Gaussian 09 GINC-KIMIK2026 CBGUSER 000017236 EM64L-G09RevD.01 22-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11566.inp" -scrdir="/scratch/" chk=000017236.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 000017236 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 4 10 10 4 5 6 14 15 7 16 8 17 9 18 9 19 20 11 12 13 21 22 23 24 25 1.4315 1.361 1.2228 1.5004 1.3905 1.3905 1.0973 1.0973 1.3949 1.0864 1.3948 1.0865 1.3948 1.0861 1.395 1.0861 1.0861 1.4895 1.498 1.3411 1.095 1.0949 1.0954 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 1 3 3 14 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 12 11 11 11 21 21 22 11 11 24 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 5 6 6 3 14 15 14 15 15 7 16 16 8 17 17 9 18 18 9 19 19 8 20 20 2 11 11 12 13 13 21 22 23 22 23 23 24 25 25 115.6963 119.6755 119.6856 120.6389 109.0533 109.7126 109.7165 110.2256 110.2225 107.8975 119.6782 120.9355 119.3862 119.6788 120.9352 119.3858 120.0028 120.0009 119.9963 120.0017 120.0137 119.9846 119.9995 120.0022 119.9983 125.8754 109.5645 124.56 120.3192 117.3131 122.3676 110.5654 110.5679 111.9289 108.7172 107.4585 107.4663 120.8189 122.6826 116.4985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 16 16 3 3 17 17 5 5 18 18 6 6 19 19 1 1 2 2 10 10 10 13 13 13 10 10 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 4 4 4 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 14 15 2 11 1 14 15 1 14 15 7 16 7 16 8 17 8 17 9 18 9 18 9 19 9 19 8 20 8 20 7 20 7 20 12 13 12 13 21 22 23 21 22 23 24 25 24 25 179.9986 59.1835 -59.1878 -0.0036 -179.9485 -89.9744 30.5262 149.5221 90.0069 -149.4924 -30.4966 179.9922 0.1296 0.011 -179.8516 -179.9859 -0.1277 -0.0047 179.8535 -0.0086 -179.9631 179.8562 -0.0983 -0.0039 179.9601 -179.8644 0.0996 0.0 -179.97 179.9545 -0.0156 0.0063 179.9763 -179.9577 0.0123 -0.0511 179.949 -179.9969 0.0032 -60.2121 60.2427 -179.979 119.7878 -119.7574 0.0209 179.9962 0.002 -0.0036 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4842 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.01D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.00792 0.00904 0.01275 0.01424 0.01625 0.02156 0.02156 0.02157 0.02159 0.02168 0.02187 0.02188 0.02208 0.02216 0.02851 0.02868 0.05680 0.05899 0.06589 0.07201 0.07211 0.10807 0.13817 0.15150 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16057 0.19814 0.21991 0.22000 0.22023 0.22814 0.23917 0.25000 0.25008 0.25057 0.26321 0.29890 0.32662 0.33150 0.33983 0.34060 0.34223 0.34247 0.34267 0.35049 0.35223 0.35257 0.35266 0.35271 0.35310 0.35428 0.37441 0.42291 0.42683 0.45995 0.46480 0.47120 0.48443 0.51228 0.57894 0.85212 RFO step: Lambda=-1.91444042D-06. 1 2 0.00083780 0.00000040 0.00000673 0.00000672 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.84296 2.65055 2.37691 2.84901 2.67924 2.67924 2.08731 2.08730 2.66894 2.07263 2.66895 2.07263 2.67295 2.07035 2.67294 2.07035 2.07072 2.83702 2.86154 2.57358 2.08752 2.08752 2.08442 2.06961 2.07016 2.00807 2.10322 2.10326 2.07671 1.87848 1.87955 1.87955 1.96761 1.96762 1.88717 2.10478 2.08462 2.09378 2.10478 2.08463 2.09378 2.09461 2.09367 2.09490 2.09462 2.09365 2.09491 2.09087 2.09616 2.09616 2.13698 1.93813 2.20808 2.07435 2.04292 2.16591 1.93714 1.93714 1.93291 1.85362 1.90042 1.90042 2.11858 2.10174 2.06286 3.14144 1.01557 -1.01586 -0.00022 -3.14137 -1.57019 0.49997 2.64282 1.57062 -2.64240 -0.49955 3.13672 -0.00297 -0.00411 3.13939 -3.13673 0.00297 0.00410 -3.13938 0.00209 3.14012 -3.14142 -0.00339 -0.00208 -3.14010 3.14141 0.00339 -0.00001 3.13744 -3.13803 -0.00058 0.00000 -3.13745 3.13803 0.00057 -0.00030 3.14131 -3.14143 0.00018 -1.02857 1.02851 3.14157 2.11300 -2.11310 -0.00005 3.14156 0.00000 -0.00001 -3.14157 0.00044 -0.00044 -0.00071 0.00008 0.00004 0.00004 0.00001 0.00001 0.00015 0.00000 0.00015 0.00000 0.00009 0.00002 0.00009 0.00002 0.00003 0.00034 0.00007 