Gaussian 09 GINC-KIMIK2025 CBGUSER 000251182 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21952.inp" -scrdir="/scratch/" chk=000251182.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 000251182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 5 8 8 10 9 21 5 6 11 12 9 13 7 14 15 8 16 17 18 19 20 22 23 24 1.4482 1.4502 1.4236 1.4447 1.4324 0.982 1.533 1.533 1.1055 1.1087 1.5388 1.1133 1.5302 1.1072 1.1074 1.5294 1.1119 1.1056 1.1058 1.1066 1.1051 1.0962 1.095 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 8 9 5 5 5 6 6 11 1 1 1 4 4 9 4 4 4 7 7 14 6 6 6 8 8 16 1 1 1 2 2 7 3 3 3 5 5 19 2 2 2 22 22 23 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 10 21 6 11 12 11 12 12 4 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 2 7 18 7 18 18 5 19 20 19 20 20 22 23 24 23 24 24 115.3774 114.8853 109.6316 110.2314 110.2548 109.814 110.5213 109.5209 106.4246 110.8564 102.7949 107.5305 112.6956 111.6275 110.8801 110.4074 109.9933 110.3138 109.797 110.3604 105.8742 110.6623 110.5134 111.3586 108.601 109.9901 105.5631 103.9349 112.8696 107.5641 104.5519 111.7544 115.5864 110.027 109.7287 103.0931 111.0245 112.4952 110.1849 102.4357 109.9283 110.2719 110.9685 111.2936 111.5816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 10 10 10 8 8 8 21 21 21 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 10 10 10 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 9 13 2 7 18 1 7 18 22 23 24 5 19 20 1 9 13 1 9 13 1 9 13 7 14 15 7 14 15 7 14 15 3 19 20 3 19 20 3 19 20 8 16 17 8 16 17 8 16 17 1 2 18 1 2 18 1 2 18 54.7093 175.3682 -67.565 -165.3978 -52.7158 75.977 -61.7639 179.6749 53.9436 177.3765 59.3589 -64.0767 -65.0828 57.3553 174.7267 -55.6752 -170.2713 64.1795 -177.967 67.4368 -58.1123 65.0766 -49.5196 -175.0687 56.0959 177.422 -66.1509 178.2305 -60.4434 55.9837 -64.8313 56.4948 172.9219 89.3793 -32.2901 -156.2954 -151.2332 87.0974 -36.9079 -25.2802 -146.9496 89.0451 -53.3577 66.9791 -176.0263 -174.8003 -54.4634 62.5311 68.8617 -170.8015 -53.8069 50.9071 163.2108 -73.5016 -70.5648 41.739 165.0266 174.3689 -73.3273 49.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3778 LenP2D= 13341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.14D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00542 0.00578 0.00743 0.00905 0.01186 0.01383 0.02550 0.02794 0.04065 0.04116 0.04551 0.04858 0.05132 0.05441 0.05462 0.05705 0.05944 0.06102 0.07728 0.07886 0.07933 0.08089 0.08558 0.09055 0.09960 0.10027 0.10566 0.11537 0.11758 0.13712 0.14200 0.14740 0.15730 0.15980 0.16047 0.16615 0.18473 0.19237 0.21207 0.21968 0.25969 0.27677 0.28439 0.28792 0.29349 0.30011 0.32198 0.32449 0.32707 0.32760 0.32873 0.32895 0.33019 0.33060 0.33104 0.33301 0.34054 0.34137 0.34381 0.35609 0.36880 0.39053 0.40754 0.44331 0.50702 RFO step: Lambda=-1.08504518D-07. 1 2 0.00073349 0.00000037 0.00000042 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.81363 2.80943 2.69861 2.77981 2.76679 1.87761 2.90813 2.92659 2.09280 2.09339 2.89700 2.10598 2.92621 2.08851 2.09710 2.89294 2.08906 2.08825 2.11886 2.09989 2.08448 2.07965 2.08705 2.09768 1.94531 1.99141 1.84793 1.92771 1.91207 1.89953 1.92800 1.91611 1.87957 1.91986 1.82142 1.88957 1.99710 1.92221 1.90882 1.93754 1.92578 1.90682 1.91849 1.91115 1.86248 1.92395 1.93116 1.93917 1.87752 1.90558 1.88491 1.89140 1.92410 1.86572 1.89729 1.93896 1.94568 1.93748 1.93820 1.85030 1.90384 1.92820 1.90531 1.84444 1.93636 1.93655 1.92046 1.91477 1.91042 1.06511 -3.06801 -1.03607 3.13345 -1.07527 1.04226 -1.14064 3.05121 0.90407 -3.01035 1.19175 -0.93596 -0.84731 1.27393 -2.94184 -0.98199 -3.02534 1.09937 -3.10956 1.13027 -1.02821 1.12270 -0.92065 -3.07913 0.92844 3.05980 -1.18098 3.04659 -1.10523 0.93717 -1.16631 0.96506 3.00746 0.99358 -1.14766 3.04111 3.09262 0.95138 -1.14304 -1.02493 3.11702 1.02260 -0.93351 1.14112 -3.04840 -3.06911 -0.99449 1.09919 1.17334 -3.03521 -0.94154 0.99558 3.06645 -1.07363 -1.11150 0.95937 3.10247 3.13039 -1.08193 