Gaussian 09 GINC-KIMIK2026 CBGUSER 000265557 EM64L-G09RevD.01 5-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 166.11909999999995 0 1 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7140.inp" -scrdir="/scratch/" chk=000265557.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 000265557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 12 13 13 13 6 10 7 12 8 11 8 19 20 11 21 22 7 9 8 11 14 12 13 15 16 17 18 1.401 1.3308 1.3788 1.3242 1.3632 1.3908 1.3737 1.0071 1.0088 1.3893 1.0096 1.0051 1.438 1.4024 1.4559 1.4063 1.0851 1.4572 1.4899 1.0928 1.0998 1.1042 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 8 19 11 11 21 1 1 7 2 2 6 3 3 4 6 6 11 1 1 12 3 3 5 2 2 10 10 10 10 16 16 17 1 2 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 13 13 13 13 13 13 10 12 11 19 20 20 21 22 22 7 9 9 6 8 8 4 7 7 11 14 14 12 13 13 5 9 9 10 15 15 16 17 18 17 18 18 118.1538 117.4495 118.2197 120.683 120.5213 118.754 119.0612 119.5147 116.4794 118.9887 120.8062 120.2051 122.1049 120.4605 117.4346 116.8651 122.0786 121.0523 118.3735 119.4889 122.1287 121.5253 118.9826 119.4921 114.6499 123.6679 121.648 121.7773 118.2263 119.9964 111.3216 111.8898 111.3546 107.0684 107.8687 107.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 12 12 7 7 11 11 8 8 19 19 20 20 21 21 22 22 1 1 9 9 1 1 7 7 2 2 6 6 6 6 14 14 1 1 13 13 1 1 1 12 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 6 10 10 7 7 12 12 8 8 11 11 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 7 9 12 13 6 8 10 15 4 7 5 9 3 7 3 7 3 9 3 9 2 8 2 8 11 14 11 14 3 4 3 4 3 5 3 5 2 15 2 15 16 17 18 16 17 18 0.2305 -179.8061 -0.0503 179.9523 0.1228 -179.7943 0.0671 -179.9449 -179.702 1.0154 176.1148 -1.7837 1.7459 -178.9637 179.3653 -1.3443 10.1156 -171.9389 164.373 -17.6815 -0.278 179.6415 179.7583 -0.3222 179.6796 0.739 -0.3574 -179.298 179.9104 0.6574 -0.0105 -179.2635 1.4587 -176.2976 -179.6303 2.6135 -0.1078 179.9043 179.8896 -0.0982 -119.6389 0.1224 119.9455 60.3636 -179.8751 -60.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4350 LenP2D= 15276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.45D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00645 0.00900 0.01364 0.01507 0.01612 0.01718 0.01772 0.01807 0.01838 0.01916 0.01945 0.01963 0.02029 0.02038 0.02039 0.02294 0.02964 0.07328 0.07451 0.14675 0.15942 0.16000 0.16000 0.16000 0.16001 0.16016 0.16051 0.16311 0.23291 0.23605 0.23768 0.24828 0.25000 0.25000 0.25016 0.25246 0.26146 0.33237 0.33321 0.33707 0.33772 0.34500 0.35187 0.35835 0.36971 0.38900 0.42568 0.43992 0.44370 0.45843 0.46102 0.46300 0.46538 0.47072 0.47686 0.49254 0.50566 0.52901 0.56795 0.58156 RFO step: Lambda=-5.76123158D-06. 1 2 3 0.00176078 0.00001057 0.00000000 0.00006212 0.00006160 0.00006160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64211 2.55893 2.59378 2.55462 2.54984 2.61964 2.59184 1.92047 1.92776 2.61411 1.92205 1.91811 2.73022 2.67641 2.75203 2.67678 2.06462 2.72439 2.85897 2.06930 2.09030 2.07961 2.09026 2.04548 2.03533 2.06692 2.09147 2.05310 2.13862 2.05784 2.12190 2.10324 2.08947 2.11281 2.08090 2.13765 2.08573 2.05981 2.09082 2.13445 2.05792 2.05992 2.08884 2.13442 2.12671 2.05557 2.10090 1.98789 2.16436 2.13090 2.13174 2.04554 2.10590 