Gaussian 09 GINC-KIMIK2035 CBGUSER 000266589 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25376.inp" -scrdir="/scratch/" chk=000266589.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 000266589 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R25 1 1 2 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 8 23 9 24 6 7 14 5 6 8 7 10 9 11 12 13 15 16 17 18 19 20 13 21 22 1.3757 0.9889 1.3831 0.9784 1.4024 1.4167 0.9988 1.4432 1.4324 1.4183 1.392 1.4786 1.4202 1.4781 1.3882 1.3858 1.1008 1.1008 1.0994 1.1024 1.1024 1.0979 1.413 1.0881 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 2 2 6 5 5 5 15 15 16 7 7 7 18 18 19 8 8 13 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 23 24 7 14 14 6 8 8 7 10 10 4 9 9 5 11 11 4 12 12 6 13 13 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 12 22 22 111.5937 112.1275 108.4467 126.2263 125.3269 107.3244 134.8863 117.7892 107.4382 126.1156 126.4462 107.6763 131.8062 120.5175 109.1144 120.9742 129.9115 122.9471 115.8364 121.2165 124.1966 116.0409 119.7626 111.3735 111.3771 112.1143 108.4848 106.6155 106.616 110.9241 110.9242 113.5579 107.1443 106.9865 106.9853 120.2725 119.7911 119.9364 120.4417 119.6007 119.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 7 14 14 6 6 14 14 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 3 3 3 5 5 5 1 1 4 4 2 2 6 6 8 8 21 21 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 12 6 13 4 9 4 9 5 11 5 11 7 10 7 10 3 9 3 9 1 12 1 12 3 11 3 11 15 16 17 15 16 17 2 13 2 13 18 19 20 18 19 20 13 21 13 21 12 22 12 22 9 22 9 22 -0.1584 179.8549 -0.0029 179.996 -0.0044 179.9981 -179.9863 0.0162 0.0036 -179.9994 179.9857 -0.0173 -0.0013 179.9942 179.996 -0.0086 0.0035 -179.9986 -179.9943 0.0036 0.0151 -179.999 -179.9879 -0.0019 -0.0013 -179.998 -179.9968 0.0066 -60.5606 60.6923 -179.9326 119.4341 -119.3131 0.0621 -0.0046 179.9966 179.9982 -0.0007 120.5057 -120.5432 -0.0195 -59.498 59.4531 179.9768 179.9843 -0.0139 -0.0026 179.9992 179.9971 -0.0008 -0.004 179.9981 0.0056 -179.9964 -179.9962 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 5050 NPrTT= 25957 LenC2= 4778 LenP2D= 16756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.98D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01049 0.01056 0.01449 0.01473 0.01567 0.01663 0.01681 0.01737 0.01888 0.01915 0.01970 0.01981 0.02013 0.02020 0.02072 0.02100 0.02164 0.07110 0.07223 0.07289 0.07332 0.14243 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16085 0.16947 0.22481 0.23874 0.24204 0.24775 0.25000 0.25000 0.25000 0.25029 0.25408 0.33377 0.33421 0.33597 0.33659 0.33782 0.33943 0.34748 0.34901 0.35024 0.35107 0.35886 0.37335 0.40474 0.40900 0.41783 0.42498 0.43235 0.46047 0.46406 0.47543 0.48023 0.48707 0.49696 0.50752 0.51777 RFO step: Lambda=-1.46818530D-05. 1 2 3 0.00145003 0.00000246 0.00000000 0.00000219 0.00000082 0.00000082 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66656 1.86485 2.67975 1.86441 2.65244 2.66364 1.92352 2.75547 2.71471 2.69471 2.64002 2.85569 2.67831 2.84441 2.65609 2.65477 2.09713 2.09717 2.08666 2.09037 2.09036 2.08835 2.68614 2.06687 2.06747 1.93448 1.95601 1.91625 2.21090 2.15604 1.87477 2.33915 2.06926 1.87096 2.22125 2.19097 1.86527 2.28610 2.13181 1.89752 2.11113 2.27454 2.15214 2.04842 2.08262 2.17366 2.05381 2.05572 1.95889 1.95897 1.94178 1.88625 1.85596 1.85592 1.95037 1.95035 1.94627 1.87118 1.87054 1.87054 2.11220 2.07228 2.09870 2.11476 2.06827 2.10016 -0.00237 3.13945 -0.00004 3.14155 -0.00005 3.14147 -3.14138 0.00013 0.00003 -3.14150 3.14138 -0.00016 -0.00003 3.14146 3.14149 -0.00021 0.00005 -3.14148 -3.14148 0.00018 0.00011 3.14147 -3.14157 -0.00020 0.00000 3.14152 -3.14150 0.00003 -1.06335 1.06521 -3.14066 2.07812 -2.07650 0.00081 0.00005 -3.14154 3.14155 -0.00004 2.09277 -2.09359 -0.00042 -1.04875 1.04808 3.14125 3.14147 -0.00019 0.00009 -3.14157 3.14151 0.00000 -0.00008 3.14159 0.00005 3.14157 -3.14147 0.00005 0.00145 0.00088 0.00122 0.00056 0.00025 -0.00015 -0.00052 -0.00023 0.00003 -0.00057 0.00009 -0.00033 -0.00043 0.00014 -0.00030 -0.00014 -0.00027 -0.00027 -0.00016 -0.00028 -0.00028 -0.00010 -0.00061 -0.00011 -0.00011 -0.00001 -0.00030 -0.00008 0.00021 -0.00013 0.00015 0.00001 -0.00015 -0.00009 0.00044 -0.00035 -0.00010 0.00030 -0.00020 0.00012 -0.00036 0.00024 -0.00026 -0.00005 0.00031 0.00013 -0.00037 