 -179.9305 0.3133 178.9865 -2.4385 -0.1071 178.4679 -179.8953 0.7852 -0.1899 -179.5095 -0.2164 179.4346 -178.7852 0.8658 -0.1313 -179.5757 179.1916 -0.2528 0.3384 179.7835 -179.3134 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707875 0.000000 1.429669 2.456620 0.000000 2.446702 1.411967 1.541550 0.000000 2.404766 3.685533 1.538631 2.461133 0.000000 3.027198 2.429072 2.351085 1.499971 2.394370 0.000000 3.011555 3.534997 2.346124 2.381701 1.501922 1.401831 0.000000 4.190944 3.049611 3.699885 2.601145 3.707409 1.384938 2.424941 0.000000 4.166726 4.754781 3.692680 3.697662 2.593247 2.426572 1.384807 2.829461 0.000000 5.073385 4.392816 4.662499 3.830133 4.257264 2.388195 2.768479 1.396723 2.433485 0.000000 5.063687 5.089420 4.659804 4.254213 3.826451 2.770313 2.387264 2.434050 1.396410 1.404093 0.000000 2.040101 2.956257 1.094373 2.204929 2.199667 3.306814 3.299667 4.641448 4.630222 5.661501 5.657038 0.000000 3.368857 2.061034 2.189673 1.096291 2.917613 2.124568 2.935975 3.041463 4.188060 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4.109910 4.702997 5.159214 5.404061 2.648941 3.308228 3.356558 4.081080 4.363942 5.334421 0.000000 3.186249 0.990049 2.967996 2.042161 4.331099 3.282836 4.371078 3.879606 5.647171 5.272965 6.012078 3.201811 2.250689 5.053669 4.896280 3.579903 6.536106 2.527536 0.000000 6.281131 5.159778 5.823066 4.798817 5.426100 3.424881 3.919055 2.180654 3.450683 1.095792 2.179055 6.780152 5.199210 6.025136 5.946021 2.525411 4.353612 6.039465 5.964006 0.000000 6.280642 6.192446 5.818565 5.403199 4.815927 3.901366 3.429617 3.446165 2.179290 2.177895 1.096108 6.777603 5.911986 5.099742 5.214446 4.356279 2.512406 6.408078 7.093097 2.501750 0.000000 2.0152869 0.9317063 0.7056886 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3615 LenP2D= 13066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.25D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.525966739034 -498.574180474560 -0.048213735526 -498.724488079959 -0.150307605398 -498.732981313478 -0.008493233519 -498.735581745084 -0.002600431606 -498.735603409590 -0.000021664506 -498.735616015093 -0.000012605503 -498.735616984256 -0.000000969163 -498.735591892457 0.000025091799 -498.735591994362 -0.000000101905 -498.735591997852 -0.000000003490 -498.735592017714 -0.000000019862 -498.735592018656 -0.000000000942 -498.735592018751 -0.000000000095 -498.735592018752 -0.000000000002 -498.735592019 15 4.970914895061e+02 -2.382964723682e+03 7.780517314039e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66298689e-01 2.64254251e-03 -9.47090999e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004880040 0.016382121 0.018789387 -0.001138531 -0.023763105 0.020086292 -0.010665117 0.016156249 -0.015889231 0.017100316 0.017788329 -0.007627358 0.000917691 -0.007762462 0.005516176 -0.002463778 -0.002280002 -0.001232450 -0.003213149 0.002821772 -0.002615358 0.000560777 -0.011110732 -0.000804357 0.004964087 0.006854187 0.000773398 0.011743146 -0.002324489 0.002273337 0.012102463 -0.002181286 0.002178494 -0.007936604 0.000912933 -0.012767228 -0.002947075 0.001658557 -0.012674109 -0.005287697 0.005475851 0.000586118 -0.004070737 0.005645090 -0.006272223 -0.002560662 -0.006869257 0.000690528 0.001167638 0.007707533 0.000711140 -0.006728187 -0.013425417 0.010063248 -0.017730843 -0.009474310 -0.004613539 0.005000017 -0.003823415 0.001307857 0.006306203 0.001611851 0.001519880 0.023763105 0.008942602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.753403023635 -498.753427325108 -0.000024301472 -498.753426984096 0.000000341012 -498.753427554004 -0.000000569908 -498.753427566603 -0.000000012600 -498.753427573506 -0.000000006903 -498.753427573588 -0.000000000081 -498.753427573615 -0.000000000027 -498.753427573608 0.000000000007 -498.753427574 9 4.963024912492e+02 -2.361954647215e+03 7.680398679971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.786821 -18.740995 -9.967757 -9.950570 -9.911105 -9.907856 -9.906122 -9.905124 -9.904518 -9.903801 -9.898997 -0.954695 -0.909305 -0.789862 -0.730226 -0.684639 -0.643415 -0.628721 -0.550763 -0.528574 -0.519207 -0.478888 -0.459029 -0.443829 -0.416373 -0.403693 -0.385320 -0.375766 -0.360136 -0.349219 -0.334581 -0.319462 -0.310815 -0.298645 -0.290621 -0.269894 -0.250220 -0.222433 -0.214509 -0.205280 -0.044122 -0.033888 0.020695 0.074178 0.092823 0.095651 0.104133 0.122521 0.125903 0.135616 0.139165 0.142584 0.156582 0.157833 0.176781 0.193689 0.202145 0.212852 0.223129 0.231567 0.250912 0.267954 0.279958 0.304257 0.306336 0.321506 0.328140 0.331365 0.339426 0.358311 0.366311 0.372363 0.388072 0.401278 0.414483 0.417490 0.424241 0.429740 0.433302 0.449156 0.457746 0.496667 0.509735 0.537490 0.545763 0.571220 0.596296 0.619800 0.632415 0.652344 0.664084 0.697837 0.710788 0.721909 0.767892 0.812963 0.826161 0.845888 0.920195 0.924007 0.930530 0.949771 0.968751 0.984367 1.001290 1.012887 1.040718 1.083658 1.101666 1.129243 1.154505 1.174513 1.209192 1.280423 1.290338 1.402250 1.460908 1.658218 1.746269 22.296731 22.510326 22.542755 22.583033 22.609284 22.662879 22.689939 22.696323 22.795454 41.473883 41.536504 29.118745 29.118308 15.959019 15.960194 15.954021 15.952680 15.956361 15.954873 15.956319 15.954993 15.955823 2.461008 2.590960 1.522723 1.540917 1.611154 1.664097 1.632526 1.531253 1.521964 1.494863 1.522345 1.110557 1.492098 1.231414 1.410109 1.399243 1.377041 1.244413 1.465178 1.458356 1.527555 1.263874 1.589677 1.620130 2.289445 2.029232 1.217256 1.254045 2.236475 1.432649 1.417494 1.583635 1.724542 1.287675 1.643560 1.472499 1.530337 1.284122 1.207756 1.611069 1.288882 1.315171 1.339190 1.552206 1.410649 1.688120 1.334092 0.984161 1.704322 1.291733 1.407546 1.288216 1.646239 1.375707 1.302713 1.847546 1.577034 2.078068 2.025374 1.927224 2.030527 1.693211 1.588717 1.593345 1.770406 1.770777 1.974327 2.415977 1.780992 2.676766 1.930737 1.720228 2.029103 1.772577 2.071754 2.193391 2.585335 2.843516 2.008474 2.147096 2.333917 2.650009 2.211167 2.726311 2.773860 2.836901 3.170627 2.930869 2.884155 2.893498 3.019270 2.802152 2.915438 2.915393 3.065859 2.825010 2.742119 2.671603 2.631006 2.705343 2.720354 2.846065 2.929505 2.760469 3.081498 2.873462 4.760180 4.861105 57.411587 57.414909 57.406625 57.404686 57.403873 57.387631 57.394795 57.388894 57.385511 105.850602 105.848344 4.963024912492D+02 PT718.700S 2017-04-25T14:00:13.000+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 O O C C C C C C C C C H H H H H H H H H H -0.395538 -0.425372 -0.194319 -0.254706 -0.592857 0.335995 0.299882 -0.423166 -0.436210 -0.233286 -0.232489 0.211934 0.214881 0.253841 0.233343 0.261978 0.248217 0.331098 0.338188 0.229454 0.229134 0.00000 -9.90786 -9.90612 -9.90512 -9.90452 -9.90380 -9.89900 -0.95469 -0.90931 -0.78986 -0.73023 -0.68464 -0.64341 -0.62872 -0.55076 -0.52857 -0.51921 -0.47889 -0.45903 -0.44383 -0.41637 -0.40369 -0.38532 -0.37577 -0.36014 -0.34922 -0.33458 -0.31946 -0.31082 -0.29865 -0.29062 -0.26989 -0.25022 -0.22243 -0.21451 -0.20528 -0.04412 -0.03389 0.02069 0.07418 0.09282 0.09565 0.10413 0.12252 0.12590 0.13562 0.13916 0.14258 