0.00004 0.00001 0.00001 0.00008 0.00006 0.00001 0.00006 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00010 0.00009 -0.00019 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00002 0.00013 -0.00011 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00110 -0.00035 -0.00076 0.00008 -0.00013 -0.00014 -0.00019 -0.00019 0.00009 -0.00015 0.00009 -0.00015 -0.00004 -0.00007 -0.00003 -0.00007 -0.00009 0.00012 0.00009 0.00005 -0.00008 -0.00008 -0.00011 -0.00011 -0.00009 0.00033 -0.00010 -0.00010 0.00019 -0.00008 -0.00054 -0.00053 0.00029 0.00029 0.00048 -0.00011 0.00029 -0.00018 -0.00010 0.00029 -0.00018 -0.00001 0.00010 -0.00010 -0.00001 0.00011 -0.00010 0.00003 -0.00002 -0.00002 0.00112 -0.00046 -0.00054 0.00016 0.00036 -0.00052 0.00016 0.00016 0.00025 0.00055 -0.00058 -0.00057 -0.00023 0.00069 -0.00046 0.00000 0.00000 -0.00001 0.00034 -0.00031 -0.00004 -0.00058 0.00050 0.00004 -0.00050 0.00058 0.00030 -0.00005 0.00022 -0.00013 -0.00030 0.00005 -0.00022 0.00013 -0.00028 -0.00011 0.00007 0.00024 0.00029 0.00011 -0.00007 -0.00025 0.00034 0.00024 0.00017 0.00007 -0.00034 -0.00024 -0.00017 -0.00007 0.00035 0.00035 -0.00033 -0.00033 -0.00047 0.00043 -0.00001 -0.00047 0.00043 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00087 -0.00077 -0.00032 -0.00004 0.00015 0.00015 0.00015 0.00015 0.00020 0.00012 0.00020 0.00012 0.00019 0.00012 0.00019 0.00011 0.00014 0.00102 0.00009 -0.00007 0.00008 0.00008 0.00038 0.00029 0.00009 -0.00052 -0.00005 -0.00005 0.00010 -0.00007 -0.00002 0.00000 -0.00018 -0.00017 0.00044 -0.00005 0.00014 -0.00009 -0.00005 0.00014 -0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00057 0.00037 0.00020 0.00038 0.00011 -0.00049 0.00011 0.00012 -0.00023 0.00004 -0.00002 -0.00002 0.00004 0.00034 -0.00038 -0.00003 0.00023 -0.00028 -0.00006 0.00003 -0.00006 -0.00022 0.00009 0.00004 -0.00012 0.00019 -0.00035 0.00023 -0.00045 0.00013 0.00035 -0.00023 0.00045 -0.00013 0.00056 0.00026 -0.00001 -0.00032 -0.00058 -0.00026 0.00001 0.00033 -0.00068 -0.00023 -0.00037 0.00008 0.00068 0.00024 0.00037 -0.00008 -0.00003 -0.00004 0.00006 0.00005 -0.00015 0.00006 -0.00004 -0.00013 0.00007 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00197 -0.00112 -0.00108 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00029 -0.00003 0.00029 -0.00003 0.00015 0.00004 0.00016 0.00004 0.00005 0.00114 0.00018 -0.00002 0.00000 0.00000 0.00027 0.00018 0.00000 -0.00019 -0.00015 -0.00015 0.00030 -0.00014 -0.00055 -0.00054 0.00011 0.00011 0.00092 -0.00016 0.00043 -0.00027 -0.00016 0.00043 -0.00027 -0.00003 0.00011 -0.00008 -0.00003 0.00011 -0.00009 0.00007 -0.00003 -0.00004 0.00051 -0.00013 -0.00038 0.00055 0.00047 -0.00101 0.00028 0.00028 0.00002 0.00060 -0.00060 -0.00059 -0.00019 0.00103 -0.00084 -0.00003 0.00023 -0.00029 0.00028 -0.00029 -0.00010 -0.00081 0.00059 0.00008 -0.00063 0.00077 -0.00005 0.00017 -0.00023 0.00000 0.00005 -0.00018 0.00023 0.00000 0.00028 0.00014 0.00006 -0.00008 -0.00029 -0.00015 -0.00006 0.00008 -0.00034 0.00001 -0.00020 0.00015 0.00034 0.00000 0.00020 -0.00014 0.00033 0.00031 -0.00027 -0.00028 -0.00061 0.00049 -0.00005 -0.00060 0.00051 -0.00004 0.00004 0.00002 0.00003 0.00000 2.84493 2.64943 2.37583 2.84905 2.67926 2.67925 2.08726 2.08726 2.66924 2.07260 2.66924 2.07260 2.67311 2.07039 2.67310 2.07040 2.07077 2.83816 2.86172 2.57356 2.08753 2.08752 2.08469 2.06978 2.07016 2.00788 2.10307 2.10311 2.07701 1.87833 1.87900 1.87901 1.96772 1.96774 1.88809 2.10462 2.08505 2.09351 2.10462 2.08506 2.09351 2.09459 2.09378 2.09482 2.09459 2.09377 2.09482 2.09094 2.09612 2.09612 2.13749 1.93800 2.20770 2.07490 2.04338 2.16490 1.93742 1.93743 1.93293 1.85421 1.89982 1.89983 2.11839 2.10277 2.06202 3.14141 1.01580 -1.01614 0.00007 3.14153 -1.57029 0.49916 2.64341 1.57070 -2.64303 -0.49878 3.13667 -0.00279 -0.00433 3.13939 -3.13667 0.00280 0.00433 -3.13938 0.00237 3.14026 -3.14136 -0.00347 -0.00237 -3.14025 3.14135 0.00347 -0.00035 3.13745 -3.13823 -0.00044 0.00034 -3.13746 3.13822 0.00043 0.00002 -3.14157 3.14148 -0.00011 -1.02918 1.02900 3.14151 2.11241 -2.11259 -0.00009 -3.14158 0.00001 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000715 0.000104 0.003155 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641085e-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 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 4 10 10 4 5 6 14 15 7 16 8 17 9 18 9 19 20 11 12 13 21 22 23 24 25 1.5044 1.4026 1.2578 1.5076 1.4178 1.4178 1.1046 1.1046 1.4123 1.0968 1.4123 1.0968 1.4145 1.0956 1.4145 1.0956 1.0958 1.5013 1.5143 1.3619 1.1047 1.1047 1.103 1.0952 1.0955 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0003|-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 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 4 4 4 5 1 1 1 3 3 14 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 12 11 11 11 21 21 22 11 11 24 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 5 6 6 3 14 15 14 15 15 7 16 16 8 17 17 9 18 18 9 19 19 8 20 20 2 11 11 12 13 13 21 22 23 22 23 23 24 25 25 115.0541 120.5057 120.5077 118.9866 107.6288 107.6905 107.6903 112.7357 112.7365 108.127 120.5952 119.44 119.9647 120.5949 119.4402 119.9648 120.0124 119.9582 120.029 120.0127 119.9575 120.0295 119.7978 120.1009 120.1009 122.44 111.0465 126.5135 118.8518 117.0505 124.0978 110.9902 110.9902 110.7474 106.2045 108.8858 108.8859 121.3858 120.421 118.1932 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001 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 10 10 10 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 16 16 3 3 17 17 5 5 18 18 6 6 19 19 1 1 2 2 10 10 10 13 13 13 10 10 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 3 14 15 2 11 1 14 15 1 14 15 7 16 7 16 8 17 8 17 9 18 9 18 9 19 9 19 8 20 8 20 7 20 7 20 12 13 12 13 21 22 23 21 22 23 24 25 24 179.9913 58.1877 -58.2042 -0.0123 180.0129 -89.9655 28.6461 151.4225 89.9899 -151.3985 -28.6221 179.7208 -0.17 -0.2352 179.8739 -179.7212 0.1705 0.2348 -179.8735 0.1199 179.9156 -179.9899 -0.1942 -0.1191 -179.9147 179.9898 0.1942 -0.0005 179.7623 -179.7961 -0.0333 0.0001 -179.7627 179.7956 0.0328 -0.0173 -180.0163 180.0092 0.0102 -58.9327 58.9295 179.9984 121.0662 -121.0716 -0.0027 -180.0016 0.0 -0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 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-0.51302 0.12841 -0.00100 0.38603 -0.50554 0.30369 -0.96805 -0.23042 -0.00072 0.00803 -0.00016 -0.00003 -0.22653 -0.49659 -0.00066 -0.70825 3.59931 -0.32685 -0.00093 -1.80161 -0.41468 -0.03096 0.30292 0.54400 -0.03880 -0.08099 0.02395 -0.07079 -0.00018 0.04263 0.10050 -0.02218 0.00007 0.07688 -0.01003 0.06483 -0.02040 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85927 0.95079 0.87697 1.00818 1.18911 1.25636 0.14196 0.35974 0.45774 1.13247 0.85921 0.97374 0.83887 1.28046 1.09694 1.02561 0.42573 0.21993 0.37521 1.17432 0.81392 0.75754 0.35872 0.88682 0.80073 0.93278 -0.11095 0.13001 -0.23100 1.17428 0.81410 0.74315 0.67740 0.81612 0.83294 0.99453 0.04544 0.09256 0.24956 1.17436 0.81401 0.75490 0.53088 0.90289 0.79118 0.93984 0.11215 0.21691 0.16815 1.17436 0.81401 0.75490 0.53088 0.90288 0.79124 0.93982 0.11205 0.21709 0.16809 1.17438 0.81411 0.75686 0.50179 0.89867 0.78521 0.94128 0.05547 0.20312 0.10000 1.17438 0.81411 0.75686 0.50187 0.89867 0.78518 0.94123 0.05560 0.20291 0.10011 1.17439 0.81414 0.75708 0.51325 0.91429 0.78895 0.92028 0.16591 0.22342 -0.03435 1.17452 0.81392 0.80709 0.20943 0.83298 0.91476 0.74799 0.10354 0.07136 0.16011 1.17442 0.81400 0.76563 0.33689 0.93219 0.88837 0.76772 -0.05936 -0.16864 0.21293 1.17416 0.81429 0.72642 0.71252 0.93938 0.87217 0.93732 0.20352 0.14278 0.23415 1.17442 0.81414 0.75786 0.62905 0.94401 0.96554 0.71308 0.12544 0.28461 0.24578 0.51605 0.25307 0.51607 0.25304 