1.06118 -0.00005 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00007 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00012 -0.00001 0.00001 -0.00009 -0.00010 0.00003 -0.00009 -0.00007 -0.00003 0.00003 -0.00010 0.00005 -0.00012 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00026 -0.00001 -0.00005 -0.00014 -0.00005 0.00009 0.00006 0.00006 -0.00001 0.00027 -0.00006 -0.00011 0.00001 0.00007 -0.00019 -0.00001 0.00011 -0.00006 -0.00005 0.00000 0.00001 0.00021 0.00013 -0.00007 -0.00002 -0.00021 -0.00005 -0.00018 0.00018 0.00008 -0.00020 0.00002 0.00009 0.00003 -0.00014 0.00014 0.00009 -0.00025 0.00013 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00054 -0.00043 -0.00072 0.00122 0.00098 0.00125 0.00015 0.00014 0.00015 0.00017 0.00017 0.00017 -0.00103 -0.00099 -0.00083 0.00000 -0.00011 0.00008 0.00005 -0.00007 0.00013 0.00004 -0.00008 0.00012 0.00021 0.00021 0.00026 0.00009 0.00009 0.00014 0.00015 0.00015 0.00020 0.00036 0.00046 0.00040 0.00066 0.00075 0.00069 0.00061 0.00070 0.00064 -0.00005 0.00014 0.00012 -0.00014 0.00005 0.00003 -0.00012 0.00006 0.00004 -0.00059 -0.00082 -0.00087 -0.00086 -0.00109 -0.00114 -0.00068 -0.00091 -0.00096 -0.00007 0.00000 -0.00009 -0.00008 0.00013 0.00004 0.00008 0.00000 0.00003 -0.00004 -0.00002 0.00005 -0.00004 -0.00004 0.00002 0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00019 -0.00020 0.00036 -0.00007 -0.00010 0.00016 0.00002 -0.00005 0.00005 0.00011 -0.00016 0.00027 0.00010 -0.00015 -0.00017 -0.00008 0.00008 -0.00016 0.00004 0.00005 0.00007 0.00002 -0.00009 0.00011 0.00002 -0.00006 0.00000 -0.00024 0.00019 -0.00012 0.00008 -0.00002 0.00010 -0.00016 0.00011 0.00014 -0.00013 0.00016 -0.00011 0.00003 0.00004 -0.00003 0.00011 -0.00002 -0.00012 -0.00002 0.00007 -0.00008 0.00011 0.00018 0.00033 -0.00011 -0.00025 -0.00041 0.00181 0.00164 0.00179 0.00049 0.00028 0.00029 -0.00024 -0.00019 0.00007 -0.00016 -0.00010 0.00016 -0.00025 -0.00019 0.00007 0.00010 0.00016 0.00020 -0.00006 0.00000 0.00004 -0.00002 0.00003 0.00007 -0.00052 -0.00046 -0.00034 -0.00043 -0.00037 -0.00025 -0.00068 -0.00062 -0.00050 0.00004 0.00002 0.00003 -0.00004 -0.00006 -0.00005 -0.00018 -0.00020 -0.00019 -0.00006 -0.00019 -0.00010 0.00003 -0.00010 -0.00001 0.00005 -0.00008 0.00002 -0.00018 -0.00001 -0.00008 -0.00017 0.00004 0.00007 0.00000 -0.00007 0.00001 -0.00001 -0.00012 0.00010 -0.00016 -0.00005 0.00003 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00004 0.00002 0.00002 0.00005 0.00008 -0.00021 0.00031 -0.00021 -0.00015 0.00025 0.00008 0.00000 0.00004 0.00038 -0.00022 0.00016 0.00011 -0.00008 -0.00036 -0.00009 0.00019 -0.00022 -0.00001 0.00005 0.00009 0.00024 0.00004 0.00004 -0.00001 -0.00027 -0.00005 -0.00042 0.00037 -0.00004 -0.00011 0.00000 0.00019 -0.00012 -0.00003 0.00028 -0.00004 -0.00010 0.00002 0.00005 -0.00002 0.00001 0.00013 -0.00005 -0.00011 -0.00057 -0.00036 -0.00080 0.00133 0.00116 0.00157 0.00003 -0.00011 -0.00027 0.00199 0.00181 0.00196 -0.00055 -0.00071 -0.00053 -0.00024 -0.00030 0.00015 -0.00011 -0.00017 0.00029 -0.00021 -0.00027 0.00019 0.00031 0.00037 0.00045 0.00004 0.00009 0.00018 0.00013 0.00019 0.00027 -0.00015 0.00000 0.00006 0.00024 0.00039 0.00045 -0.00007 0.00009 0.00014 -0.00001 0.00016 0.00015 -0.00018 -0.00001 -0.00002 -0.00031 -0.00014 -0.00015 -0.00065 -0.00101 -0.00096 -0.00083 -0.00119 -0.00115 -0.00063 -0.00099 -0.00094 2.81344 2.80942 2.69853 2.77965 2.76683 1.87768 2.90813 2.92652 2.09281 2.09338 2.89688 2.10607 2.92605 2.08846 2.09714 2.89294 2.08906 2.08830 2.11884 2.09986 2.08452 2.07967 2.08707 2.09773 1.94539 1.99121 1.84824 1.92750 1.91192 1.89978 1.92808 1.91611 1.87961 1.92024 1.82120 1.88974 1.99721 1.92213 1.90846 1.93745 1.92597 1.90660 1.91848 1.91120 1.86256 1.92418 1.93120 1.93921 1.87752 1.90531 1.88486 1.89098 1.92447 1.86568 1.89717 1.93896 1.94586 1.93736 1.93817 1.85058 1.90380 1.92811 1.90533 1.84450 1.93634 1.93656 1.92059 1.91472 1.91031 1.06454 -3.06836 -1.03688 3.13477 -1.07412 