0.15658 0.15783 0.17678 0.19369 0.20214 0.21285 0.22313 0.23157 0.25091 0.26795 0.27996 0.30426 0.30634 0.32151 0.32814 0.33136 0.33943 0.35831 0.36631 0.37236 0.38807 0.40128 0.41448 0.41749 0.42424 0.42974 0.43330 0.44916 0.45775 0.49667 0.50974 0.53749 0.54576 0.57122 0.59630 0.61980 0.63241 0.65234 0.66408 0.69784 0.71079 0.72191 0.76789 0.81296 0.82616 0.84589 0.92019 0.92401 0.93053 0.94977 0.96875 0.98437 1.00129 1.01289 1.04072 1.08366 1.10167 1.12924 1.15451 1.17451 1.20919 1.28042 1.29034 1.40225 1.46091 1.65822 1.74627 22.29673 22.51033 22.54275 22.58303 22.60928 22.66288 22.68994 22.69632 22.79545 41.47388 41.53650 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 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 -18.78682 -18.74099 -9.96776 -9.95057 -9.91110 -9.90786 -9.90612 -9.90512 -9.90452 -9.90380 -9.89900 -0.95469 -0.90931 -0.78986 -0.73023 -0.68464 -0.64341 -0.62872 -0.55076 -0.52857 -0.51921 -0.47889 -0.45903 -0.44383 -0.41637 -0.40369 -0.38532 -0.37577 -0.36014 -0.34922 -0.33458 -0.31946 -0.31082 -0.29865 -0.29062 -0.26989 -0.25022 -0.22243 -0.21451 -0.20528 -0.04412 -0.03389 0.02069 0.07418 0.09282 0.09565 0.10413 0.12252 0.12590 0.13562 0.13916 0.14258 0.15658 0.15783 0.17678 0.19369 0.20214 0.21285 0.22313 0.23157 0.25091 0.26795 0.27996 0.30426 0.30634 0.32151 0.32814 0.33136 0.33943 0.35831 0.36631 0.37236 0.38807 0.40128 0.41448 0.41749 0.42424 0.42974 0.43330 0.44916 0.45775 0.49667 0.50974 0.53749 0.54576 0.57122 0.59630 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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 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 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 H 1S|2S|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 1.13235 0.85948 0.94433 0.91463 1.31147 1.11482 1.01410 0.51409 0.35354 0.29330 1.13237 0.85946 0.94515 0.91865 1.13669 1.13884 1.15489 0.37178 0.38921 0.41721 1.17449 0.81410 0.74307 0.55705 0.90572 0.86838 0.75454 0.18696 0.05588 0.03977 1.17445 0.81399 0.73865 0.61879 0.87678 0.80410 0.86536 0.14091 0.10770 0.19336 1.17426 0.81415 0.72552 0.65425 0.84815 0.90458 0.93144 0.10363 0.16019 0.24542 1.17436 0.81386 0.75508 0.40554 0.88945 0.92456 0.78920 -0.07106 -0.19874 0.19663 1.17441 0.81387 0.75711 0.42050 0.91402 0.90625 0.76092 -0.08791 -0.13252 0.19286 1.17438 0.81405 0.75292 0.55061 0.90752 0.94561 0.76110 0.05780 0.20730 0.23125 1.17437 0.81407 0.75058 0.55395 0.90947 0.93730 0.77176 0.05581 0.19800 0.24296 1.17442 0.81418 0.75537 0.52081 0.91662 0.92038 0.76632 0.07829 0.03926 0.24364 1.17443 0.81417 0.75696 0.52108 0.92729 0.91249 0.75860 0.14123 -0.02482 0.24225 0.51941 0.28047 0.51418 0.26022 0.50714 0.23495 0.51010 0.26726 0.51455 0.23111 0.51579 0.24232 0.47154 0.16616 0.48693 0.15540 0.51593 0.25775 0.51607 0.25859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.452098 -0.464248 -0.099957 -0.334097 -0.561574 0.321121 0.280480 -0.402528 -0.408274 -0.229282 -0.223679 0.200129 0.225598 0.257910 0.222642 0.254339 0.241891 0.362300 0.357671 0.226318 0.225338 0.00000 -3.08836346e-02 -5.17408955e-01 -1.06455797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0785 -1.3151 -2.7058 3.0095 -58.7212 -59.1722 -67.1672 7.3609 7.8626 -0.4063 2.9657 2.5147 -5.4804 7.3609 7.8626 -0.4063 22.6964 -9.8188 -0.6165 4.5361 -30.1959 -7.0350 -3.3067 -4.8546 -6.2724 2.3352 -1270.5531 -573.0023 -166.1647 101.3091 49.5888 36.1831 18.5866 -9.5536 4.3616 -286.8774 -267.8057 -139.7245 -8.3112 18.3523 13.1409 0 -498.7534276 3.821E-9 6.995E-5 