0.52012 0.23726 0.52009 0.23732 0.52046 0.24559 0.52044 0.24564 0.52019 0.24358 0.51046 0.24914 0.51048 0.24909 0.51372 0.26959 0.51826 0.25423 0.51279 0.22951 -1.5646 1.8214 -0.0008 2.4012 -70.2928 -80.2979 -70.8538 5.3445 0.0010 0.0126 3.5220 -6.4830 2.9610 5.3445 0.0010 0.0126 -12.1068 1.4836 0.0058 -3.8974 41.7442 -0.0283 -20.5588 -4.8260 -0.0088 -0.0313 -3276.4165 -538.1158 -307.9850 -35.0731 0.2050 27.2747 0.0126 0.0035 0.0566 -711.0656 -644.0770 -143.7047 0.0689 -0.0696 -19.7288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332833 0.000000 2.431066 4.210747 0.000000 1.504432 2.731085 1.507634 0.000000 3.277811 5.072139 1.417794 2.540316 0.000000 3.278061 5.072519 1.417793 2.540340 2.443057 0.000000 4.506175 6.442318 2.458289 3.839896 1.412343 2.823814 0.000000 4.506362 6.442622 2.458288 3.839914 2.823809 1.412348 2.447422 0.000000 5.011392 7.030991 2.841460 4.349088 2.448241 2.448245 1.414465 1.414461 0.000000 1.402612 1.257808 3.722682 2.453123 4.549021 4.549338 5.846510 5.846763 6.400233 0.000000 2.394496 2.466393 4.816309 3.780241 5.526129 5.526662 6.708769 6.709215 7.230722 1.501285 0.000000 2.735753 3.787525 4.847069 4.237364 5.406200 5.406677 6.366275 6.366689 6.798098 2.596309 1.514261 0.000000 3.639698 2.876146 6.067851 4.890608 6.787119 6.787784 8.017005 8.017577 8.568967 2.442994 1.361882 2.541638 0.000000 2.119733 2.654583 2.186364 1.104555 2.718586 3.429306 4.109739 4.611637 4.884343 2.690130 4.078037 4.716700 5.043299 0.000000 2.119731 2.654962 2.186373 1.104554 3.429370 2.718545 4.611698 4.109729 4.884374 2.690249 4.078247 4.716753 5.043662 1.788644 0.000000 3.365311 4.887691 2.177549 2.743816 1.096791 3.436575 2.178315 3.920600 3.441943 4.443800 5.404581 5.397286 6.578869 2.509348 3.750027 0.000000 3.365752 4.888399 2.177549 2.743859 3.436576 1.096790 3.920604 2.178320 3.441945 4.444384 5.405558 5.398144 6.580098 3.749943 2.509246 4.341733 0.000000 5.320023 7.203857 3.448956 4.716154 2.177245 3.919390 1.095582 3.440998 2.179915 6.610328 7.410139 7.015390 8.695975 4.811748 5.561416 2.507255 5.016179 0.000000 5.320302 7.204335 3.448951 4.716174 3.919385 2.177243 3.441003 1.095583 2.179917 6.610720 7.410855 7.016056 8.696907 5.561334 4.811712 5.016175 2.507251 4.347507 0.000000 6.069813 8.122776 3.937234 5.444864 3.441581 3.441584 2.180848 2.180845 1.095777 7.465885 8.236061 7.701582 9.585363 5.960281 5.960314 4.347566 4.347568 2.512294 2.512299 0.000000 2.687065 4.092187 4.507224 4.091315 5.222092 4.791380 6.061316 5.693769 6.272051 2.886718 2.170639 1.104670 3.268523 4.800520 4.459174 5.437490 4.679911 6.811345 6.222505 7.142310 0.000000 2.686760 4.092098 4.506641 4.090951 4.790344 5.221819 5.692694 6.060904 6.271275 2.886694 2.170639 1.104670 3.268552 4.458947 4.800197 4.678640 5.437567 6.221226 6.811123 7.141508 1.766827 0.000000 3.830205 4.619997 5.934787 5.334018 6.445160 6.445760 7.347361 7.347896 7.761629 3.524160 2.166341 1.103026 2.670221 5.778786 5.778922 6.403069 6.404152 7.944604 7.945484 8.616064 1.796041 1.796042 0.000000 4.538313 3.971323 6.962830 5.878958 7.629620 7.630355 8.795446 8.796092 9.326771 3.464128 2.146560 2.799392 1.095188 6.066861 6.067227 7.420310 7.421663 9.438080 9.439147 10.304329 3.572239 3.572293 2.468996 0.000000 4.001791 2.542697 6.348248 5.011101 7.116141 7.116795 8.426144 8.426704 9.013118 2.628775 2.136740 3.532947 1.095480 5.020839 5.021276 6.856988 6.858202 9.119971 9.120885 10.067400 4.182752 4.182779 3.761801 1.879669 0.000000 1.9278255 0.3452812 0.3286151 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4827 LenP2D= 16359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.775406110334 -575.778149035807 -0.002742925473 -575.932405430990 -0.154256395183 -575.515645507657 0.416759923334 -576.005401262040 -0.489755754383 -576.039330109679 -0.033928847640 -576.041147184620 -0.001817074941 -576.041199076361 -0.000051891740 -576.041206641766 -0.000007565405 -576.041274362793 -0.000067721027 -576.041274581831 -0.000000219038 -576.041274547887 0.000000033944 -576.041274684090 -0.000000136202 -576.041274694147 -0.000000010057 -576.041274695019 -0.000000000873 -576.041274695051 -0.000000000031 -576.041274695067 -0.000000000016 -576.041274695 17 5.740329937458e+02 -2.802914407584e+03 9.229735330697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15556267e-01 7.16605580e-01 -3.15966565e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006334366 0.020439279 -0.000053300 0.005788650 -0.049815995 0.000015373 0.021822566 -0.009031307 0.000061913 -0.024116582 -0.020399105 0.000028957 -0.003640639 0.001538572 0.012149309 -0.003616298 0.001501033 -0.012241614 -0.005071456 0.002821932 0.011325654 -0.005203833 0.002832115 -0.011242566 -0.011558823 0.005482776 -0.000105769 0.017631439 0.042399518 0.000059683 -0.003684047 0.004722289 -0.000048901 -0.001271965 0.003784259 -0.000042756 0.019224425 -0.001363703 0.000006898 0.003312175 -0.004231251 0.003899994 0.003318773 -0.004259450 -0.003913641 0.004476967 -0.002231058 0.004775081 0.004454182 -0.002234391 -0.004733650 -0.003183867 0.001362814 0.005649097 -0.003155183 0.001334618 -0.005625862 -0.006168346 0.002648895 -0.000002478 -0.006826558 0.001527950 -0.002647434 -0.006845529 0.001540944 0.002665568 0.005937025 0.001812695 0.000008215 0.004711653 0.005458396 0.000005832 -0.000000361 -0.007641827 0.000006396 0.049815995 0.010616425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.051432536318 -576.052039314991 -0.000606778673 -576.052029672490 0.000009642501 -576.052043193123 -0.000013520634 -576.052043640790 -0.000000447667 -576.052073359060 -0.000029718270 -576.052073647391 -0.000000288331 -576.052073616588 0.000000030803 -576.052073669270 -0.000000052682 -576.052073670671 -0.000000001401 -576.052073670701 -0.000000000030 -576.052073670764 -0.000000000063 -576.052073670753 0.000000000011 -576.052073671 13 5.731523458440e+02 -2.777706475101e+03 9.110004154724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803664 -18.755148 -10.023854 -9.958260 -9.931598 -9.923011 -9.914576 -9.914008 -9.913955 -9.913652 -9.913620 -9.907967 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-0.02099 0.00000 0.12070 -0.09473 0.06331 0.00000 0.04765 0.00000 -0.01412 -0.00001 0.00000 0.02758 0.00001 0.02360 0.00000 0.00010 0.12992 -0.01335 -0.01742 -0.32679 0.28675 -0.74023 -0.07095 0.00005 0.06161 0.00654 0.00004 0.00034 -0.20675 -0.85777 0.00491 0.42492 -0.85153 0.00006 -0.98745 -0.02951 -0.00020 0.67054 -0.00038 -0.98987 -0.01562 -0.05087 0.00094 0.30491 0.59631 0.00082 -0.00022 -0.66713 0.00061 0.00004 0.59907 -0.34448 -0.77216 -1.14089 0.00082 0.34622 -0.00046 -0.37707 0.29337 -0.75138 -0.00740 -0.72394 0.30236 -0.00378 -0.11719 -0.42731 -0.00143 0.00381 -1.95952 1.38615 0.85523 0.00272 -0.36772 -0.00051 -1.03375 -0.00195 1.04647 -0.00336 -0.33461 -0.00059 -0.52399 -0.60164 -0.43898 -0.02691 0.00012 0.41320 -0.45023 0.26933 -0.87913 -0.35120 -0.00050 -0.02415 0.00000 -0.00061 -0.12110 -0.48869 -0.00039 1.17406 3.42390 -0.08716 -0.00069 -1.52080 0.82365 -0.10470 0.29207 0.46148 -0.04594 -0.07275 0.01871 -0.07297 0.00004 0.03908 0.10474 -0.02036 0.00002 0.08505 -0.00894 0.05584 -0.01426 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85919 0.95520 0.90387 0.98687 1.16278 1.24971 0.17911 0.37455 0.46970 1.13253 0.85916 0.97575 0.85624 1.28649 1.06417 1.02448 0.44368 0.22527 0.38661 1.17438 0.81399 0.75612 0.39162 0.87611 0.79582 0.91937 -0.10395 0.13155 -0.22914 1.17440 0.81408 0.74411 0.70239 0.79933 0.80750 0.98912 0.05379 0.09350 0.25329 1.17441 0.81405 0.75491 0.55078 0.89265 0.78302 0.92946 0.10609 0.21914 0.16144 1.17441 0.81405 0.75491 0.55078 0.89265 0.78305 0.92943 0.10605 0.21932 0.16135 1.17442 0.81415 0.75633 0.51681 0.88882 0.78189 0.93285 0.05892 0.20569 