1.04383 -1.14061 3.05110 0.90380 -3.00836 1.19356 -0.93400 -0.84785 1.27322 -2.94237 -0.98223 -3.02564 1.09952 -3.10967 1.13010 -1.02792 1.12250 -0.92092 -3.07894 0.92875 3.06017 -1.18053 3.04663 -1.10513 0.93735 -1.16618 0.96524 3.00773 0.99343 -1.14766 3.04117 3.09285 0.95177 -1.14259 -1.02500 3.11710 1.02274 -0.93352 1.14127 -3.04825 -3.06929 -0.99450 1.09916 1.17304 -3.03535 -0.94169 0.99493 3.06544 -1.07459 -1.11233 0.95818 3.10133 3.12976 -1.08292 1.06023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000018 0.003284 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.214482e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 5 8 8 10 9 21 5 6 11 12 9 13 7 14 15 8 16 17 18 19 20 22 23 24 1.4889 1.4867 1.428 1.471 1.4641 0.9936 1.5389 1.5487 1.1075 1.1078 1.533 1.1144 1.5485 1.1052 1.1097 1.5309 1.1055 1.1051 1.1213 1.1112 1.1031 1.1005 1.1044 1.11 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 8 9 5 5 5 6 6 11 1 1 1 4 4 9 4 4 4 7 7 14 6 6 6 8 8 16 1 1 1 2 2 7 3 3 3 5 5 19 2 2 2 22 22 23 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 10 10 10 8 8 8 21 21 21 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 1 1 1 4 4 4 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 10 10 10 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 9 13 2 7 18 1 7 18 22 23 24 5 19 20 1 9 13 1 9 13 1 9 13 7 14 15 7 14 15 7 14 15 3 19 20 3 19 20 3 19 20 8 16 17 8 16 17 8 16 17 1 2 18 1 2 18 1 2 61.0262 -175.7839 -59.3627 179.5332 -61.6087 59.7171 -65.3537 174.8217 51.7993 -172.4802 68.2821 -53.6264 -48.5471 72.9908 -168.5549 -56.264 -173.3393 62.989 -178.1648 64.7598 -58.9119 64.326 -52.7493 -176.421 53.1955 175.3138 -67.6652 174.5568 -63.3249 53.6961 -66.8248 55.2936 172.3146 56.9278 -65.7561 174.2426 177.1939 54.5099 -65.4914 -58.7242 178.5918 58.5905 -53.4863 65.3811 -174.6603 -175.8472 -56.9798 62.9787 67.2276 -173.905 -53.9464 57.0428 175.6948 -61.5143 -63.6843 54.9677 177.7586 179.3579 -61.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263669 0.000000 3.047459 5.200374 0.000000 2.455251 4.060446 3.743909 0.000000 1.448197 3.598099 2.434997 1.533018 0.000000 2.890537 3.690141 4.930472 1.533042 2.515115 0.000000 2.483187 2.336670 5.265313 2.515498 2.927045 1.530207 0.000000 1.450206 1.423633 4.381028 2.905368 2.449604 2.516407 1.529428 0.000000 2.334997 4.549268 1.432364 2.557031 1.538795 3.894745 4.282841 3.701162 0.000000 2.760679 1.444653 5.149646 5.040319 4.184756 4.902410 3.691231 2.417570 4.842827 0.000000 3.409358 5.140258 3.934001 1.105481 2.178450 2.181861 3.481355 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85938 0.94027 0.90253 0.96165 1.18559 1.29357 0.14493 0.41776 0.44756 1.13234 0.85938 0.94470 0.89322 1.19374 0.99653 1.24682 0.38637 0.18328 0.42621 1.13229 0.85954 0.94365 0.89166 1.15345 1.08614 1.22175 0.39647 0.30205 0.44155 1.17425 0.81424 0.72415 0.61639 0.89638 0.87174 0.90978 0.16550 0.09215 0.17321 1.17444 0.81405 0.75000 0.52052 0.76304 0.86336 0.92879 -0.03751 0.05354 0.15858 1.17426 0.81427 0.72126 0.62353 0.85791 0.90235 0.90970 0.04978 0.19744 0.18573 1.17425 0.81420 0.72620 0.61207 0.89590 0.85854 0.92667 0.14217 0.07959 0.19440 1.17454 0.81403 0.76441 0.50339 0.70668 0.87569 0.90782 0.02179 0.03999 0.16399 1.17439 0.81416 0.74682 0.62643 0.92418 0.81996 0.85401 0.19923 0.12923 0.10750 1.17432 0.81429 0.75169 0.65340 0.98018 0.71395 0.95941 0.20880 0.06729 0.18782 0.51281 0.27651 0.51063 0.27953 0.51324 0.26907 0.51462 0.26006 0.51413 0.28258 0.50588 0.26492 0.51210 0.26792 0.52071 0.28846 0.51257 0.27102 0.51593 0.27232 0.49230 0.16314 0.51644 0.25387 0.51480 0.25029 0.52017 0.28102 1.0065 0.9546 0.8743 1.6397 -72.0181 -55.1435 -60.1118 -6.3196 4.5294 -0.5552 -9.5937 7.2810 2.3127 -6.3196 4.5294 -0.5552 49.3222 -18.4456 -5.1711 17.8786 13.9381 -8.7747 6.9839 -2.9591 -1.9037 -1.6289 -1380.9724 -807.8659 -139.0188 -95.6603 30.8850 4.7346 -14.7265 -3.9130 -7.3018 -347.1531 -227.3884 -161.4781 9.5284 -8.4451 