0.00024 -0.00007 -0.00007 -0.00030 0.00009 0.00020 0.00020 -0.00016 -0.00016 -0.00019 0.00024 0.00016 0.00016 -0.00009 -0.00003 0.00011 -0.00011 -0.00004 0.00015 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 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 0.00044 -0.00003 0.00045 0.00013 -0.00011 -0.00060 0.00024 -0.00020 -0.00039 -0.00030 0.00022 0.00013 -0.00028 0.00015 0.00001 0.00011 0.00010 0.00010 0.00015 -0.00008 -0.00008 0.00030 -0.00074 0.00020 0.00021 -0.00357 -0.00323 -0.00010 0.00049 -0.00039 0.00018 -0.00001 -0.00017 -0.00037 0.00057 -0.00021 0.00004 0.00002 -0.00006 0.00025 -0.00058 0.00033 0.00007 -0.00033 0.00026 0.00049 -0.00069 0.00021 -0.00010 -0.00010 -0.00108 0.00023 0.00058 0.00057 -0.00029 -0.00029 -0.00112 0.00077 0.00053 0.00053 -0.00007 0.00010 -0.00003 -0.00016 0.00012 0.00004 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00006 -0.00002 -0.00010 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00030 0.00029 0.00000 -0.00029 0.00030 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00339 0.00199 0.00296 0.00124 0.00073 -0.00012 -0.00116 -0.00042 0.00040 -0.00125 0.00010 -0.00080 -0.00098 0.00065 -0.00055 -0.00018 -0.00087 -0.00087 -0.00057 -0.00085 -0.00085 -0.00043 -0.00108 -0.00040 -0.00043 0.00197 -0.00025 -0.00008 0.00107 -0.00099 0.00053 -0.00008 -0.00045 -0.00028 0.00178 -0.00150 -0.00051 0.00116 -0.00065 0.00035 -0.00130 0.00094 -0.00114 0.00013 0.00101 0.00028 -0.00116 0.00088 -0.00036 -0.00037 -0.00155 0.00046 0.00101 0.00100 -0.00078 -0.00077 -0.00112 0.00167 0.00060 0.00060 -0.00040 -0.00041 0.00080 -0.00040 -0.00059 0.00099 0.00022 0.00019 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00016 -0.00009 -0.00013 -0.00017 -0.00010 -0.00014 0.00002 0.00001 0.00001 0.00000 -0.00056 0.00051 -0.00003 -0.00054 0.00053 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00384 0.00196 0.00341 0.00137 0.00062 -0.00071 -0.00092 -0.00062 0.00000 -0.00155 0.00032 -0.00067 -0.00127 0.00080 -0.00055 -0.00007 -0.00077 -0.00077 -0.00042 -0.00094 -0.00093 -0.00013 -0.00182 -0.00020 -0.00022 -0.00160 -0.00348 -0.00018 0.00156 -0.00137 0.00070 -0.00009 -0.00062 -0.00065 0.00235 -0.00170 -0.00047 0.00118 -0.00071 0.00060 -0.00187 0.00127 -0.00107 -0.00020 0.00126 0.00076 -0.00186 0.00109 -0.00046 -0.00047 -0.00264 0.00069 0.00158 0.00157 -0.00107 -0.00106 -0.00225 0.00244 0.00113 0.00113 -0.00047 -0.00031 0.00077 -0.00056 -0.00047 0.00103 0.00024 0.00022 0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 0.00001 0.00004 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00025 -0.00003 -0.00015 -0.00026 -0.00004 -0.00016 0.00003 0.00002 0.00001 0.00000 -0.00086 0.00080 -0.00003 -0.00083 0.00082 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.67040 1.86681 2.68316 1.86578 2.65306 2.66293 1.92261 2.75485 2.71472 2.69316 2.64034 2.85502 2.67705 2.84521 2.65554 2.65470 2.09636 2.09640 2.08624 2.08943 2.08942 2.08823 2.68432 2.06667 2.06725 1.93288 1.95253 1.91606 2.21246 2.15467 1.87548 2.33907 2.06864 1.87031 2.22361 2.18927 1.86480 2.28728 2.13110 1.89812 2.10925 2.27581 2.15108 2.04822 2.08389 2.17442 2.05196 2.05681 1.95843 1.95850 1.93914 1.88694 1.85754 1.85749 1.94931 1.94929 1.94402 1.87362 1.87167 1.87167 2.11174 2.07198 2.09947 2.11420 2.06780 2.10119 -0.00212 3.13966 -0.00004 3.14157 -0.00005 3.14145 -3.14143 0.00007 0.00003 -3.14149 3.14142 -0.00010 -0.00003 3.14144 3.14151 -0.00020 0.00005 -3.14146 -3.14150 0.00018 0.00005 3.14144 3.14159 -0.00021 0.00001 3.14151 -3.14148 0.00003 -1.06360 1.06518 -3.14081 2.07786 -2.07654 0.00065 0.00008 -3.14152 3.14156 -0.00004 2.09191 -2.09279 -0.00045 -1.04958 1.04890 3.14125 3.14151 -0.00015 0.00010 -3.14156 3.14151 -0.00001 -0.00007 3.14159 0.00004 3.14156 -3.14148 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001445 0.000261 0.007073 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391356e-05 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 2 3 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 8 23 9 24 6 7 14 5 6 8 7 10 9 11 12 13 15 16 17 18 19 20 13 21 22 1.4111 0.9868 1.4181 0.9866 1.4036 1.4095 1.0179 1.4581 1.4366 1.426 1.397 1.5112 1.4173 1.5052 1.4055 1.4048 1.1098 1.1098 1.1042 1.1062 1.1062 1.1051 1.4214 1.0937 1.0941 -DE/DX = 0.0014|-DE/DX = 0.0009|-DE/DX = 0.0012|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 