0.09461 1.17442 0.81415 0.75633 0.51681 0.88883 0.78187 0.93287 0.05898 0.20551 0.09472 1.17443 0.81417 0.75701 0.53079 0.90586 0.78257 0.91023 0.16260 0.22567 -0.03180 1.17465 0.81391 0.80728 0.26445 0.81507 0.89594 0.73093 0.09361 0.06282 0.17301 1.17446 0.81405 0.76486 0.35953 0.91955 0.87954 0.76439 -0.06637 -0.17273 0.21765 1.17420 0.81431 0.72485 0.72547 0.93401 0.86360 0.93326 0.20390 0.14373 0.23478 1.17446 0.81417 0.75807 0.63762 0.93265 0.96146 0.70647 0.12421 0.27476 0.24821 0.51140 0.25382 0.51140 0.25383 0.51552 0.24979 0.51552 0.24980 0.51581 0.25543 0.51581 0.25543 0.51566 0.25334 0.50613 0.25164 0.50613 0.25163 0.51036 0.27656 0.51288 0.25840 0.50735 0.23793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.273446 -0.254378 0.474149 -0.431511 -0.385948 -0.385993 -0.224496 -0.224492 -0.231532 0.168336 0.345061 -0.752114 -0.632070 0.234783 0.234772 0.234688 0.234684 0.228765 0.228766 0.230998 0.242224 0.242235 0.213079 0.228721 0.254719 0.00000 -5.75258195e-01 7.40292212e-01 -8.25331158e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4622 1.8816 -0.0021 2.3830 -68.7085 -80.3013 -71.1761 5.4784 -0.0045 0.0123 4.6868 -6.9060 2.2192 5.4784 -0.0045 0.0123 -6.4528 1.0258 -0.0132 -2.6824 44.9396 -0.0519 -21.7174 -5.2309 -0.0226 -0.0235 -3361.4135 -552.7938 -314.2898 -42.7346 0.0925 20.3380 0.0916 0.0236 0.1176 -736.7753 -668.8314 -147.7252 0.0911 -0.0850 -23.1858 0 -576.0520737 6.848E-9 1.828E-4 3.4845011,-5.1344102,1.6499091,4.0730377,-0.0033612,0.0091696 C01 [X(C11H12O2)] -0.5752582 0.7402922 -0.0008253 @ 0.000751091 0.000157114 -0.000015284 -0.000131953 0.000703400 -0.000021427 -0.000118673 0.000060401 -0.000001010 -0.000245210 -0.000388187 -0.000000536 0.000181821 -0.000104362 0.000031568 0.000180607 -0.000103885 -0.000030336 -0.000071124 0.000052920 0.000074235 -0.000069126 0.000051994 -0.000076341 -0.000061110 0.000006834 0.000001461 -0.000523467 -0.000819802 0.000054700 0.000133704 0.000110406 -0.000016084 -0.000057381 -0.000071400 0.000001323 -0.000143512 0.000003589 -0.000002694 -0.000002749 0.000034597 0.000038632 -0.000004663 0.000033573 -0.000038573 -0.000031152 0.000017524 0.000022161 -0.000031282 0.000017834 -0.000022267 -0.000019093 0.000011924 0.000014330 -0.000019580 0.000012374 -0.000013632 -0.000021722 0.000014839 -0.000000116 0.000040074 0.000040923 -0.000033424 0.000040080 0.000040059 0.000032016 0.000034486 0.000079879 -0.000000354 0.000077207 0.000012124 0.000002485 0.000112726 0.000025328 -0.000000832 164.11649999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000017236 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12014.inp" -scrdir="/scratch/" chk=000017236-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 000017236 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000182 0.003677 0.001108 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.187320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.5016499098 154 360 154 47 47 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332833 0.000000 2.431065 4.210747 0.000000 1.504432 2.731085 1.507634 0.000000 3.277810 5.072139 1.417794 2.540316 0.000000 3.278061 5.072519 1.417792 2.540339 2.443056 0.000000 4.506175 6.442319 2.458290 3.839897 1.412344 2.823814 0.000000 4.506362 6.442623 2.458288 3.839914 2.823808 1.412349 2.447422 0.000000 5.011392 7.030992 2.841460 4.349088 2.448242 2.448245 1.414465 1.414460 0.000000 1.402612 1.257808 3.722682 2.453123 4.549021 4.549338 5.846511 5.846763 6.400233 0.000000 2.394497 2.466393 4.816309 3.780241 5.526129 5.526662 6.708769 6.709216 7.230722 1.501285 0.000000 2.735753 3.787525 4.847068 4.237363 5.406199 5.406676 6.366275 6.366688 6.798098 2.596309 1.514261 0.000000 3.639698 2.876146 6.067851 4.890608 6.787118 6.787784 8.017005 8.017576 8.568968 2.442994 1.361881 2.541638 0.000000 2.119734 2.654583 2.186364 1.104555 2.718586 3.429305 