2.2049309,1.8695976,-4.0745285,5.4726789,5.8456602,-0.3020512 C01 [X(C9H10O2)] -0.0308836 -0.517409 -1.064558 @ -0.000014643 -0.000050137 -0.000160853 0.000141758 0.000091734 0.000125554 -0.000134069 0.000120750 0.000224942 0.000029988 -0.000127993 0.000030936 0.000073531 -0.000065147 0.000018496 -0.000118268 0.000045560 0.000067287 -0.000020973 -0.000074972 -0.000017208 0.000085491 -0.000019651 0.000003944 0.000117624 -0.000018496 -0.000017270 -0.000078710 -0.000012891 -0.000011920 -0.000060982 0.000072819 -0.000018519 0.000028448 -0.000065021 -0.000043171 -0.000015423 0.000046862 -0.000099007 -0.000041289 -0.000008932 -0.000016899 0.000037729 0.000050143 -0.000034086 -0.000022160 0.000004515 0.000018732 -0.000022986 0.000016495 0.000016580 0.000102517 -0.000022567 0.000019993 -0.000091515 0.000010273 -0.000104084 0.000004159 0.000003268 -0.000004443 -0.000000226 0.000003387 0.000000997 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000020758 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26247.inp" -scrdir="/scratch/" chk=000020758-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 000020758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000237 0.000075 0.021487 0.004138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.356038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.8588629229 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673607 0.000000 1.464074 2.521309 0.000000 2.482797 1.481940 1.574925 0.000000 2.456464 3.713987 1.553140 2.481629 0.000000 3.179799 2.465983 2.430751 1.516352 2.419067 0.000000 3.172844 3.564796 2.421783 2.407855 1.523082 1.416569 0.000000 4.374381 3.078871 3.800989 2.631878 3.757851 1.407473 2.462273 0.000000 4.373565 4.781804 3.796700 3.740602 2.650289 2.447220 1.409181 2.853760 0.000000 5.304385 4.426153 4.790393 3.882485 4.331417 2.428087 2.823349 1.415873 2.462120 0.000000 5.302939 5.120757 4.786466 4.308176 3.900811 2.805294 2.435423 2.456967 1.416776 1.416868 0.000000 2.101425 3.088393 1.108386 2.238871 2.227694 3.358052 3.351859 4.711162 4.711297 5.755225 5.752793 0.000000 3.382282 2.127771 2.221553 1.110330 3.031771 2.181484 3.043387 3.091232 4.317691 4.347768 4.835814 2.427252 0.000000 2.497115 4.405202 2.188554 3.383067 1.103431 3.272505 2.207254 4.533806 2.971486 4.943538 4.312825 2.783692 4.054339 0.000000 3.356723 4.422428 2.204162 3.037568 1.108224 3.062056 2.184282 4.346406 3.103146 4.867708 4.366573 2.417360 3.215122 1.787438 0.000000 4.827574 2.927389 4.324035 2.913628 4.595232 2.177950 3.453532 1.095183 3.948741 2.189999 3.454109 5.141489 3.222261 5.411975 5.172620 0.000000 4.844134 5.688022 4.332506 4.590297 2.943289 3.445836 2.183017 3.949828 1.096120 3.454449 2.184637 5.156439 5.150027 2.945825 3.234533 5.044753 0.000000 0.998990 1.989773 1.991183 2.354545 3.155535 3.126798 3.511839 4.109910 4.702996 5.159213 5.404062 2.648941 3.308228 3.356558 4.081080 4.363941 5.334421 0.000000 3.186249 0.990049 2.967995 2.042161 4.331099 3.282836 4.371077 3.879607 5.647171 5.272965 6.012079 3.201811 2.250689 5.053669 4.896280 3.579903 6.536106 2.527536 0.000000 6.281131 5.159778 5.823066 4.798817 5.426100 3.424881 3.919054 2.180654 3.450683 1.095792 2.179055 6.780153 5.199209 6.025137 5.946021 2.525412 4.353612 6.039464 5.964007 0.000000 6.280642 6.192446 5.818565 5.403199 4.815928 3.901367 3.429616 3.446164 2.179290 2.177895 1.096107 6.777603 5.911986 5.099742 5.214446 4.356279 2.512406 6.408078 7.093097 2.501750 