9 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 2 2 6 5 5 5 15 15 16 7 7 7 18 18 19 8 8 13 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 23 24 7 14 14 6 8 8 7 10 10 4 9 9 5 11 11 4 12 12 6 13 13 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 12 22 22 110.8376 112.0713 109.7928 126.6752 123.5319 107.4167 134.0235 118.5598 107.1981 127.2685 125.5334 106.8723 130.9841 122.1435 108.7201 120.9586 130.3213 123.3088 117.3657 119.3255 124.5413 117.6749 117.7839 112.2361 112.241 111.2557 108.074 106.3387 106.3363 111.7482 111.747 111.5129 107.2107 107.1743 107.1741 121.0204 118.7331 120.2465 121.1669 118.503 120.3301 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 23 23 24 24 7 7 14 14 6 6 14 14 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 4 7 7 7 3 3 4 4 3 3 3 5 5 5 1 1 4 4 2 2 6 6 8 8 21 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 12 6 13 4 9 4 9 5 11 5 11 7 10 7 10 3 9 3 9 1 12 1 12 3 11 3 11 15 16 17 15 16 17 2 13 2 13 18 19 20 18 19 20 13 21 13 21 12 22 12 22 9 22 9 -0.1357 179.8771 -0.0024 179.9974 -0.0029 179.9927 -179.9879 0.0077 0.002 -179.9947 179.9876 -0.0091 -0.0015 179.9926 179.9939 -0.0119 0.0027 -179.9934 -179.9936 0.0103 0.0063 179.9932 180.0013 -0.0117 -0.0002 179.996 -179.9945 0.0018 -60.9255 61.0321 -179.9466 119.0676 -118.9747 0.0466 0.0027 -179.9972 179.9977 -0.0021 119.9072 -119.9538 -0.0238 -60.0887 60.0503 179.9803 179.9931 -0.0108 0.0054 -179.9985 179.9955 -0.0002 -0.0046 179.9997 0.003 179.9986 -179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565626 0.000000 4.743187 3.133971 0.000000 2.454879 3.769618 2.288748 0.000000 3.187653 4.790157 2.288333 1.443152 0.000000 3.727949 2.477507 1.402404 1.432389 2.316365 0.000000 4.487437 4.481952 1.416736 2.285715 1.392032 2.287190 0.000000 1.375713 4.195484 3.613914 1.418282 2.642550 2.440808 3.691743 0.000000 4.187801 1.383149 2.576624 2.476821 3.665969 1.420180 3.687506 2.814964 0.000000 3.238649 6.228208 3.723916 2.604685 1.478599 3.751976 2.563103 3.320963 5.033438 0.000000 5.788020 5.637438 2.519355 3.740515 2.600497 3.690285 1.478052 5.124981 5.039384 3.219224 0.000000 2.341887 3.659850 4.189500 2.445330 3.852867 2.806721 4.663100 1.388247 2.429234 4.693109 6.139624 0.000000 3.651698 2.348710 3.783463 2.835630 4.251008 2.427183 4.659528 2.429312 1.385782 5.402805 6.102004 1.413006 0.000000 5.708473 3.054353 0.998795 3.256410 3.246635 2.149397 2.154342 4.525022 2.950238 4.638963 2.791860 4.936576 4.294811 0.000000 3.038708 6.604119 4.326320 2.947915 2.141103 4.187582 3.280126 3.368287 5.359559 1.100780 3.964942 4.721141 5.567582 5.255147 0.000000 3.040822 6.604669 4.326087 2.948773 2.141133 4.188036 3.279509 3.369817 5.360305 1.100760 3.963676 4.722650 5.568776 5.254818 1.786542 0.000000 4.332133 6.901679 4.084475 3.506574 2.149171 4.446525 2.721329 4.382976 5.814407 1.099426 2.825772 5.736756 6.341642 4.874273 1.764250 1.764239 0.000000 6.027676 6.320989 3.251170 4.193373 2.954451 4.312898 2.136273 5.506226 5.670301 3.248514 1.102374 6.594446 6.661940 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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 -18.78451 -18.77376 -14.04490 -9.94893 -9.94387 -9.94024 -9.93425 -9.90942 -9.90279 -9.90048 -9.89816 -9.88252 -9.87808 -0.97364 -0.96354 -0.89843 -0.75994 -0.73650 -0.69688 -0.66172 -0.65294 -0.61998 -0.56521 -0.55057 -0.51590 -0.51063 -0.47660 -0.44318 -0.42537 -0.41336 -0.40748 -0.37922 -0.37838 -0.37007 -0.36701 -0.35209 -0.34348 -0.33698 -0.32881 -0.32777 -0.31989 -0.29411 -0.28658 -0.24078 -0.21725 -0.18896 -0.14742 -0.02061 0.00043 0.00282 0.03509 0.03761 0.07717 0.09432 0.10882 0.11353 0.12425 0.13355 0.14079 0.15224 0.15896 0.16916 0.16960 0.18643 0.18879 0.19531 0.21445 0.22984 0.23361 0.24468 0.25400 0.26188 0.27105 0.28294 0.28613 0.28645 0.31372 0.32109 0.33955 0.34872 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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 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 N 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 1.13225 0.85949 0.94455 0.89280 1.08621 1.06931 1.32033 0.28742 0.30588 0.53098 1.13226 0.85947 0.94671 0.89091 1.15276 0.98684 1.33303 0.37286 0.21277 0.53582 1.15911 0.83115 0.82270 0.73534 0.96783 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0.14745 