2.9368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363823 0.000000 2.772781 4.871877 0.000000 2.480409 4.228065 3.862170 0.000000 1.488907 3.697320 2.470479 1.538915 0.000000 2.917570 3.772617 4.999766 1.548686 2.536147 0.000000 2.475632 2.405241 5.123594 2.552658 2.940982 1.548481 0.000000 1.486685 1.428045 4.131201 2.935336 2.458984 2.526084 1.530877 0.000000 2.387295 4.745383 1.464121 2.582547 1.533029 3.929748 4.334077 3.747150 0.000000 2.906842 1.471014 4.730497 5.188830 4.266238 4.957349 3.759339 2.432839 5.046394 0.000000 3.437432 5.275852 4.218651 1.107461 2.176133 2.196430 3.515397 3.926085 2.874804 6.172056 0.000000 2.751997 4.433484 4.119285 1.107773 2.167063 2.187928 2.852213 3.366734 2.771138 5.463268 1.788651 0.000000 2.121053 3.987311 2.715565 2.188817 1.114435 2.809040 3.318156 2.686285 2.173768 4.384191 2.512953 3.095640 0.000000 3.904071 4.580096 5.947774 2.193101 3.497842 1.105192 2.187576 3.484929 4.755304 5.878194 2.562749 2.501261 3.833760 0.000000 3.373244 4.137776 5.220167 2.182505 2.835886 1.109739 2.185546 2.826479 4.288637 5.163444 2.487049 3.096915 2.654805 1.777173 0.000000 2.722657 2.588136 5.361926 2.851719 3.355476 2.197069 1.105484 2.141884 4.513969 4.007476 3.876466 2.706802 4.009071 2.517322 3.105930 0.000000 3.427327 2.669203 6.093785 3.518440 3.933082 2.202572 1.105056 2.162501 5.380727 4.021343 4.366018 3.873649 4.118219 2.562303 2.501115 1.788333 0.000000 2.106299 2.109283 4.241733 3.306893 2.669938 2.808743 2.204044 1.121250 4.014145 2.660045 4.100473 4.015359 2.408705 3.834202 2.652500 3.094108 2.535007 0.000000 2.659347 4.899092 2.132425 2.787829 2.167674 4.183248 4.473026 4.064344 1.111214 5.312275 3.187835 2.514959 3.090300 4.860153 4.784050 4.377164 5.571437 4.591205 0.000000 3.368984 5.723449 2.061909 2.891252 2.179473 4.327046 5.041122 4.602874 1.103057 6.043451 2.745482 3.178427 2.505601 5.052863 4.550383 5.296725 6.056821 4.724731 1.804543 0.000000 2.259927 4.085448 0.993588 3.975788 2.524780 4.902296 4.725768 3.565580 1.981639 3.819534 4.560171 4.192017 2.836135 5.894385 5.174736 4.923565 5.648010 3.758240 2.442878 2.861185 0.000000 3.895447 2.061545 5.713305 6.136662 5.307587 5.802194 4.458032 3.330208 6.055997 1.100503 7.158095 6.319601 5.472621 6.636953 6.052464 4.564599 4.556658 3.618708 6.221976 7.082264 4.763843 0.000000 2.656277 2.131935 3.960198 5.120865 4.009283 5.220629 4.187746 2.786633 4.467066 1.104419 6.074511 5.306375 4.237032 6.182828 5.509164 4.322627 4.688367 3.111097 4.676132 5.497322 2.988971 1.806544 0.000000 3.279495 2.136379 4.854678 5.408119 4.402250 5.099391 4.068716 2.679395 5.264943 1.110046 6.285835 5.883957 4.234038 6.079661 5.063965 4.574964 4.215858 2.418303 5.739150 6.153504 4.029828 1.807551 1.807970 0.000000 1.5150068 1.0900125 0.6678075 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3780 LenP2D= 13321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.938766889697 -499.988581879981 -0.049814990283 -500.136911669495 -0.148329789515 -500.142931933352 -0.006020263857 -500.145709642073 -0.002777708720 -500.145758537616 -0.000048895544 -500.145765639540 -0.000007101924 -500.145795961720 -0.000030322180 -500.145796070976 -0.000000109256 -500.145796112583 -0.000000041607 -500.145796138182 -0.000000025599 -500.145796141405 -0.000000003223 -500.145796141445 -0.000000000039 -500.145796141456 -0.000000000011 -500.145796141451 0.000000000005 -500.145796141 15 4.982094108468e+02 -2.355573962337e+03 7.646209075307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95995385e-01 3.75550537e-01 3.43985827e-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 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001106156 -0.008262400 -0.005886970 0.013133072 0.010254814 -0.000431165 -0.015736974 -0.019006244 0.012848819 -0.003382735 0.004329928 0.000062593 -0.011983491 0.004137701 -0.011713768 0.000127114 0.012734064 0.000072387 0.003765378 0.004616447 0.001291703 0.011476206 0.000279095 -0.016189219 -0.006281719 0.008882687 0.003948405 0.004086984 -0.000440287 -0.009450014 -0.001390009 -0.001090893 0.001805196 0.000588384 -0.002134819 0.000141394 -0.007030763 0.003396971 -0.001231426 0.000300990 -0.000357669 0.000461306 -0.001116162 -0.001425698 0.001590847 -0.003114187 -0.004247728 0.003694841 -0.000262082 -0.001803069 0.002421904 0.001526557 0.004049045 0.008488074 0.004134998 0.007024222 -0.002907605 0.004155393 0.003354961 -0.001609391 0.005111886 -0.004032978 0.001283656 0.002165618 -0.008106549 0.001161526 -0.003485971 -0.006075894 0.000203549 0.002105360 -0.006075706 0.009943357 0.019006244 0.006400913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.159144044802 -500.159183779600 -0.000039734798 -500.159183047311 0.000000732289 -500.159204708745 -0.000021661433 -500.159204867343 -0.000000158598 -500.159204865867 0.000000001476 -500.159204884845 -0.000000018978 -500.159204886165 -0.000000001320 -500.159204886206 -0.000000000041 -500.159204886197 0.000000000009 -500.159204886 10 4.977628505520e+02 -2.346677814231e+03 7.603504159786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.772573 -18.766568 -18.746796 -9.997639 -9.953344 -9.939328 -9.937748 -9.906739 -9.904078 -9.898944 -0.968721 -0.925048 -0.904721 -0.732590 -0.708021 -0.643434 -0.611206 -0.562109 -0.551936 -0.516663 -0.462062 -0.451176 -0.430966 -0.426993 -0.409718 -0.391836 -0.385013 -0.369172 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15.958429 15.957184 15.956302 2.369255 2.479610 2.659964 1.478676 1.617068 1.630260 1.582301 1.646531 1.629144 1.193249 1.438837 1.312094 1.735214 1.226668 1.095062 1.223752 1.181823 1.229862 1.372280 1.435088 1.521441 1.288985 1.370712 1.213523 2.047110 2.105447 2.051363 2.263962 2.193810 2.225424 1.901753 1.801372 1.318355 1.490963 1.384633 1.753140 1.169700 1.167191 1.336671 1.643433 1.440819 1.573365 1.126401 1.584734 1.314881 1.133085 1.316124 1.583305 1.865366 1.292722 1.529350 1.747494 1.384774 1.405523 1.617785 1.534011 1.607534 1.430583 1.375095 2.252870 1.296821 2.121217 1.878443 1.959440 2.018622 1.587265 2.530142 1.700504 2.275878 1.792906 2.145779 2.148578 2.107377 1.728130 1.966627 2.374662 2.453034 2.581213 2.662466 2.810991 2.744239 2.956875 2.924557 2.944853 2.795188 2.853278 2.985879 3.061319 2.733327 2.704361 2.887167 2.975914 2.630431 2.633281 2.723393 2.698285 2.728464 2.619857 2.661063 2.704129 2.875696 3.192662 2.805344 2.829642 2.992959 4.803174 5.190192 5.279462 57.408397 57.400940 57.403619 57.406043 57.387949 57.369423 57.391943 105.851051 105.843598 105.846268 4.977628505520D+02 PT744.400S Fri Feb 9 14:05:18 2018 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.285577 -0.262605 -0.428564 -0.437787 0.011200 -0.436228 -0.423995 0.027665 -0.395898 -0.511157 0.210676 0.209845 0.217690 0.225320 0.203292 0.229206 0.219973 0.190828 0.216410 0.211745 0.344558 0.229692 0.234911 0.198802 0.00000 -9.93933 -9.93775 -9.90674 -9.90408 -9.89894 -0.96872 -0.92505 -0.90472 -0.73259 -0.70802 -0.64343 -0.61121 -0.56211 -0.55194 -0.51666 -0.46206 -0.45118 -0.43097 -0.42699 -0.40972 -0.39184 -0.38501 -0.36917 -0.36220 -0.35606 -0.33402 -0.32278 -0.30513 -0.29924 -0.27999 -0.27492 -0.26516 -0.22296 -0.21301 -0.20881 0.03795 0.05086 0.08030 0.08740 0.09414 0.10212 0.10809 0.11902 0.12426 0.13606 0.14459 0.15389 0.16048 0.16849 0.17028 0.17851 0.18829 0.19366 0.19504 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85934 0.94170 0.92619 0.94773 1.19903 1.25752 0.17624 0.43426 0.43319 1.13238 0.85935 0.94596 0.90653 1.15477 0.99276 1.27191 0.37078 0.19159 0.43503 1.13236 0.85948 0.94738 0.90600 1.11163 1.00992 1.31415 0.34253 0.30142 0.51766 1.17427 0.81425 0.72394 0.61728 0.88728 0.86497 0.91647 0.14106 0.08330 0.18180 1.17447 0.81404 0.74732 0.52712 0.76762 0.85675 0.91491 -0.01121 0.06671 0.15502 1.17429 0.81427 0.72161 0.63315 0.84684 0.90036 0.90822 0.05046 0.20024 0.17699 1.17426 0.81421 0.72660 0.61332 0.89588 0.85348 0.92670 0.14610 0.06896 