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,5,7,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21OOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5s6;s6;s7;s8;s9s10;s3;s4;s5;s5;s8;s9;s1;s2;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0152872 0.9317062 0.7056886 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= 3741 NPrTT= 19176 LenC2= 3615 LenP2D= 13066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.25D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.566511843567 -498.607208454689 -0.040696611122 -498.740685826602 -0.133477371913 -498.749892512468 -0.009206685866 -498.753154073415 -0.003261560948 -498.753385693187 -0.000231619772 -498.753406493193 -0.000020800006 -498.753407610445 -0.000001117251 -498.753427394393 -0.000019783949 -498.753427494354 -0.000000099961 -498.753427495343 -0.000000000989 -498.753427513534 -0.000000018190 -498.753427514416 -0.000000000882 -498.753427514487 -0.000000000071 -498.753427514497 -0.000000000010 -498.753427514499 -0.000000000003 -498.753427514 16 4.963024781800e+02 -2.361954632378e+03 7.680398637610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 1.97D+02 7.61D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 4.14D+01 1.29D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.32D-01 6.57D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 4.80D-05 7.49D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 8.29D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.06D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.02D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.736 0.529 107.035 -9.706 0.088 60.800 208.969 2.098 211.603 -22.432 -0.722 101.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.300S 2017-04-25T14:03:07.000+02:00 -18.78682 -18.74099 -9.96776 -9.95057 -9.91111 -9.90786 -9.90612 -9.90512 -9.90452 -9.90380 -9.89900 -0.95469 -0.90930 -0.78986 -0.73023 -0.68464 -0.64342 -0.62872 -0.55076 -0.52857 -0.51921 -0.47889 -0.45903 -0.44383 -0.41637 -0.40369 -0.38532 -0.37577 -0.36014 -0.34922 -0.33458 -0.31946 -0.31082 -0.29865 -0.29062 -0.26989 -0.25022 -0.22243 -0.21451 -0.20528 -0.04412 -0.03389 0.02070 0.07418 0.09282 0.09565 0.10413 0.12252 0.12590 0.13562 0.13917 0.14258 0.15658 0.15783 0.17678 0.19369 0.20215 0.21285 0.22313 0.23157 0.25091 0.26795 0.27995 0.30426 0.30632 0.32150 0.32814 0.33137 0.33943 0.35832 0.36631 0.37236 0.38807 0.40127 0.41447 0.41749 0.42423 0.42974 0.43330 0.44916 0.45774 0.49667 0.50973 0.53749 0.54576 0.57122 0.59630 0.61980 0.63241 0.65234 0.66409 0.69783 0.71079 0.72190 0.76789 0.81296 0.82616 0.84589 0.92020 0.92401 0.93053 0.94977 0.96875 0.98437 1.00129 1.01288 1.04071 1.08366 1.10167 1.12924 1.15451 1.17451 1.20919 1.28043 1.29034 1.40226 1.46091 1.65822 1.74627 22.29673 22.51032 22.54275 22.58303 22.60928 22.66288 22.68994 22.69632 22.79545 41.47388 41.53651 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 O O C C C C C C C C C H H H H H H H H H H -0.452115 -0.464233 -0.099853 -0.334179 -0.561600 0.321128 0.280470 -0.402513 -0.408270 -0.229266 -0.223690 0.200097 0.225617 0.257921 0.222648 0.254333 0.241887 0.362297 0.357671 0.226310 0.225341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.089818 -0.106563 0.100244 -0.108562 -0.081031 0.321128 0.280470 -0.148180 -0.166383 -0.002956 0.001651 0.00000 2.63320232e-02 4.77831598e-01 -1.08301820e+00 1.21736026e+02 5.28520685e-01 1.07034532e+02 -9.70584146e+00 8.82613375e-02 6.08000066e+01 -3.3193 -0.0003 -0.0002 0.0006 3.6803 9.1355 73.5888 122.9168 179.2869 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 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