0.49566 0.16892 5.1430 2.6122 -0.0035 5.7683 -72.8620 -66.7314 -80.6875 1.3891 -0.0026 0.0160 0.5650 6.6956 -7.2605 1.3891 -0.0026 0.0160 2.8152 49.4930 0.0735 28.3152 -13.8494 0.0256 -1.5168 -1.0762 -0.0156 0.0079 -1748.4460 -1077.3484 -96.7339 75.2216 0.0590 -20.9879 0.0778 0.0442 -0.0666 -534.4656 -339.0135 -223.2963 -0.0285 -0.0077 -4.1788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696478 0.000000 4.776769 3.143774 0.000000 2.496911 3.820960 2.281296 0.000000 3.216876 4.835197 2.280903 1.458134 0.000000 3.781174 2.509738 1.403611 1.436565 2.333204 0.000000 4.525400 4.498780 1.409539 2.298369 1.397040 2.301479 0.000000 1.411084 4.289183 3.621668 1.425982 2.655104 2.460860 3.709644 0.000000 4.281941 1.418063 2.566765 2.497796 3.690062 1.417301 3.693273 2.872834 0.000000 3.281830 6.314979 3.744069 2.660531 1.511167 3.805243 2.586361 3.368880 5.101751 0.000000 5.850624 5.652921 2.536776 3.782378 2.634140 3.727020 1.505197 5.171183 5.059956 3.250307 0.000000 2.406256 3.734482 4.183030 2.443818 3.866938 2.801397 4.672943 1.405543 2.461912 4.753835 6.177252 0.000000 3.724670 2.415578 3.775926 2.836589 4.265232 2.416313 4.665221 2.460743 1.404844 5.463525 6.130221 1.421443 0.000000 5.766759 3.055584 1.017885 3.270880 3.251656 2.170921 2.146626 4.558552 2.952016 4.664475 2.781510 4.954950 4.309359 0.000000 3.098775 6.723942 4.365965 3.026941 2.187333 4.264438 3.317645 3.441676 5.458925 1.109752 4.003741 4.812445 5.659729 5.301616 0.000000 3.100306 6.724470 4.365860 3.027668 2.187410 4.264866 3.317218 3.442885 5.459608 1.109774 4.002829 4.813716 5.660781 5.301435 1.796477 0.000000 4.382339 6.955497 4.083719 3.550044 2.170894 4.481293 2.725538 4.427415 5.858345 1.104212 2.829353 5.789672 6.386582 4.868934 1.772084 1.772073 0.000000 6.109063 6.347225 3.274984 4.254329 3.007620 4.362462 2.173270 5.571702 5.705403 3.296554 1.106175 6.652366 6.706938 3.550875 3.808395 4.206590 2.695963 0.000000 6.108795 6.347674 3.275234 4.254278 3.007387 4.362647 2.173251 5.571578 5.705708 3.296099 1.106168 6.652410 6.707170 3.551364 4.206901 3.806723 2.695957 1.780824 0.000000 6.690896 5.505952 2.641728 4.424924 3.507538 4.013625 2.169531 5.849660 5.190425 4.317686 1.105109 6.690552 6.414512 2.456829 5.050313 5.049298 3.933969 1.779554 1.779547 0.000000 2.596679 4.601954 5.274669 3.430120 4.789521 3.895137 5.706483 2.156358 3.449091 5.481881 7.204634 1.093743 2.187015 6.046092 5.420877 5.422290 6.561433 7.640612 7.640608 7.760150 0.000000 4.593712 2.602264 4.697416 3.930645 5.356457 3.406381 5.695072 3.449368 2.153478 6.552043 7.132670 2.188174 1.094060 5.092151 6.719008 6.720116 7.480615 7.724621 7.724916 7.334189 2.524864 0.000000 0.986838 6.171120 4.723803 2.559424 2.795658 3.979682 4.184971 1.988894 4.759685 2.472401 5.359660 3.242022 4.444870 5.740622 2.247070 2.246934 3.543890 5.532107 5.531056 6.295614 3.565052 5.397593 0.000000 6.186724 0.986606 2.761130 4.032330 4.785087 2.604731 4.170367 4.781593 2.008911 6.295787 5.127984 4.465454 3.258626 2.382237 6.783639 6.783934 6.795326 5.847004 5.847512 4.821465 5.415061 3.572943 6.531324 0.000000 1.0541077 0.7634526 0.4452858 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= 150 150 150 150 150 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4775 LenP2D= 16676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.828106514057 -591.883772132873 -0.055665618816 -592.049021216499 -0.165249083626 -592.069161389481 -0.020140172982 -592.097746936820 -0.028585547339 -592.099898990609 -0.002152053788 -592.100032381747 -0.000133391138 -592.100055583189 -0.000023201442 -592.100058001978 -0.000002418789 -592.100079295701 -0.000021293724 -592.100079463473 -0.000000167772 -592.100079461053 0.000000002420 -592.100079506037 -0.000000044984 -592.100079509200 -0.000000003163 -592.100079509306 -0.000000000106 -592.100079509320 -0.000000000014 -592.100079509327 -0.000000000007 -592.100079509 17 5.897841831151e+02 -2.936964428596e+03 9.774681802056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02340970e+00 1.02770595e+00 -1.35847687e-03 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011825092 -0.029738628 -0.000020906 -0.009972080 0.023795495 0.000003555 -0.001424324 -0.024230226 0.000001152 -0.007553279 0.009696066 0.000000815 -0.005242731 0.011096824 0.000009028 -0.009637772 -0.002745706 -0.000010981 -0.013768782 0.005295709 -0.000007505 0.002848240 0.007950531 -0.000003582 0.014114337 -0.004083507 0.000002719 0.009537597 -0.008266992 0.000021331 0.014187235 0.000202710 0.000003745 -0.009670921 0.007024066 0.000011459 -0.005765141 -0.012423825 -0.000001017 0.003519884 0.016595355 0.000002445 0.000685405 -0.004469292 0.003946037 0.000689121 -0.004481631 -0.003969483 0.002736381 0.000257217 -0.000001762 0.002756233 -0.000066437 0.001637660 0.002753729 -0.000068835 -0.001635860 -0.001932694 0.003957341 -0.000000063 -0.000780723 -0.003785865 -0.000001079 -0.001846976 0.002738174 -0.000000909 -0.002084171 -0.001198951 0.000012313 0.004026339 0.006950407 0.000000888 0.029738628 0.007800313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.105799750510 -592.105936075158 -0.000136324648 -592.105904851890 0.000031223267 -592.105956039777 -0.000051187887 -592.105986906332 -0.000030866555 -592.105986503127 0.000000403205 -592.105987165418 -0.000000662291 -592.105987181967 -0.000000016550 -592.105987188525 -0.000000006558 -592.105987188762 -0.000000000236 -592.105987188777 -0.000000000015 -592.105987188784 -0.000000000007 -592.105987189 12 5.892577082841e+02 -2.921910251761e+03 9.702426192796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -18.788144 -18.776302 -14.047433 -9.954977 -9.950011 -9.943406 -9.938625 -9.913991 -9.906589 -9.904715 -9.903806 -9.890256 -9.885831 -0.962553 -0.953330 -0.899240 -0.759075 -0.730435 -0.693262 -0.661053 -0.650157 -0.619491 -0.562557 -0.546505 -0.514593 -0.508219 -0.475601 -0.440582 -0.422200 -0.410933 -0.404390 -0.377421 -0.374935 -0.367564 -0.364719 -0.351611 -0.348532 -0.337238 -0.327764 -0.323423 -0.317274 -0.296602 -0.288364 -0.242349 -0.217873 -0.192014 -0.152135 -0.024809 -0.003546 -0.002095 0.032482 0.032776 0.072841 0.087515 0.101482 0.109972 0.121979 0.128607 0.137151 0.142773 0.156610 0.163934 0.167682 0.180288 0.182661 0.184526 0.209613 0.228411 0.230674 0.234847 0.250141 0.257145 0.271253 0.278128 0.280541 0.286212 0.307614 0.313816 0.338401 0.345691 0.350929 0.356238 0.367349 0.378816 0.379902 0.388919 0.397650 0.408750 0.410611 0.414456 0.431939 0.438315 0.467300 0.485091 0.496542 0.503393 0.522095 0.547380 0.547897 0.566615 0.589098 0.590116 0.623620 0.640293 0.674722 0.684263 0.723316 0.735780 0.740133 0.753810 0.779162 0.820581 0.852137 0.862493 0.890125 0.906017 0.947025 0.954503 0.994800 1.003573 1.015618 1.025430 1.031690 1.042825 1.050840 1.091131 1.095965 1.124327 1.147189 1.161845 1.167052 1.187024 1.225669 1.282341 1.347303 1.406970 1.483262 1.699136 1.779902 22.285852 22.500602 22.571842 22.590828 22.617985 22.627194 22.675620 22.679456 22.771163 22.808337 31.507834 41.518177 41.548396 29.117226 29.116927 22.045329 15.956541 15.956191 15.956702 15.953554 15.956196 15.956442 15.954969 15.952248 15.955219 15.955013 2.564146 2.578369 1.847335 1.631397 1.604989 1.496485 1.751822 1.594255 1.525900 1.631610 1.732065 1.545638 1.528791 1.916892 1.440056 1.458759 1.453140 0.961138 1.398987 0.967002 1.139468 1.121388 1.398567 1.535734 1.556761 1.742942 1.573871 1.608857 2.102792 1.994013 1.824894 1.475174 1.323370 1.769685 1.695818 1.588455 1.427059 1.719247 1.399196 1.248329 1.327346 1.487945 1.295972 1.492066 1.714332 1.144030 1.623339 1.417097 1.387744 1.240102 1.478336 1.939209 1.173801 2.001924 1.329535 1.250165 1.343511 1.700480 1.659943 1.351109 1.758822 1.279135 1.287388 1.849925 1.963149 1.346879 1.904746 1.402839 2.225850 1.731096 1.674939 1.937262 1.428599 2.179808 1.518689 1.786512 1.991280 2.202882 2.038511 2.639008 1.583306 1.557980 2.417051 2.256987 2.672772 1.890705 2.188664 2.887429 1.842259 2.293498 2.624410 3.269370 2.830242 2.581844 2.558880 2.533560 2.513807 2.751413 2.836220 2.382537 3.063859 2.834116 2.699314 2.829928 2.869620 2.700023 2.681364 2.921153 2.515449 2.791327 2.836342 2.714021 2.560805 2.633534 2.694718 3.025879 2.997439 2.853853 2.628295 2.949014 2.641652 2.719022 2.891183 3.929141 5.060519 5.089512 57.410417 57.412718 57.409786 57.406169 57.401170 57.386447 57.398900 57.398371 57.393989 57.382994 80.071731 105.846385 105.843392 5.892577082841D+02 PT408S Sat Mar 3 19:54:30 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 N C C C C C C C C C C H H H H H H H H H H H -0.429217 -0.423432 -0.489797 0.051186 0.195089 