Gaussian 09 GINC-KIMIK2067 CBGUSER 000272426 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25016.inp" -scrdir="/scratch/" chk=000272426.chk nprocshared=4 mem=3GB #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 000272426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 2 8 9 4 5 6 7 12 6 13 7 14 15 16 10 17 11 18 11 19 20 21 22 23 1.4303 1.4113 1.4113 1.4086 1.4086 1.4041 1.4042 1.4932 1.3938 1.0894 1.3938 1.0894 1.0898 1.0898 1.3889 1.0733 1.3889 1.0733 1.4294 1.0714 1.0713 1.0984 1.0984 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 4 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 10 1 1 11 8 8 11 9 9 10 3 3 3 21 21 22 1 1 1 2 2 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 11 11 11 12 12 12 12 12 12 8 9 9 4 5 5 7 12 12 6 13 13 7 14 14 4 15 15 5 16 16 10 17 17 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 125.9282 125.9283 108.1435 120.1507 120.1504 119.6989 119.0787 120.4601 120.457 119.8354 120.5683 119.5963 119.8353 120.5678 119.5968 120.7758 119.8738 119.3504 120.7758 119.873 119.3512 107.9752 122.582 129.4428 107.9752 122.582 129.4428 107.9531 126.5385 125.5083 107.9531 126.5384 125.5085 112.3616 112.3649 110.7317 106.8283 107.1215 107.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 2 2 9 9 2 2 8 8 1 1 5 5 1 1 4 4 7 7 12 12 6 6 12 12 6 6 6 7 7 7 2 2 13 13 2 2 14 14 1 1 17 17 1 1 18 18 8 8 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 4 5 4 5 10 17 10 17 11 18 11 18 6 13 6 13 7 14 7 14 4 15 4 15 5 16 5 16 21 22 23 21 22 23 3 15 3 15 3 16 3 16 11 19 11 19 10 20 10 20 9 20 9 20 0.0421 -179.9601 179.9719 -0.0303 179.9545 -0.0636 0.0143 179.9962 -179.95 0.0635 -0.0097 -179.9963 -179.9628 0.035 0.0394 -179.9628 179.963 -0.0344 -0.0392 179.9634 -0.0887 179.8852 -179.3431 0.6307 0.0889 -179.8847 179.3433 -0.6303 -150.5787 -30.063 89.6799 30.1772 150.6929 -89.5643 0.0251 -179.9489 -179.9727 0.0532 -0.0254 179.9483 179.972 -0.0543 -0.0132 179.9925 -179.9935 0.0121 0.0016 -179.9933 179.987 -0.008 0.0072 -179.9978 -179.9984 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4200 LenP2D= 14778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01291 0.01469 0.01545 0.01674 0.01775 0.01809 0.01928 0.01952 0.01985 0.01989 0.02053 0.02057 0.02074 0.02084 0.02092 0.02115 0.02118 0.07144 0.07235 0.12275 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16089 0.22000 0.22000 0.22957 0.23604 0.24995 0.25000 0.25000 0.26072 0.33599 0.33661 0.33863 0.33937 0.34835 0.34840 0.34881 0.35039 0.36815 0.36915 0.37060 0.37234 0.38828 0.40499 0.41039 0.41431 0.41991 0.42768 0.44540 0.44787 0.45308 0.45577 0.46985 0.51509 RFO step: Lambda=-6.15463937D-06. 1 2 3 0.00144607 0.00000205 0.00000000 0.00000176 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.70978 2.66052 2.66052 2.68077 2.68078 2.67916 2.67918 2.86866 2.66336 2.06618 2.66334 2.06618 2.07257 2.07257 2.63530 2.05253 2.63530 2.05253 2.72701 2.05841 2.05841 2.08772 2.08771 2.09392 2.19793 2.19793 1.88733 2.10788 2.10787 2.06744 2.04747 2.11780 2.11777 2.10217 2.10579 2.07522 2.10218 2.10578 2.07522 2.12355 2.08367 2.07596 2.12355 2.08367 2.07596 1.89317 2.13026 2.25976 1.89317 2.13026 2.25976 1.87556 2.19389 2.21374 1.87556 2.19389 2.21374 1.94756 1.94755 1.94171 1.88240 1.87036 1.87038 -0.00169 -3.14028 3.14062 0.00203 -3.14145 0.00025 -0.00046 3.14124 3.14157 -0.00024 0.00059 -3.14122 -3.13988 -0.00257 -0.00122 3.13609 3.13989 0.00260 0.00123 -3.13606 0.00640 -3.13455 -3.11700 0.02524 -0.00640 3.13454 3.11700 -0.02524 -2.63290 -0.52561 1.56235 0.52762 2.63491 -1.56032 -0.00270 3.13825 -3.14010 0.00086 0.00270 -3.13824 3.14006 -0.00088 0.00016 -3.14137 -3.14155 0.00011 -0.00048 3.14129 3.14135 -0.00007 0.00020 -3.14157 -3.14146 -0.00005 0.00001 -0.00006 -0.00006 -0.00012 -0.00012 -0.00034 -0.00034 0.00012 -0.00016 -0.00009 -0.00016 -0.00009 -0.00005 -0.00005 0.00020 -0.00030 0.00020 -0.00030 -0.00044 -0.00026 -0.00026 -0.00022 -0.00022 -0.00022 0.00025 0.00025 -0.00049 0.00021 0.00021 -0.00043 -0.00024 0.00012 0.00012 0.00019 0.00009 -0.00027 0.00019 0.00009 -0.00027 0.00015 -0.00001 -0.00014 0.00015 -0.00001 -0.00014 0.00036 -0.00016 -0.00020 0.00036 -0.00016 -0.00020 -0.00011 -0.00023 0.00034 -0.00011 -0.00023 0.00034 -0.00014 -0.00014 -0.00013 0.00018 0.00013 0.00013 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00030 -0.00012 -0.00012 -0.00005 -0.00005 -0.00001 -0.00001 -0.00018 -0.00021 0.00006 -0.00021 0.00006 0.00006 0.00006 -0.00007 0.00004 -0.00007 0.00004 0.00018 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00011 -0.00011 0.00023 -0.00003 -0.00003 0.00006 0.00001 0.00000 0.00000 -0.00004 0.00023 -0.00020 -0.00004 0.00023 -0.00020 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 -0.00012 0.00004 0.00008 -0.00012 0.00004 0.00008 0.00001 -0.00031 0.00030 0.00001 -0.00031 0.00030 -0.00031 -0.00031 -0.00020 0.00039 0.00025 0.00025 -0.00002 -0.00005 0.00006 0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00000 -0.00004 0.00006 0.00002 -0.00015 -0.00013 -0.00011 -0.00009 0.00015 0.00013 0.00011 0.00009 0.00003 0.00014 -0.00007 0.00004 -0.00003 -0.00014 0.00007 -0.00004 0.00002 0.00009 0.00005 -0.00009 -0.00002 -0.00005 0.00004 -0.00007 0.00002 -0.00009 -0.00004 0.00007 -0.00002 0.00009 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00017 -0.00027 -0.00027 -0.00024 -0.00024 -0.00074 -0.00074 0.00040 -0.00043 -0.00022 -0.00043 -0.00022 -0.00005 -0.00005 0.00043 -0.00076 0.00043 -0.00076 -0.00090 -0.00063 -0.00063 -0.00065 -0.00065 -0.00065 0.00100 0.00100 -0.00199 0.00090 0.00090 -0.00181 -0.00124 0.00062 0.00062 0.00088 0.00093 -0.00181 0.00088 0.00093 -0.00181 0.00064 0.00022 -0.00086 0.00064 0.00022 -0.00086 0.00157 -0.00068 -0.00089 0.00158 -0.00068 -0.00089 -0.00058 -0.00188 0.00246 -0.00058 -0.00188 0.00246 -0.00118 -0.00118 -0.00103 0.00166 0.00098 0.00098 0.00008 0.00062 -0.00051 0.00003 0.00092 0.00017 0.00143 0.00068 -0.00128 -0.00009 -0.00178 -0.00060 0.00001 -0.00040 -0.00051 -0.00092 0.00000 0.00041 0.00052 0.00093 0.00041 0.00054 0.00066 0.00079 -0.00040 -0.00055 -0.00065 -0.00080 -0.00038 0.00010 -0.00014 -0.00010 0.00038 0.00014 0.00004 -0.00009 0.00043 0.00030 -0.00006 0.00009 -0.00046 -0.00031 -0.00054 -0.00066 0.00029 0.00016 0.00144 0.00094 0.00013 -0.00037 -0.00056 -0.00005 -0.00043 0.00008 -0.00047 -0.00039 -0.00039 -0.00028 -0.00029 -0.00075 -0.00075 0.00023 -0.00064 -0.00016 -0.00064 -0.00016 0.00001 0.00001 0.00036 -0.00073 0.00036 -0.00073 -0.00072 -0.00064 -0.00064 -0.00063 -0.00063 -0.00067 0.00088 0.00088 -0.00176 0.00087 0.00087 -0.00174 -0.00124 0.00061 0.00062 0.00085 0.00116 -0.00201 0.00085 0.00116 -0.00201 0.00064 0.00038 -0.00102 0.00064 0.00038 -0.00102 0.00145 -0.00064 -0.00081 0.00145 -0.00064 -0.00081 -0.00057 -0.00219 0.00276 -0.00057 -0.00219 0.00276 -0.00149 -0.00149 -0.00123 0.00205 0.00123 0.00123 0.00007 0.00057 -0.00045 0.00005 0.00094 0.00021 0.00138 0.00065 -0.00128 -0.00013 -0.00173 -0.00057 -0.00014 -0.00052 -0.00063 -0.00101 0.00015 0.00054 0.00064 0.00102 0.00044 0.00069 0.00059 0.00083 -0.00043 -0.00069 -0.00058 -0.00084 -0.00036 0.00019 -0.00008 -0.00019 0.00036 0.00009 0.00009 -0.00016 0.00045 0.00021 -0.00010 0.00016 -0.00047 -0.00022 -0.00052 -0.00064 0.00028 0.00016 0.00139 0.00091 0.00013 -0.00036 -0.00054 -0.00005 -0.00042 0.00008 2.70932 2.66013 2.66013 2.68049 2.68050 2.67841 2.67843 2.86889 2.66272 2.06602 2.66270 2.06602 2.07258 2.07259 2.63566 2.05180 2.63566 2.05180 2.72628 2.05778 2.05778 2.08709 2.08707 2.09325 2.19881 2.19881 1.88557 2.10875 2.10874 2.06569 2.04623 2.11842 2.11839 2.10302 2.10695 2.07321 2.10302 2.10694 2.07321 2.12419 2.08405 2.07494 2.12419 2.08405 2.07494 1.89462 2.12961 2.25895 1.89462 2.12962 2.25895 1.87498 2.19170 2.21650 1.87498 2.19170 2.21650 1.94607 1.94606 1.94047 1.88444 1.87159 1.87162 -0.00162 -3.13971 3.14017 0.00208 -3.14051 0.00046 0.00092 -3.14129 3.14029 -0.00037 -0.00114 3.14139 -3.14003 -0.00309 -0.00185 3.13509 3.14004 0.00314 0.00186 -3.13503 0.00684 -3.13386 -3.11641 0.02607 -0.00683 3.13385 3.11642 -0.02608 -2.63325 -0.52542 1.56227 0.52743 2.63527 -1.56023 -0.00262 3.13809 -3.13965 0.00106 0.00260 -3.13809 3.13959 -0.00110 -0.00036 3.14118 -3.14127 0.00027 0.00091 -3.14099 3.14147 -0.00043 -0.00034 3.14157 3.14131 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000494 0.000161 0.005045 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.862613e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 12 2 8 9 4 5 6 7 12 6 13 7 14 15 16 10 17 11 18 11 19 20 21 22 23 1.434 1.4079 1.4079 1.4186 1.4186 1.4178 1.4178 1.518 1.4094 1.0934 1.4094 1.0934 1.0968 1.0968 1.3945 1.0862 1.3945 1.0862 1.4431 1.0893 1.0893 1.1048 1.1048 1.1081 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 2 2 8 1 1 4 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 1 1 10 1 1 11 8 8 11 9 9 10 3 3 3 21 21 22 1 1 1 2 2 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 11 11 11 12 12 12 12 12 12 8 9 9 4 5 5 7 12 12 6 13 13 7 14 14 4 15 15 5 16 16 10 17 17 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 125.9318 125.9319 108.1362 120.7724 120.7721 118.4553 117.3111 121.3411 121.3394 120.4457 120.6526 118.9012 120.4458 120.6523 118.9015 121.6705 119.3856 118.9439 121.6705 119.3855 118.944 108.4704 122.0549 129.4747 108.4704 122.0549 129.4747 107.4615 125.7006 126.838 107.4614 125.7006 126.838 111.5868 111.5865 111.2515 107.8533 107.1638 107.1651 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D49 D50 D51 D52 D53 8 8 9 9 2 2 9 9 2 2 8 8 1 1 5 5 1 1 4 4 7 7 12 12 6 6 12 12 6 6 6 7 7 7 2 2 13 13 2 2 14 14 1 1 17 17 1 1 18 18 8 8 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 4 5 4 5 10 17 10 17 11 18 11 18 6 13 6 13 7 14 7 14 4 15 4 15 5 16 5 16 21 22 23 21 22 23 3 15 3 15 3 16 3 16 11 19 11 19 10 20 10 20 9 20 9 -0.0966 -179.9246 179.9442 0.1162 -179.9916 0.0145 -0.0263 -180.0203 179.9988 -0.0137 0.0336 180.0211 -179.9021 -0.1471 -0.0702 179.6849 179.9022 0.149 0.0703 -179.6829 0.3667 -179.5964 -178.591 1.4459 -0.3666 179.5959 178.5911 -1.4464 -150.8539 -30.1153 89.5161 30.2305 150.969 -89.3995 -0.1549 179.8083 -179.9142 0.049 0.1547 -179.808 179.9121 -0.0505 0.0092 180.013 -179.9974 0.0063 -0.0276 -180.0175 179.9861 -0.0038 0.0114 180.0012 180.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430295 0.000000 4.243371 2.813076 0.000000 2.460426 1.408580 2.432494 0.000000 2.460430 1.408588 2.432496 2.436029 0.000000 3.733196 2.424909 1.404147 1.393777 2.799910 0.000000 3.733190 2.424907 1.404157 2.799907 1.393769 2.420695 0.000000 1.411306 2.531092 5.198652 2.966859 3.790790 4.360185 4.954184 0.000000 1.411307 2.531093 5.198651 3.790787 2.966858 4.954187 4.360175 2.285617 0.000000 2.265113 3.650350 6.432605 4.316643 4.702704 5.702536 5.998244 1.388921 2.279499 0.000000 2.265114 3.650351 6.432604 4.702702 4.316643 5.998249 5.702528 2.279499 1.388921 1.429379 0.000000 5.736504 4.306213 1.493186 3.799269 