0.19108 1.17459 0.81400 0.76130 0.51449 0.69859 0.86248 0.90634 0.01917 0.02661 0.17153 1.17440 0.81417 0.74287 0.62093 0.92982 0.72654 0.93504 0.16270 0.05878 0.18550 1.17437 0.81431 0.74904 0.66793 0.97460 0.72169 0.93286 0.21548 0.07671 0.17792 0.51157 0.28544 0.51061 0.28095 0.51373 0.27959 0.51462 0.25871 0.51300 0.28852 0.50876 0.26465 0.51135 0.26983 0.51448 0.32049 0.51230 0.29294 0.51526 0.27812 0.48120 0.16796 0.51393 0.25223 0.51224 0.25690 0.51248 0.28771 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.307626 -0.261059 -0.442532 -0.404620 -0.012774 -0.426428 -0.410600 0.050887 -0.350752 -0.504904 0.202983 0.208449 0.206679 0.226671 0.198476 0.226583 0.218820 0.165027 0.194763 0.206615 0.350836 0.233835 0.230858 0.199811 0.00000 3.70228477e-01 8.23284737e-01 4.71504604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9410 2.0926 1.1984 2.5886 -68.1836 -58.4419 -61.0093 -10.0025 3.6620 -0.2246 -5.6387 4.1031 1.5356 -10.0025 3.6620 -0.2246 25.4163 -4.7103 1.6117 32.5458 18.7145 1.6678 4.7467 1.3399 -2.3727 -4.6186 -1242.8249 -877.5637 -125.9938 -78.0112 -14.0001 -29.5017 3.9612 -19.8544 -1.2428 -374.8457 -222.1207 -174.8727 6.9544 -4.6196 6.4198 0 -500.1592049 6.083E-9 2.338E-5 -4.1922095,3.0505227,1.1416868,-7.4366239,2.7226022,-0.1670075 C01 [X(C7H14O3)] 0.3702285 0.8232847 0.4715046 @ -0.000034180 -0.000071104 0.000012870 -0.000044193 -0.000027143 -0.000043568 0.000035559 0.000001439 0.000006652 -0.000014068 0.000016916 -0.000006395 0.000072529 -0.000007923 -0.000058454 0.000021716 0.000011434 -0.000031800 -0.000032467 0.000015846 0.000000775 0.000013764 0.000042170 0.000041484 -0.000000407 0.000017157 0.000030951 0.000001156 0.000057166 -0.000025605 -0.000012637 -0.000009635 0.000011602 0.000001898 0.000011185 0.000006114 -0.000027980 -0.000007193 0.000021420 -0.000002911 -0.000014631 0.000005048 -0.000018681 -0.000011539 0.000010581 -0.000002615 0.000008254 -0.000002495 0.000007375 -0.000005599 0.000006662 0.000004890 -0.000014190 0.000000300 0.000013093 -0.000004828 0.000010586 -0.000006440 0.000010710 -0.000001259 0.000017873 -0.000035945 -0.000007856 0.000019113 0.000013215 0.000006619 -0.000004978 0.000002342 -0.000002670 -0.000007409 0.000001895 0.000008438 132.0731 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000251182 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29637.inp" -scrdir="/scratch/" chk=000251182-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000162 0.000049 0.030855 0.010064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.573959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.4053457633 128 296 128 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 24 24 24 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 0 132.0731 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363824 0.000000 2.772781 4.871877 0.000000 2.480408 4.228065 3.862170 0.000000 1.488906 3.697320 2.470479 1.538915 0.000000 2.917570 3.772618 4.999766 1.548686 2.536147 0.000000 2.475631 2.405241 5.123593 2.552658 2.940983 1.548482 0.000000 1.486685 1.428045 4.131201 2.935336 2.458984 2.526084 1.530876 0.000000 2.387295 4.745384 1.464121 2.582547 1.533029 3.929748 4.334077 3.747150 0.000000 2.906843 1.471014 4.730498 5.188830 4.266239 4.957349 3.759339 2.432839 5.046395 0.000000 3.437431 5.275853 4.218650 1.107462 2.176133 2.196430 3.515398 3.926085 2.874804 6.172056 0.000000 2.751996 4.433484 4.119284 1.107773 2.167063 2.187929 2.852213 3.366734 2.771138 5.463268 1.788652 0.000000 2.121053 3.987311 2.715564 2.188817 1.114435 2.809040 3.318157 2.686286 2.173769 4.384192 2.512952 3.095640 0.000000 3.904071 4.580097 5.947774 2.193101 3.497843 1.105192 2.187577 3.484929 4.755305 5.878195 2.562750 2.501261 3.833761 0.000000 3.373243 4.137776 5.220166 2.182505 2.835886 1.109739 2.185546 2.826478 4.288637 5.163444 2.487049 3.096915 2.654805 1.777173 0.000000 2.722656 2.588136 5.361926 2.851719 3.355477 2.197069 1.105484 2.141884 4.513969 