0.078347 0.239880 0.086885 0.190160 -0.873571 -0.814612 -0.372816 -0.351299 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N 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 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 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 N 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 1.13230 0.85945 0.94669 0.90135 1.08114 1.05400 1.32138 0.28303 0.32086 0.53663 1.13232 0.85943 0.94853 0.90169 1.14114 0.97477 1.33377 0.37052 0.22881 0.54122 1.15912 0.83114 0.82234 0.74179 0.96851 0.98331 1.16851 0.16340 0.17151 0.48414 1.17424 0.81389 0.74315 0.45378 0.90703 0.89470 0.84517 -0.07280 -0.08860 0.25486 1.17425 0.81401 0.73644 0.40724 0.87928 0.88894 0.85271 -0.12761 -0.04764 0.23805 1.17424 0.81399 0.74963 0.30888 0.86404 0.88272 0.87158 -0.04979 0.02977 0.23311 1.17437 0.81410 0.75528 0.32116 0.84268 0.87607 0.84158 -0.07007 -0.00619 0.22136 1.17439 0.81391 0.76380 0.35838 0.95093 0.75526 0.83685 0.03896 0.03654 0.20487 1.17435 0.81404 0.76158 0.31281 0.92253 0.76951 0.86669 0.01802 -0.01060 0.20898 1.17418 0.81432 0.71804 0.74953 0.91527 0.89700 0.92005 0.24560 0.21685 0.21446 1.17417 0.81435 0.72198 0.71035 0.88789 0.91752 0.93443 0.17558 0.23423 0.23138 1.17432 0.81414 0.74523 0.53995 0.90847 0.92042 0.80595 0.09428 0.09607 0.26910 1.17433 0.81415 0.74621 0.55247 0.93033 0.90061 0.79906 0.12266 0.03236 0.26521 0.49702 0.21910 0.50845 0.25943 0.50845 0.25958 0.51068 0.24434 0.50694 0.24580 0.50694 0.24580 0.51022 0.27136 0.51148 0.24482 0.51125 0.24503 0.48684 0.14587 0.49151 0.17241 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 N C C C C C C C C C C H H H H H H H H H H H -0.436826 -0.432190 -0.493779 0.074562 0.184328 0.121835 0.229652 0.066112 0.162092 -0.865292 -0.801878 -0.367929 -0.337381 0.283884 0.232119 0.231967 0.244982 0.247260 0.247259 0.218421 0.243705 0.243725 0.367291 0.336082 0.00000 2.03347687e+00 1.04747268e+00 -1.17774359e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1686 2.6624 -0.0030 5.8140 -72.5908 -67.3509 -81.0670 1.6689 -0.0025 0.0136 1.0787 6.3187 -7.3974 1.6689 -0.0025 0.0136 5.0711 50.8803 0.0804 31.1437 -14.3428 0.0282 -0.7156 -0.6771 -0.0114 0.0104 -1757.9775 -1119.7943 -97.6150 81.2327 0.0539 -16.6238 0.0408 0.0497 -0.0858 -547.2863 -342.9146 -230.7053 -0.0344 -0.0109 -2.2446 0 -592.1059872 4.68E-9 5.024E-4 0.8020007,4.6978091,-5.4998098,1.2407832,-0.0018873,0.0100911 C01 [X(C10H11N1O2)] 2.0334769 1.0474727 -0.0011777 @ -0.000504780 -0.001264936 -0.000005261 -0.001211341 0.000817570 0.000000063 0.000309363 0.000665968 0.000004008 0.000098475 -0.000363011 -0.000005744 -0.000360158 -0.000654163 -0.000000139 -0.000663906 0.000250503 -0.000001765 -0.000115478 -0.000221410 0.000000881 -0.000396585 0.002225081 0.000003957 0.001122497 -0.001682969 0.000001421 0.000308994 -0.000214917 0.000000899 0.000855109 0.000221077 0.000000651 -0.000014550 0.000338624 0.000001644 -0.000081863 -0.000381263 -0.000000951 0.000143562 -0.000531793 -0.000001970 -0.000065923 0.000201582 -0.000203266 -0.000067650 0.000200919 0.000205091 -0.000216425 0.000194081 -0.000002138 -0.000311838 0.000049033 -0.000128734 -0.000311279 0.000049051 0.000128601 -0.000172484 -0.000100938 -0.000000298 0.000124501 0.000028372 0.000000617 0.000130956 0.000064414 0.000000082 0.000868409 -0.000135789 0.000002599 0.000532393 0.000244913 -0.000000246 166.11249999999995 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266589 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25723.inp" -scrdir="/scratch/" chk=000266589-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 000266589 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.002159 0.000494 0.009207 0.002572 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.672337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.3039448399 152 356 152 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 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 0 166.11249999999995 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696477 0.000000 4.776769 3.143774 0.000000 2.496910 3.820960 2.281296 0.000000 3.216876 4.835196 2.280902 1.458135 0.000000 3.781175 2.509737 1.403612 1.436565 2.333205 0.000000 4.525399 4.498779 1.409539 2.298369 1.397039 2.301480 0.000000 1.411084 4.289183 3.621668 1.425981 2.655104 