3.799244 2.515349 2.515319 6.663358 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3.420699 1.096759 5.938005 5.037452 6.896169 6.426605 2.766687 4.998699 2.468598 4.335122 0.000000 2.187472 2.836036 5.190504 2.740738 4.240183 4.096576 5.213482 1.086152 3.312057 2.247298 3.353619 6.602308 2.056107 4.789671 4.524475 6.251837 0.000000 2.187472 2.836039 5.190503 4.240179 2.740738 5.213484 4.096567 3.312057 1.086152 3.353619 2.247298 6.602288 4.789674 2.056103 6.251837 4.524468 4.293910 0.000000 3.325621 4.669121 7.462528 5.190324 5.800120 6.599384 7.085869 2.214519 3.342489 1.089266 2.270201 8.958710 4.733872 5.864377 7.177528 7.964611 2.721079 4.382826 0.000000 3.325621 4.669122 7.462527 5.800117 5.190324 7.085873 6.599376 3.342489 2.214519 2.270201 1.089266 8.958702 5.864382 4.733866 7.964614 7.177521 4.382826 2.721079 2.749217 0.000000 6.321780 4.911573 2.181507 4.618716 4.120837 3.432221 2.730867 7.368435 7.086930 8.563842 8.412114 1.104774 5.554038 4.802954 3.760070 2.529874 7.335720 6.793314 9.553783 9.293425 0.000000 6.321768 4.911560 2.181499 4.120545 4.618958 2.730428 3.432560 7.086739 7.368594 8.412015 8.563914 1.104767 4.802510 5.554405 2.529044 3.760627 6.792949 7.336034 9.293262 9.553916 1.785892 0.000000 6.297138 4.890060 2.179811 4.359472 4.358867 3.093810 3.092972 7.203625 7.203225 8.461120 8.460926 1.108056 5.175265 5.174366 3.205563 3.204112 7.045887 7.045114 9.396856 9.396517 1.780679 1.780689 0.000000 3.3718482 0.4832652 0.4238234 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4191 LenP2D= 14709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.58D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.625828342563 -479.663746192350 -0.037917849787 -479.798299239507 -0.134553047157 -479.805719860761 -0.007420621254 -479.851373934496 -0.045654073735 -479.851921363202 -0.000547428707 -479.852018592610 -0.000097229408 -479.852030132547 -0.000011539936 -479.851986352349 0.000043780198 -479.851986499285 -0.000000146937 -479.851986607627 -0.000000108341 -479.851986652157 -0.000000044531 -479.851986656872 -0.000000004715 -479.851986657113 -0.000000000240 -479.851986657167 -0.000000000055 -479.851986657166 0.000000000001 -479.851986657 16 4.777618277041e+02 -2.362543912488e+03 7.806350028705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01757314e-01 -9.91207391e-05 -2.43953862e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003652719 -0.000000207 0.000139696 0.011607583 -0.000000582 -0.000122889 -0.006555660 0.000002816 0.001928470 0.006704685 0.003484702 -0.000529662 0.006705044 -0.003483216 -0.000529759 -0.001506358 0.003168789 0.000130795 -0.001506545 -0.003166590 0.000129582 -0.001236352 -0.010392097 -0.000016085 -0.001236718 0.010392408 0.000001916 -0.003233990 -0.000249277 0.000014020 -0.003234927 0.000249330 -0.000012612 -0.012441627 0.000000237 -0.000243609 0.000750870 0.002151823 0.000107668 0.000750240 -0.002152000 0.000108650 -0.002640830 0.003373032 0.000311760 -0.002640169 -0.003374898 0.000312486 -0.003895599 0.007928181 0.000017873 -0.003895223 -0.007928363 0.000017428 0.009206133 0.009147681 -0.000015517 0.009207030 -0.009147639 -0.000017182 -0.000773889 -0.004029418 0.001171356 -0.000769065 0.004031667 0.001164991 -0.003017352 -0.000006378 -0.004069373 0.012441627 0.004392837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.854934576718 -479.854954996131 -0.000020419412 -479.854949279255 0.000005716876 -479.854957418253 -0.000008138998 -479.854918254462 0.000039163791 -479.854918400286 -0.000000145825 -479.854918416679 -0.000000016393 -479.854918519444 -0.000000102764 -479.854918525290 -0.000000005846 -479.854918525482 -0.000000000192 -479.854918525563 -0.000000000081 -479.854918526 11 4.773542061390e+02 -2.352716370909e+03 7.759551141668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -14.055259 -9.956427 -9.918626 -9.918616 -9.916942 -9.911364 -9.911341 -9.908888 -9.908873 -9.895062 -9.888945 -9.888718 -0.904964 -0.786809 -0.733289 -0.684643 -0.681446 -0.653188 -0.618896 -0.559792 -0.551070 -0.505920 -0.504612 -0.493787 -0.427635 -0.419339 -0.408576 -0.391010 -0.383286 -0.375763 -0.371743 -0.370820 -0.346885 -0.337199 -0.331963 -0.317429 -0.313579 -0.301630 -0.245717 -0.231880 -0.188815 -0.187578 -0.048985 -0.043651 0.011387 0.040186 0.072236 0.093445 0.102237 0.105592 0.112014 0.134171 0.135162 0.140609 0.146746 0.146976 0.159873 0.170884 0.178164 0.179713 0.186475 0.209924 0.234301 0.237096 0.244348 0.261942 0.262250 0.281801 0.287353 0.305340 0.305730 0.306895 0.309054 0.330193 0.337251 0.350103 0.350676 0.358586 0.361054 0.376788 0.386338 0.392899 0.393320 0.404966 0.408712 0.420805 0.423096 0.428102 0.440546 0.443468 0.452305 0.478442 0.488542 0.509890 0.524371 0.585444 0.596172 0.608633 0.619635 0.639489 0.645119 0.659011 0.666928 0.732390 0.735117 0.752592 0.852882 0.862800 0.889533 0.915652 0.917510 0.943820 0.981892 0.982461 1.019902 1.025932 1.041539 1.049651 1.082416 1.086202 1.110596 1.139207 1.205572 1.264432 1.282748 1.305227 1.355607 1.453586 1.468241 1.518115 22.281185 22.392366 22.480918 22.544893 22.570169 22.608695 22.632380 22.653929 22.712669 22.745405 22.780069 31.503000 22.045551 15.956831 15.955806 15.956968 15.956446 15.953203 15.955646 15.954253 15.955410 15.956219 15.956619 15.955835 1.852443 1.506104 1.587249 1.575672 1.596988 1.665150 1.604331 1.439723 1.596094 1.515137 1.313326 1.209226 1.257320 1.311705 1.320891 1.229507 1.093656 1.419226 1.010726 1.312575 1.222499 1.313920 1.360586 1.497431 1.022479 1.375159 1.171866 1.128116 1.410500 1.198711 1.438143 1.352064 1.660700 1.443241 1.229440 1.251655 1.550951 1.289538 1.341200 1.490642 1.251476 1.189352 1.307266 1.253713 1.243079 0.877829 1.382165 1.436790 0.866160 1.749430 1.177895 1.201997 1.399024 1.341777 1.077739 1.297923 1.499239 1.513100 1.743392 1.434736 1.356336 1.125010 1.731544 1.395271 1.359606 1.432179 1.758089 1.784236 1.730364 1.865802 1.716586 2.150666 1.766946 1.645055 1.903433 2.277018 2.223445 1.846791 2.181089 1.571154 1.604489 1.779694 2.322380 2.673310 2.588324 1.981431 2.472108 3.255196 3.353836 2.182249 2.193443 2.242330 2.313183 2.271354 2.614007 2.506869 3.136699 2.847030 2.844469 2.933390 2.846353 2.875337 2.797778 3.046404 2.625832 2.818852 2.693306 2.851796 2.836751 2.581822 2.653364 2.549318 2.685206 2.834869 2.752412 3.469988 2.849547 3.475048 57.409190 57.404140 57.401134 57.412463 57.408288 57.399902 57.400654 57.383637 57.397672 57.386257 57.382473 80.071728 4.773542061390D+02 PT329.100S 2018-03-14T15:28:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C H H H H H H H H H H H -0.220433 0.508295 0.476672 -0.355958 -0.355978 -0.416957 -0.416728 -0.182883 -0.182882 -0.319094 -0.319096 -0.821156 0.227370 0.227370 0.237228 0.237224 0.243090 0.243090 0.250872 0.250873 0.226127 0.226121 0.236834 0.00000 -9.91136 -9.91134 -9.90889 -9.90887 -9.89506 -9.88894 -9.88872 -0.90496 -0.78681 -0.73329 -0.68464 -0.68145 -0.65319 -0.61890 -0.55979 -0.55107 -0.50592 -0.50461 -0.49379 -0.42763 -0.41934 -0.40858 -0.39101 -0.38329 -0.37576 -0.37174 -0.37082 -0.34689 -0.33720 -0.33196 -0.31743 -0.31358 -0.30163 -0.24572 -0.23188 -0.18882 -0.18758 -0.04898 -0.04365 0.01139 0.04019 0.07224 0.09344 0.10224 0.10559 0.11201 0.13417 0.13516 0.14061 0.14675 0.14698 