4.109739 4.611637 4.884344 2.690130 4.078038 4.716700 5.043299 0.000000 2.119731 2.654962 2.186374 1.104554 3.429369 2.718545 4.611699 4.109730 4.884375 2.690249 4.078247 4.716753 5.043661 1.788644 0.000000 3.365310 4.887691 2.177549 2.743815 1.096792 3.436574 2.178316 3.920600 3.441944 4.443799 5.404580 5.397285 6.578868 2.509347 3.750026 0.000000 3.365752 4.888399 2.177548 2.743858 3.436575 1.096790 3.920604 2.178320 3.441945 4.444384 5.405558 5.398143 6.580097 3.749943 2.509246 4.341732 0.000000 5.320023 7.203857 3.448956 4.716154 2.177246 3.919390 1.095582 3.440998 2.179916 6.610328 7.410139 7.015389 8.695974 4.811748 5.561417 2.507256 5.016179 0.000000 5.320302 7.204335 3.448951 4.716174 3.919385 2.177244 3.441003 1.095583 2.179917 6.610721 7.410855 7.016056 8.696907 5.561334 4.811713 5.016175 2.507251 4.347507 0.000000 6.069813 8.122776 3.937233 5.444864 3.441580 3.441584 2.180848 2.180844 1.095776 7.465885 8.236061 7.701581 9.585362 5.960280 5.960315 4.347566 4.347567 2.512294 2.512298 0.000000 2.687065 4.092187 4.507223 4.091314 5.222091 4.791379 6.061316 5.693769 6.272051 2.886717 2.170640 1.104670 3.268523 4.800521 4.459174 5.437489 4.679911 6.811344 6.222505 7.142309 0.000000 2.686760 4.092098 4.506641 4.090951 4.790344 5.221818 5.692694 6.060904 6.271276 2.886694 2.170639 1.104670 3.268551 4.458948 4.800197 4.678640 5.437567 6.221226 6.811123 7.141508 1.766827 0.000000 3.830205 4.619997 5.934787 5.334018 6.445160 6.445760 7.347361 7.347896 7.761629 3.524160 2.166341 1.103027 2.670222 5.778787 5.778923 6.403069 6.404152 7.944604 7.945485 8.616064 1.796042 1.796042 0.000000 4.538313 3.971323 6.962830 5.878958 7.629620 7.630355 8.795446 8.796093 9.326771 3.464128 2.146559 2.799393 1.095189 6.066862 6.067227 7.420310 7.421663 9.438080 9.439148 10.304329 3.572240 3.572293 2.468996 0.000000 4.001791 2.542697 6.348248 5.011101 7.116141 7.116795 8.426145 8.426704 9.013119 2.628775 2.136740 3.532948 1.095480 5.020840 5.021276 6.856988 6.858202 9.119972 9.120886 10.067400 4.182752 4.182780 3.761802 1.879669 0.000000 C11H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,9,7,8,5,6,4,11,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.1/rA:25OO1C3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s11;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9278258 0.3452812 0.3286151 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= 5253 NPrTT= 26874 LenC2= 4827 LenP2D= 16359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.800220774199 -575.877651689937 -0.077430915738 -575.903482355208 -0.025830665272 -575.620419982232 0.283062372976 -576.031813545640 -0.411393563409 -576.049263230098 -0.017449684457 -576.051907303033 -0.002644072936 -576.052034596649 -0.000127293616 -576.052042605983 -0.000008009334 -576.052074933681 -0.000032327698 -576.052074671087 0.000000262595 -576.052075276371 -0.000000605284 -576.052075344447 -0.000000068076 -576.052075352264 -0.000000007817 -576.052075353440 -0.000000001176 -576.052075353545 -0.000000000105 -576.052075353554 -0.000000000010 -576.052075353567 -0.000000000013 -576.052075354 18 5.731523541459e+02 -2.777706519777e+03 9.110004403679e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.17D+02 8.32D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 7.16D+01 2.77D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.65D-01 6.80D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 9.32D-05 1.64D-03. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.93D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 9.90D-13 1.24D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 4.31D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.417 -18.766 92.606 0.017 0.009 100.800 299.614 -56.208 165.764 0.048 0.022 196.