2.460860 3.709644 0.000000 4.281941 1.418063 2.566766 2.497796 3.690062 1.417301 3.693274 2.872834 0.000000 3.281830 6.314979 3.744068 2.660531 1.511167 3.805243 2.586361 3.368880 5.101751 0.000000 5.850624 5.652921 2.536776 3.782379 2.634140 3.727021 1.505197 5.171184 5.059957 3.250307 0.000000 2.406256 3.734482 4.183030 2.443818 3.866939 2.801398 4.672943 1.405544 2.461913 4.753835 6.177253 0.000000 3.724670 2.415578 3.775926 2.836588 4.265231 2.416313 4.665221 2.460744 1.404843 5.463525 6.130221 1.421443 0.000000 5.766759 3.055584 1.017885 3.270880 3.251656 2.170921 2.146627 4.558553 2.952017 4.664475 2.781510 4.954950 4.309359 0.000000 3.098775 6.723942 4.365966 3.026941 2.187334 4.264438 3.317645 3.441676 5.458925 1.109752 4.003741 4.812446 5.659729 5.301616 0.000000 3.100306 6.724469 4.365859 3.027667 2.187410 4.264866 3.317217 3.442885 5.459607 1.109774 4.002829 4.813716 5.660780 5.301434 1.796477 0.000000 4.382339 6.955497 4.083719 3.550044 2.170894 4.481294 2.725537 4.427414 5.858345 1.104212 2.829353 5.789672 6.386581 4.868934 1.772083 1.772073 0.000000 6.109063 6.347225 3.274983 4.254329 3.007619 4.362462 2.173270 5.571702 5.705403 3.296554 1.106174 6.652365 6.706937 3.550875 3.808394 4.206590 2.695963 0.000000 6.108794 6.347673 3.275233 4.254278 3.007387 4.362647 2.173251 5.571578 5.705707 3.296099 1.106168 6.652410 6.707169 3.551363 4.206901 3.806722 2.695957 1.780824 0.000000 6.690896 5.505952 2.641728 4.424924 3.507537 4.013625 2.169531 5.849660 5.190425 4.317685 1.105109 6.690553 6.414512 2.456829 5.050312 5.049298 3.933968 1.779554 1.779547 0.000000 2.596678 4.601955 5.274670 3.430120 4.789522 3.895137 5.706483 2.156358 3.449091 5.481881 7.204634 1.093742 2.187015 6.046092 5.420878 5.422289 6.561432 7.640612 7.640607 7.760150 0.000000 4.593712 2.602264 4.697416 3.930645 5.356457 3.406381 5.695072 3.449368 2.153478 6.552043 7.132670 2.188174 1.094061 5.092151 6.719008 6.720115 7.480614 7.724621 7.724915 7.334189 2.524864 0.000000 0.986839 6.171120 4.723803 2.559424 2.795659 3.979682 4.184971 1.988894 4.759685 2.472401 5.359661 3.242022 4.444870 5.740623 2.247070 2.246933 3.543890 5.532106 5.531056 6.295614 3.565053 5.397593 0.000000 6.186723 0.986605 2.761131 4.032331 4.785087 2.604730 4.170368 4.781594 2.008911 6.295786 5.127984 4.465453 3.258626 2.382237 6.783639 6.783933 6.795326 5.847004 5.847511 4.821466 5.415061 3.572943 6.531324 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:10,11,12,13,5,7,8,9,4,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24OONC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s2s6;s5;s7;s8;s9s12;s3;s10;s10;s10;s11;s11;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0541077 0.7634526 0.4452858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4775 LenP2D= 16676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.850271268776 -591.901004308615 -0.050733039839 -592.059492656305 -0.158488347690 -592.078952802693 -0.019460146388 -592.103565674602 -0.024612871910 -592.105820551312 -0.002254876710 -592.105964460112 -0.000143908800 -592.105981035308 -0.000016575196 -592.105983326909 -0.000002291601 -592.105974942292 0.000008384617 -592.105975039355 -0.000000097063 -592.105975072255 -0.000000032901 -592.105975101175 -0.000000028920 -592.105975105628 -0.000000004453 -592.105975105805 -0.000000000177 -592.105975105836 -0.000000000031 -592.105975105831 0.000000000005 -592.105975106 17 5.892577892804e+02 -2.921910340399e+03 9.702426311727e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 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= 6.58D-15 1.33D-09 XBig12= 3.63D+02 1.39D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 1.19D+02 2.27D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 6.70D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 3.66D-04 1.99D-03. 50 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 3.86D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 3.61D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 1.04D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.035 -5.587 143.491 0.011 0.015 59.126 309.445 -15.527 313.057 0.029 0.035 91.