0.15987 0.17088 0.17816 0.17971 0.18648 0.20992 0.23430 0.23710 0.24435 0.26194 0.26225 0.28180 0.28735 0.30534 0.30573 0.30689 0.30905 0.33019 0.33725 0.35010 0.35068 0.35859 0.36105 0.37679 0.38634 0.39290 0.39332 0.40497 0.40871 0.42081 0.42310 0.42810 0.44055 0.44347 0.45231 0.47844 0.48854 0.50989 0.52437 0.58544 0.59617 0.60863 0.61964 0.63949 0.64512 0.65901 0.66693 0.73239 0.73512 0.75259 0.85288 0.86280 0.88953 0.91565 0.91751 0.94382 0.98189 0.98246 1.01990 1.02593 1.04154 1.04965 1.08242 1.08620 1.11060 1.13921 1.20557 1.26443 1.28275 1.30523 1.35561 1.45359 1.46824 1.51811 22.28119 22.39237 22.48092 22.54489 22.57017 22.60870 22.63238 22.65393 22.71267 22.74541 22.78007 31.50300 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 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 -14.05526 -9.95643 -9.91863 -9.91862 -9.91694 -9.91136 -9.91134 -9.90889 -9.90887 -9.89506 -9.88894 -9.88872 -0.90496 -0.78681 -0.73329 -0.68464 -0.68145 -0.65319 -0.61890 -0.55979 -0.55107 -0.50592 -0.50461 -0.49379 -0.42763 -0.41934 -0.40858 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15920 0.83104 0.83110 0.71642 0.98088 0.99140 1.11535 0.08771 0.08855 0.41219 1.17437 0.81414 0.76597 0.29435 0.80937 0.95460 0.81667 -0.09681 -0.23221 0.19962 1.17441 0.81407 0.75732 0.38786 0.89940 0.91322 0.76272 -0.12130 -0.24742 0.20880 1.17433 0.81409 0.74861 0.53789 0.92599 0.91998 0.78534 0.07535 0.11754 0.25568 1.17433 0.81409 0.74861 0.53789 0.92600 0.91998 0.78534 0.07533 0.11757 0.25568 1.17439 0.81403 0.75072 0.56167 0.91807 0.93018 0.76228 0.10678 0.13213 0.24942 1.17439 0.81403 0.75071 0.56169 0.91807 0.93018 0.76228 0.10663 0.13207 0.24941 1.17433 0.81433 0.75754 0.43842 0.88093 0.87076 0.85595 0.00520 0.11235 0.26503 1.17433 0.81433 0.75754 0.43842 0.88092 0.87076 0.85595 0.00520 0.11235 0.26503 1.17436 0.81426 0.74884 0.53161 0.92118 0.89920 0.80304 0.10672 0.04392 0.26936 1.17436 0.81426 0.74883 0.53161 0.92118 0.89920 0.80304 0.10673 0.04391 0.26937 1.17420 0.81433 0.72329 0.73001 0.87112 0.93466 0.92488 0.14757 0.25360 0.23390 0.51743 0.25820 0.51743 0.25820 0.51611 0.25327 0.51611 0.25328 0.51564 0.24720 0.51564 0.24720 0.51319 0.24491 0.51318 0.24491 0.50991 0.26526 0.50991 0.26526 0.50680 0.25703 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 N C C C C C C C C C C C H H H H H H H H H H H -0.213838 0.499926 0.450928 -0.354807 -0.354824 -0.399668 -0.399467 -0.174824 -0.174823 -0.312487 -0.312488 -0.807562 0.224367 0.224367 0.230621 0.230618 0.237158 0.237158 0.241904 0.241904 0.224838 0.224828 0.236171 0.00000 -7.17629985e-01 -9.75870688e-05 -2.15664421e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8240 -0.0002 -0.0548 1.8249 -64.1612 -61.2882 -77.9849 0.0008 0.2000 0.0001 3.6502 6.5232 -10.1735 0.0008 0.2000 0.0001 -6.6850 0.0028 -1.4369 4.9689 -0.0030 -1.0580 -3.3818 -0.0025 0.6612 0.0020 -2735.6480 -444.4426 -93.8140 -0.0119 4.0579 -0.0319 0.0013 6.6306 0.0016 -524.6283 -556.2462 -112.3073 -0.0001 -3.1867 0.0039 0 -479.8549185 9.124E-9 2.269E-4 2.7138711,4.849849,-7.5637201,0.0005665,0.1486582,0.0000666 C01 [X(C11H11N1)] -0.71763 -0.0000976 -0.0215664 @ -0.000677555 0.000000049 -0.000054752 0.000345515 -0.000000193 -0.000040383 0.000143525 -0.000001177 0.000028756 -0.000142240 -0.000310721 -0.000016599 -0.000141848 0.000310989 -0.000015957 0.000074983 -0.000311901 -0.000001432 0.000074465 0.000312574 -0.000002328 -0.000032291 -0.000152155 0.000042968 -0.000032225 0.000152163 0.000069567 0.000616582 -0.000412955 0.000000167 0.000616448 0.000412906 -0.000040572 -0.000760215 0.000000567 0.000018195 -0.000198275 0.000000271 0.000021614 -0.000198392 -0.000000274 0.000022300 0.000076616 -0.000009804 0.000008108 0.000076744 0.000009770 0.000008107 0.000132513 -0.000272966 0.000000808 0.000132543 0.000272983 0.000002423 -0.000371815 0.000069109 -0.000001612 -0.000371818 -0.000069096 -0.000005776 0.000221209 0.000117424 -0.000101400 0.000221390 -0.000117639 -0.000101080 0.000194141 0.000000075 0.000158877 146.12439999999998 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000272426 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19663.inp" -scrdir="/scratch/" chk=000272426-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 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 (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| 0.000761 0.000227 0.004959 0.001899 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.249046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.5521328425 142 332 142 42 42 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 23 23 23 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433956 0.000000 4.306598 2.872642 0.000000 2.479957 1.418603 2.468726 0.000000 2.479959 1.418609 2.468726 2.437753 0.000000 3.768918 2.454598 1.417752 1.409389 2.808886 0.000000 3.768912 2.454596 1.417762 2.808886 1.409380 2.421687 0.000000 1.407885 2.531359 5.257849 2.986974 3.805264 4.395869 4.984475 0.000000 1.407885 2.531360 5.257848 3.805261 2.986975 4.984479 4.395861 2.279972 0.000000 2.273967 3.662197 6.503207 4.344769 4.732324 5.746446 6.042866 1.394540 2.287991 0.000000 2.273966 3.662197 6.503207 4.732320 4.344770 6.042871 5.746438 2.287990 1.394540 1.443070 0.000000 5.824410 4.390477 1.518031 3.862105 3.862088 2.559939 2.559925 6.747580 6.747570 8.013400 8.013395 0.000000 2.725325 2.188487 3.446195 1.093377 3.437952 2.161338 3.901972 2.673179 4.133073 4.063629 4.775161 4.720726 0.000000 2.725321 2.188490 3.446200 3.437950 1.093378 3.901972 2.161333 4.133069 2.673174 4.775156 4.063623 4.720708 4.358125 0.000000 4.642444 3.440163 2.176892 2.164579 3.905553 1.096758 3.420700 5.037458 5.938007 6.426611 6.896172 2.766715 2.468600 4.998698 0.000000 4.642441 3.440164 2.176901 3.905554 2.164573 3.420699 1.096759 5.938004 5.037452 6.896169 6.426604 2.766687 4.998699 2.468598 4.335122 0.000000 2.187472 2.836037 5.190504 2.740738 4.240183 4.096577 5.213482 1.086152 3.312057 2.247298 3.353618 6.602308 2.056107 4.789671 4.524475 6.251837 0.000000 2.187472 2.836039 5.190503 4.240180 2.740738 5.213484 4.096567 3.312057 1.086153 3.353620 2.247298 6.602287 4.789674 2.056102 6.251837 4.524468 4.293910 0.000000 3.325621 4.669121 7.462528 5.190324 5.800120 6.599385 7.085869 2.214519 3.342489 1.089265 2.270201 8.958711 4.733873 5.864377 7.177528 7.964610 2.721079 4.382826 0.000000 3.325620 4.669121 7.462527 5.800117 5.190324 7.085873 6.599376 3.342489 2.214519 2.270201 1.089266 8.958701 5.864382 4.733866 7.964613 7.177520 4.382825 2.721079 2.749217 0.000000 6.321780 4.911572 2.181507 4.618716 4.120837 3.432220 2.730867 7.368434 7.086930 8.563842 8.412113 1.104773 5.554037 4.802954 3.760070 2.529874 7.335719 6.793313 9.553782 9.293424 0.000000 6.321769 4.911560 2.181499 4.120545 4.618958 2.730428 3.432561 7.086739 7.368595 8.412016 8.563913 1.104767 4.802510 5.554405 2.529045 3.760627 6.792950 7.336034 9.293263 9.553916 1.785892 0.000000 6.297139 4.890060 2.179811 4.359473 4.358868 3.093810 3.092973 7.203625 7.203225 8.461121 8.460926 1.108056 5.175265 5.174367 3.205563 3.204113 7.045888 7.045115 9.396856 9.396517 1.780679 1.780689 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:12,10,11,6,7,4,5,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:23NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s1;s1;s8;s9s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.3718482 