4.007476 3.876467 2.706801 4.009072 2.517323 3.105930 0.000000 3.427327 2.669203 6.093784 3.518439 3.933082 2.202571 1.105055 2.162501 5.380727 4.021343 4.366018 3.873649 4.118218 2.562303 2.501115 1.788333 0.000000 2.106299 2.109282 4.241732 3.306893 2.669938 2.808743 2.204043 1.121250 4.014145 2.660045 4.100473 4.015358 2.408705 3.834203 2.652500 3.094107 2.535007 0.000000 2.659347 4.899092 2.132424 2.787829 2.167673 4.183248 4.473026 4.064343 1.111213 5.312275 3.187835 2.514959 3.090300 4.860154 4.784050 4.377164 5.571437 4.591205 0.000000 3.368984 5.723450 2.061908 2.891253 2.179473 4.327047 5.041122 4.602874 1.103057 6.043451 2.745482 3.178427 2.505601 5.052864 4.550383 5.296726 6.056821 4.724731 1.804543 0.000000 2.259927 4.085448 0.993589 3.975788 2.524779 4.902296 4.725768 3.565580 1.981639 3.819534 4.560170 4.192016 2.836135 5.894385 5.174735 4.923564 5.648009 3.758239 2.442877 2.861184 0.000000 3.895447 2.061545 5.713305 6.136662 5.307587 5.802195 4.458031 3.330208 6.055998 1.100502 7.158095 6.319601 5.472621 6.636954 6.052464 4.564600 4.556658 3.618708 6.221976 7.082264 4.763843 0.000000 2.656277 2.131935 3.960197 5.120865 4.009283 5.220629 4.187746 2.786633 4.467066 1.104419 6.074511 5.306375 4.237032 6.182828 5.509163 4.322627 4.688367 3.111096 4.676131 5.497321 2.988970 1.806544 0.000000 3.279495 2.136378 4.854678 5.408118 4.402250 5.099391 4.068715 2.679395 5.264944 1.110046 6.285835 5.883956 4.234038 6.079661 5.063964 4.574964 4.215858 2.418302 5.739149 6.153504 4.029828 1.807551 1.807970 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:10,6,4,7,9,5,8,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s2s7;s3s5;s2;s4;s4;s5;s6;s6;s7;s7;s8;s9;s9;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5150070 1.0900123 0.6678075 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= 3916 NPrTT= 19558 LenC2= 3780 LenP2D= 13321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.966631450216 -500.012900806209 -0.046269355994 -500.149218663400 -0.136317857191 -500.155816737532 -0.006598074131 -500.159199163606 -0.003382426074 -500.159262473140 -0.000063309534 -500.159272489097 -0.000010015957 -500.159273542117 -0.000001053019 -500.159189183635 0.000084358482 -500.159189301456 -0.000000117821 -500.159189308290 -0.000000006834 -500.159189340657 -0.000000032367 -500.159189341149 -0.000000000492 -500.159189341167 -0.000000000018 -500.159189341173 -0.000000000006 -500.159189341 15 4.977628395896e+02 -2.346677894954e+03 7.603505202596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35172282. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 7.67D+01 1.74D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 8.27D+00 4.46D-01. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 3.28D-02 2.61D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 7.52D-06 3.68D-04. 33 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 3.32D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 1.69D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.665 -4.226 90.283 -0.056 -0.098 67.697 138.916 -4.539 131.486 -3.621 0.153 116.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT680.900S Fri Feb 9 14:08:11 2018 -18.77257 -18.76656 -18.74680 -9.99764 -9.95333 -9.93933 -9.93775 -9.90674 -9.90407 -9.89895 -0.96872 -0.92505 -0.90472 -0.73259 -0.70802 -0.64343 -0.61121 -0.56211 -0.55194 -0.51666 -0.46206 -0.45117 -0.43096 -0.42699 -0.40971 -0.39183 -0.38501 -0.36917 -0.36220 -0.35606 -0.33402 -0.32278 -0.30513 -0.29923 -0.27999 -0.27492 -0.26516 -0.22296 -0.21301 -0.20881 0.03794 0.05086 0.08029 0.08740 0.09414 0.10211 0.10810 0.11901 0.12427 0.13607 0.14458 0.15389 0.16049 0.16849 0.17029 0.17853 0.18830 0.19366 0.19505 0.20049 0.21904 0.22364 0.23113 0.25121 0.25882 0.26290 0.28559 0.29249 0.31259 0.31924 0.32521 0.33864 0.35924 0.37819 0.38403 0.39125 0.40441 0.42437 0.43822 0.44641 0.46324 0.49396 0.52222 0.55473 0.59704 0.65602 0.70001 0.73374 0.77601 0.80923 0.82564 0.84756 