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.200S Sat Mar 3 19:58:39 2018 -18.78814 -18.77631 -14.04743 -9.95498 -9.95001 -9.94341 -9.93863 -9.91399 -9.90659 -9.90472 -9.90380 -9.89025 -9.88582 -0.96255 -0.95333 -0.89924 -0.75907 -0.73043 -0.69326 -0.66106 -0.65016 -0.61949 -0.56256 -0.54650 -0.51459 -0.50822 -0.47560 -0.44058 -0.42220 -0.41093 -0.40439 -0.37742 -0.37493 -0.36756 -0.36472 -0.35161 -0.34853 -0.33724 -0.32776 -0.32342 -0.31727 -0.29660 -0.28837 -0.24235 -0.21787 -0.19202 -0.15214 -0.02481 -0.00355 -0.00210 0.03248 0.03277 0.07284 0.08752 0.10149 0.10998 0.12198 0.12860 0.13715 0.14277 0.15661 0.16393 0.16768 0.18029 0.18266 0.18452 0.20961 0.22842 0.23067 0.23485 0.25014 0.25713 0.27126 0.27813 0.28054 0.28626 0.30760 0.31383 0.33839 0.34569 0.35092 0.35623 0.36735 0.37881 0.37989 0.38890 0.39768 0.40875 0.41060 0.41453 0.43197 0.43833 0.46729 0.48510 0.49653 0.50339 0.52209 0.54738 0.54790 0.56660 0.58910 0.59010 0.62363 0.64030 0.67471 0.68426 0.72332 0.73576 0.74013 0.75381 0.77917 0.82057 0.85214 0.86250 0.89013 0.90602 0.94702 0.95449 0.99481 1.00358 1.01562 1.02543 1.03167 1.04283 1.05085 1.09113 1.09596 1.12433 1.14718 1.16184 1.16700 1.18703 1.22567 1.28234 1.34730 1.40697 1.48326 1.69913 1.77988 22.28585 22.50060 22.57184 22.59083 22.61799 22.62719 22.67562 22.67946 22.77116 22.80834 31.50784 41.51817 41.54839 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 N C C C C C C C C C C H H H H H H H H H H H -0.436837 -0.432190 -0.493731 0.074423 0.184492 0.121872 0.229604 0.066070 0.162042 -0.865284 -0.801832 -0.367899 -0.337374 0.283886 0.232112 0.231960 0.244992 0.247248 0.247247 0.218418 0.243685 0.243719 0.367294 0.336083 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 N C C C C C C C C C C -0.069543 -0.096107 -0.209845 0.074423 0.184492 0.121872 0.229604 0.066070 0.162042 -0.156220 -0.088919 -0.124214 -0.093654 0.00000 1.96312194e+00 -1.17372867e+00 1.17795807e-03 1.66035192e+02 -5.58747191e+00 1.43490847e+02 1.14298266e-02 1.54322562e-02 5.91257637e+01 -267.1287 -82.2146 -6.5870 -1.9794 -0.0007 -0.0005 -0.0003 7.9500 89.7281 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 -267.1258 -82.1396 89.6899 118.7350 140.4519 174.1214 193.2327 206.8006 251.6207 284.9316 292.3469 308.1610 358.5135 369.1496 436.9284 446.6366 528.1467 541.0340 546.7202 575.8259 593.5453 637.2636 675.4862 717.2035 732.9764 800.9210 802.8436 911.7581 964.9728 974.9528 1025.0530 1027.9573 1045.4579 1083.0990 1123.2197 1136.3847 1158.2313 1178.5170 1271.2963 1278.4443 1322.0921 1344.2430 1395.8272 1397.2036 1410.4108 1424.8890 1460.4026 1461.6138 1478.2915 1485.2978 1492.2050 1512.1829 1595.0002 1612.8791 1644.0295 2942.6637 2974.4874 3007.8127 3051.6638 3066.4411 3071.9191 3157.9014 3178.1816 3598.1987 3610.4999 3613.5385 1.0900 1.0186 2.3683 3.2866 7.0480 1.1316 4.1276 1.2914 2.6198 3.9995 5.1446 4.2876 3.6664 5.0779 7.5824 1.1411 4.8305 5.9057 4.2650 4.2662 3.5680 4.4976 5.0297 7.2296 6.5539 3.7772 1.4058 1.3422 2.7934 1.5075 2.5305 1.3729 1.4895 1.7941 1.4665 1.8562 3.1064 1.7233 1.7584 2.0086 3.8243 2.9833 1.3290 3.3113 1.2693 4.1068 1.0443 3.8337 1.1286 1.0450 1.1073 4.0866 7.6226 7.0156 6.8526 1.0398 1.0372 1.0986 1.0983 1.0937 1.0977 1.0879 1.0962 1.0800 1.0666 1.0659 0.0458 0.0040 0.0112 0.0273 0.0819 0.0202 0.0908 0.0325 0.0977 0.1913 0.2591 0.2399 0.2777 0.4077 0.8529 0.1341 0.7939 1.0185 0.7511 0.8334 0.7406 1.0761 1.3521 2.1910 2.0746 1.4276 0.5339 0.6574 1.5325 0.8443 1.5666 0.8548 0.9592 1.2401 1.0901 1.4123 2.4553 1.4102 1.6744 1.9342 3.9384 3.1762 1.5256 3.8086 1.4877 4.9127 1.3123 4.8255 1.4532 1.3583 1.4527 5.5059 11.4255 10.7527 10.9126 5.3048 5.4069 5.8560 6.0262 6.0593 6.1029 6.3920 6.5238 8.2381 8.1922 8.2002 85.8669 0.0035 11.6304 0.1290 0.0357 20.5866 1.1281 87.5767 0.0979 17.4509 0.5554 0.6090 6.3323 1.8337 0.3993 151.5849 20.8957 0.4398 14.2865 0.0272 40.6341 0.0123 0.3101 1.1001 21.5641 4.0594 47.6150 0.0363 8.9845 19.3501 22.0668 5.5069 0.2317 0.8936 250.0939 28.6106 66.4784 48.6516 5.1920 25.2743 72.4519 67.5349 19.0657 27.3784 2.7449 17.8507 23.2997 28.0103 11.2321 4.0082 17.0444 118.6678 8.7040 2.6078 10.2055 47.2366 43.0533 23.7179 16.2921 21.1214 22.0238 7.3557 6.4044 32.2996 31.9496 28.6391 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.97 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 0.02 -0.02 0.01 0.00 0.00 -0.04 0.21 0.45 0.30 -0.21 -0.45 0.30 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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