0.4832652 0.4238234 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= 4465 NPrTT= 22863 LenC2= 4191 LenP2D= 14709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.58D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.641891061462 -479.676628790972 -0.034737729510 -479.802657186097 -0.126028395125 -479.808917041842 -0.006259855745 -479.854177018615 -0.045259976773 -479.854841092726 -0.000664074111 -479.854944063653 -0.000102970927 -479.854957606308 -0.000013542655 -479.854918262389 0.000039343919 -479.854918384027 -0.000000121638 -479.854918508020 -0.000000123993 -479.854918553483 -0.000000045463 -479.854918557806 -0.000000004323 -479.854918558027 -0.000000000221 -479.854918558065 -0.000000000038 -479.854918558068 -0.000000000003 -479.854918558 16 4.773542076282e+02 -2.352716367596e+03 7.759551085676e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 4.56D+02 1.72D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 7.47D+01 2.19D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 4.25D-01 1.08D-01. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.85D-04 1.53D-03. 48 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 2.05D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 7.84D-13 1.35D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 4.15D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.946 -0.002 120.482 0.509 0.000 53.628 361.615 -0.004 257.682 0.872 -0.001 79.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT779.300S 2018-03-14T15:33:13.000+01:00 -14.05526 -9.95643 -9.91863 -9.91862 -9.91694 -9.91136 -9.91134 -9.90889 -9.90887 -9.89506 -9.88894 -9.88872 -0.90496 -0.78681 -0.73329 -0.68464 -0.68145 -0.65319 -0.61890 -0.55979 -0.55107 -0.50592 -0.50461 -0.49379 -0.42763 -0.41934 -0.40858 -0.39101 -0.38329 -0.37576 -0.37174 -0.37082 -0.34689 -0.33720 -0.33196 -0.31743 -0.31358 -0.30163 -0.24572 -0.23188 -0.18882 -0.18758 -0.04898 -0.04365 0.01139 0.04019 0.07224 0.09344 0.10224 0.10559 0.11201 0.13417 0.13516 0.14061 0.14675 0.14698 0.15987 0.17088 0.17816 0.17971 0.18648 0.20992 0.23430 0.23710 0.24435 0.26194 0.26225 0.28180 0.28735 0.30534 0.30573 0.30689 0.30905 0.33019 0.33725 0.35010 0.35068 0.35859 0.36105 0.37679 0.38634 0.39290 0.39332 0.40497 0.40871 0.42080 0.42310 0.42810 0.44055 0.44347 0.45231 0.47844 0.48854 0.50989 0.52437 0.58544 0.59617 0.60863 0.61964 0.63949 0.64512 0.65901 0.66693 0.73239 0.73512 0.75259 0.85288 0.86280 0.88953 0.91565 0.91751 0.94382 0.98189 0.98246 1.01990 1.02593 1.04154 1.04965 1.08242 1.08620 1.11060 1.13921 1.20557 1.26443 1.28275 1.30523 1.35561 1.45359 1.46824 1.51811 22.28118 22.39237 22.48092 22.54489 22.57017 22.60870 22.63238 22.65393 22.71267 22.74541 22.78007 31.50300 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 N C C C C C C C C C C C H H H H H H H H H H H -0.213838 0.499926 0.450925 -0.354808 -0.354824 -0.399666 -0.399465 -0.174824 -0.174823 -0.312487 -0.312488 -0.807562 0.224367 0.224367 0.230621 0.230617 0.237158 0.237158 0.241905 0.241905 0.224838 0.224828 0.236171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.213838 0.499926 0.450925 -0.130441 -0.130457 -0.169045 -0.168847 0.062334 0.062335 -0.070582 -0.070584 -0.121726 0.00000 7.17604109e-01 -8.29761224e-05 2.24860109e-02 2.04945706e+02 -2.14419168e-03 1.20481691e+02 5.08624118e-01 -8.86463777e-05 5.36280577e+01 -65.9333 -8.1778 -4.1624 0.0005 0.0006 0.0007 14.9584 44.0029 78.2806 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 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