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.800S 2017-04-22T20:01:25.000+02:00 -18.80366 -18.75515 -10.02385 -9.95826 -9.93160 -9.92301 -9.91458 -9.91401 -9.91395 -9.91365 -9.91362 -9.90797 -9.89372 -1.00154 -0.92352 -0.78563 -0.74112 -0.70822 -0.68183 -0.63910 -0.62597 -0.56731 -0.55414 -0.52968 -0.48708 -0.46839 -0.43898 -0.43555 -0.41761 -0.40351 -0.39881 -0.38305 -0.38087 -0.37370 -0.36852 -0.34218 -0.34105 -0.33449 -0.32916 -0.31408 -0.30610 -0.29868 -0.25610 -0.23737 -0.23691 -0.23305 -0.22075 -0.08424 -0.05335 -0.04451 0.02685 0.05647 0.08975 0.09315 0.10268 0.11412 0.11878 0.12552 0.13265 0.14034 0.14388 0.14698 0.16050 0.16252 0.17801 0.17920 0.18542 0.21020 0.21510 0.22193 0.23393 0.23622 0.25058 0.25848 0.27217 0.28154 0.28712 0.29040 0.29160 0.30753 0.31345 0.32669 0.33252 0.34489 0.35183 0.35927 0.36472 0.37094 0.37952 0.38858 0.39797 0.40222 0.40761 0.42319 0.43816 0.43843 0.45226 0.47550 0.47577 0.49019 0.51950 0.53984 0.56022 0.58031 0.59526 0.60576 0.61683 0.62187 0.65685 0.67655 0.71114 0.74012 0.74477 0.78448 0.83864 0.84447 0.85776 0.87472 0.90162 0.91438 0.91550 0.93800 0.97634 0.99239 1.00212 1.02468 1.07278 1.07697 1.10159 1.10856 1.13286 1.15811 1.19893 1.21522 1.24646 1.29426 1.32597 1.35917 1.47890 1.66064 1.76495 22.30176 22.32459 22.51398 22.54071 22.54538 22.59437 22.62541 22.65238 22.66061 22.68631 22.76992 41.51303 41.55727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.273445 -0.254375 0.474176 -0.431513 -0.385959 -0.386005 -0.224497 -0.224492 -0.231530 0.168336 0.345049 -0.752110 -0.632065 0.234782 0.234770 0.234687 0.234684 0.228766 0.228765 0.230998 0.242224 0.242236 0.213078 0.228719 0.254722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.273445 -0.254375 0.474176 0.038040 -0.151273 -0.151322 0.004269 0.004273 -0.000532 0.168336 0.345049 -0.054572 -0.148624 0.00000 -5.68066696e-01 7.45825640e-01 -2.24036273e-04 1.79417332e+02 -1.87657569e+01 9.26057966e+01 1.72067521e-02 8.98479140e-03 1.00799786e+02 -11.6760 -6.3638 0.0003 0.0006 0.0006 6.7973 13.7296 23.3035 60.3542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6083 23.2859 60.3542 64.4782 137.3142 159.5282 169.6735 232.7220 295.4036 321.0948 369.6450 393.1926 403.4135 448.4106 522.3592 552.0683 593.8366 617.7382 634.0991 701.8054 755.9723 781.4261 784.1833 853.5517 859.2316 884.2822 932.1572 944.7752 949.7224 977.4740 989.8620 991.0402 997.3524 1010.0423 1027.3833 1053.1539 1088.5835 1106.4097 1173.2728 1187.7320 1188.4170 1227.4801 1284.8628 1325.2712 1350.6579 1386.5773 1396.9482 1415.6789 1440.7651 1455.2194 1468.7836 1471.8296 1488.1255 1596.6738 1601.4871 1618.5388 1653.5675 2990.5328 3012.8983 3074.3682 3075.9519 3098.8529 3104.1145 3122.2609 3124.1994 3136.3589 3149.4463 3165.4206 3216.4606 3.7663 3.8585 4.4156 4.2676 4.5190 4.5820 1.0589 5.9925 4.0262 2.2023 2.8849 3.5298 2.8083 3.8506 4.7071 4.0679 4.2767 6.3283 1.5528 1.7984 1.9270 5.8703 2.0444 1.2473 3.7358 5.5682 1.6408 1.6357 2.0099 1.3931 1.3167 6.1345 1.3261 1.3964 2.1685 1.5041 1.5148 4.8984 1.0540 1.1150 1.0911 2.3050 3.0782 1.2754 1.5998 8.8232 1.1684 1.2498 2.2017 1.0448 1.0945 1.0642 2.4380 6.1516 11.5717 6.2272 5.1227 1.0360 1.0578 1.0972 1.1071 1.1011 1.0619 1.0853 1.0884 1.0919 1.0963 1.1017 1.1156 0.0003 0.0012 0.0095 0.0105 0.0502 0.0687 0.0180 0.1912 0.2070 0.1338 0.2323 0.3215 0.2693 0.4562 0.7567 0.7305 0.8886 1.4228 0.3678 0.5219 0.6488 2.1120 0.7407 0.5354 1.6250 2.5654 0.8400 0.8602 1.0681 0.7842 0.7601 3.5498 0.7772 0.8394 1.3486 0.9829 1.0576 3.5329 0.8549 0.9268 0.9079 2.0462 2.9941 1.3198 1.7196 9.9946 1.3433 1.4758 2.6927 1.3035 1.3912 1.3583 3.1811 9.2400 17.4862 9.6114 8.2527 5.4591 5.6575 6.1100 6.1716 6.2298 6.0283 6.2337 6.2590 6.3284 6.4070 6.5037 6.8001 0.0037 0.8404 0.4232 1.6969 3.0612 3.1969 1.3698 4.6207 2.1190 1.1536 4.4214 0.2890 0.0174 1.6496 16.4508 4.3935 10.7401 0.1014 9.3699 51.8859 69.9322 1.2484 8.4996 0.0028 13.8718 65.5599 0.6347 2.2181 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