0.86926 0.88916 0.90378 0.92730 0.95567 0.97771 1.01057 1.01892 1.03441 1.04714 1.05733 1.07503 1.09080 1.11750 1.11894 1.15621 1.16675 1.17778 1.21092 1.24058 1.25393 1.35685 1.43827 1.66687 1.72106 1.78720 22.41452 22.51133 22.54158 22.57384 22.60765 22.65755 22.65883 41.50116 41.53718 41.56219 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.307748 -0.261117 -0.442549 -0.404365 -0.012780 -0.426621 -0.410554 0.051014 -0.350751 -0.504901 0.202956 0.208397 0.206704 0.226686 0.198530 0.226586 0.218813 0.165022 0.194753 0.206627 0.350807 0.233838 0.230856 0.199800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.307748 -0.261117 -0.091742 0.006987 0.193924 -0.001405 0.034844 0.216036 0.050629 0.159593 0.00000 2.92976063e-01 8.61698993e-01 4.56973654e-01 9.56648312e+01 -4.22629098e+00 9.02825562e+01 -5.55878300e-02 -9.77795199e-02 6.76968887e+01 -6.6767 -0.0011 -0.0009 -0.0003 5.9143 11.7664 78.4215 90.5355 128.4169 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 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 78.2588 90.5154 128.4112 137.1417 160.3870 188.6437 240.5900 273.3654 363.7864 377.6356 430.3801 455.9223 475.4148 494.4125 515.2093 544.5440 787.1578 832.6245 853.5754 876.9889 904.5432 933.5521 959.2431 979.8641 994.2466 1070.0548 1071.4832 1095.6348 1105.9273 1113.2082 1128.3162 1150.3795 1178.4617 1192.9688 1199.0867 1248.8282 1276.9402 1293.8253 1308.3179 1320.7026 1337.8577 1346.8363 1357.8100 1371.2723 1387.6402 1432.9983 1447.2611 1454.8443 1455.3881 1463.3407 1472.9021 1478.4588 2856.3584 2930.5197 2954.0817 2961.9609 2975.3895 2985.1419 3010.0814 3043.1721 3052.4983 3056.8853 3076.5157 3078.3140 3119.4729 3527.1253 2.9676 3.1155 2.8562 2.9162 1.5864 1.9668 2.6224 2.0431 4.2100 4.3198 2.2583 1.8856 2.1320 2.6565 3.0636 1.9283 2.6747 2.1625 2.0389 2.7874 2.1989 4.7492 1.6931 3.1312 3.2205 2.6447 2.8051 1.8115 1.7345 1.3696 2.5456 1.5184 1.5843 1.3322 1.4472 1.2695 1.3015 1.1812 1.2643 1.2056 1.4080 1.4249 1.2870 1.5140 1.3043 1.1727 1.0959 1.0903 1.0523 1.0857 1.0899 1.0540 1.0828 1.0825 1.0372 1.0681 1.0643 1.0606 1.0610 1.0976 1.1010 1.0963 1.0970 1.1026 1.1017 1.0649 0.0107 0.0150 0.0277 0.0323 0.0240 0.0412 0.0894 0.0900 0.3283 0.3630 0.2464 0.2309 0.2839 0.3826 0.4791 0.3369 0.9765 0.8833 0.8752 1.2631 1.0600 2.4386 0.9179 1.7713 1.8757 1.7842 1.8974 1.2812 1.2499 1.0000 1.9094 1.1839 1.2963 1.1171 1.2259 1.1665 1.2504 1.1650 1.2750 1.2389 1.4849 1.5229 1.3980 1.6774 1.4798 1.4188 1.3524 1.3596 1.3132 1.3698 1.3931 1.3574 5.2050 5.4774 5.3328 5.5211 5.5515 5.5686 5.6638 5.9887 6.0442 6.0360 6.1173 6.1562 6.3165 7.8054 6.2041 4.2517 4.6178 1.7639 1.0640 6.1691 0.9905 3.4960 2.7019 2.2103 27.6562 46.7503 70.1408 29.6271 20.5228 4.6963 14.3256 23.1047 39.2373 19.8477 83.2833 43.0774 10.6580 60.5985 116.1992 64.7548 32.9354 5.5976 8.0902 6.3432 29.5480 19.9314 9.3248 33.5830 16.2452 0.9765 3.2205 19.8105 2.0488 23.5188 2.1366 8.5334 2.8728 39.0277 25.8057 10.9260 3.8242 9.8738 10.5863 8.1944 15.8141 11.5493 74.6698 26.6593 62.7333 70.8120 39.7884 40.3172 19.6509 29.0807 48.6618 46.8136 35.0853 48.4969 28.7515 9.6737 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 -0.01 0.04 0.06 0.04 -0.09 0.02 0.21 0.02 -0.02 -0.13 0.00 0.00 -0.09 -0.04 -0.01 0.02 0.02 0.02 0.14 0.01 0.00 0.06 0.04 -0.04 -0.08 -0.03 -0.02 -0.19 -0.04 -0.02 -0.23 0.14 -0.03 -0.14 -0.05 0.04 -0.08 -0.01 0.00 0.03 -0.16 -0.03 0.02 0.14 0.07 0.15 -0.03 0.02 0.26 -0.01 -0.07 0.06 0.20 -0.24 -0.11 -0.01 0.08 -0.27 -0.10 -0.11 0.31 0.01 0.03 -0.15 0.00 0.06 -0.38 -0.13 -0.22 -0.20 -0.01 0.05 0.00 -0.01 -0.01 0.09 0.25 -0.03 -0.03 -0.01 0.02 -0.04 0.00 0.04 0.01 -0.01 0.04 -0.05 0.01 0.02 0.01 -0.02 0.03 0.03 0.02 -0.03 0.08 -0.24 -0.10 -0.08 -0.01 0.04 -0.06 0.00 -0.02 -0.04 0.04 0.08 0.01 0.00 0.02 -0.10 -0.04 0.09 -0.06 0.06 0.00 0.01 -0.01 0.03 0.04 -0.06 0.04 0.03 -0.12 0.03 0.09 0.04 -0.17 0.21 0.28 0.15 -0.07 -0.17 -0.12 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