1.94002 1.90984 1.94006 1.90141 1.86993 1.90160 -0.00026 3.14073 0.00068 3.14043 0.00008 3.14028 0.00034 -3.14099 3.13996 0.00146 3.13628 0.00241 0.00283 3.14147 -3.13908 -0.00044 0.00882 -3.14033 3.12878 -0.02037 -0.00014 -3.14035 -3.14113 0.00184 -3.13934 0.00392 0.00165 -3.13828 3.13939 0.00084 -0.00354 3.14109 -0.00398 -3.13723 3.13590 0.00265 -0.00077 3.14056 -3.14047 0.00085 -2.09805 0.00278 2.10386 1.04173 -3.14063 -1.03954 0.00002 -0.00054 -0.00001 -0.00066 0.00032 0.00025 -0.00014 0.00007 -0.00014 0.00006 0.00003 0.00018 -0.00003 -0.00016 -0.00019 -0.00013 0.00002 0.00050 -0.00038 0.00004 0.00001 0.00009 0.00002 0.00015 0.00015 -0.00016 0.00003 0.00036 -0.00039 0.00022 -0.00002 -0.00019 -0.00009 -0.00004 0.00013 -0.00008 0.00016 -0.00008 -0.00030 0.00009 0.00021 0.00003 -0.00006 0.00002 -0.00011 0.00024 -0.00013 -0.00001 -0.00001 0.00003 -0.00002 0.00009 -0.00007 0.00004 0.00017 0.00009 -0.00014 -0.00002 -0.00016 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00003 0.00009 -0.00001 0.00015 -0.00009 -0.00007 0.00004 -0.00009 0.00002 -0.00013 0.00010 -0.00003 0.00020 0.00001 -0.00003 -0.00002 -0.00006 -0.00006 -0.00009 -0.00003 -0.00006 0.00005 -0.00006 0.00008 -0.00002 0.00011 -0.00015 0.00014 -0.00012 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00006 0.00002 -0.00001 -0.00012 0.00047 -0.00016 0.00048 -0.00029 0.00004 0.00013 -0.00013 0.00004 -0.00017 -0.00014 -0.00027 0.00003 0.00014 0.00043 -0.00006 -0.00008 -0.00070 0.00028 -0.00008 -0.00006 -0.00010 -0.00006 -0.00005 -0.00002 0.00014 0.00011 -0.00073 0.00063 -0.00001 0.00033 0.00075 -0.00003 0.00016 -0.00014 0.00004 -0.00007 0.00003 0.00043 -0.00008 -0.00035 0.00011 0.00001 -0.00012 0.00008 -0.00042 0.00034 -0.00006 -0.00006 0.00013 -0.00003 -0.00024 0.00027 -0.00008 -0.00031 -0.00006 0.00025 -0.00003 0.00025 -0.00008 0.00015 -0.00016 0.00020 -0.00007 0.00018 -0.00018 -0.00020 0.00047 -0.00006 0.00173 -0.00037 -0.00077 -0.00026 -0.00018 0.00032 -0.00340 -0.00135 0.00303 0.00509 0.00021 -0.00003 -0.00002 -0.00026 -0.00036 -0.00056 -0.00013 -0.00033 0.00013 -0.00039 0.00037 -0.00015 0.00047 -0.00180 0.00068 -0.00159 0.00032 0.00034 -0.00005 -0.00003 -0.00024 -0.00018 -0.00011 0.00011 0.00017 0.00024 -0.00019 -0.00133 -0.00025 -0.00160 0.00075 0.00089 -0.00030 -0.00002 -0.00053 0.00011 -0.00012 0.00021 -0.00008 -0.00075 -0.00038 -0.00067 -0.00002 0.00160 -0.00179 0.00006 -0.00011 0.00044 -0.00008 0.00064 0.00055 -0.00058 0.00051 0.00279 -0.00329 0.00203 -0.00024 -0.00157 -0.00033 -0.00026 0.00059 -0.00017 0.00072 -0.00054 -0.00172 0.00045 0.00128 0.00015 -0.00036 0.00021 -0.00046 0.00086 -0.00040 -0.00006 -0.00005 0.00015 -0.00023 0.00052 -0.00029 0.00043 0.00136 0.00065 -0.00151 0.00049 -0.00155 0.00020 0.00073 -0.00084 0.00082 -0.00007 0.00138 -0.00058 -0.00067 0.00275 -0.00110 0.00375 -0.00229 -0.00273 0.00096 -0.00287 0.00081 -0.00616 -0.00026 0.00568 0.01159 0.00027 -0.00115 -0.00025 -0.00168 -0.00190 -0.00271 -0.00137 -0.00218 0.00165 -0.00213 0.00304 -0.00075 0.00353 -0.00298 0.00436 -0.00215 0.00110 0.00119 -0.00061 -0.00052 -0.00024 -0.00095 -0.00157 0.00140 0.00068 0.00007 -0.00031 -0.00086 -0.00041 -0.00111 0.00046 0.00094 -0.00017 -0.00015 -0.00048 -0.00006 -0.00026 -0.00006 -0.00005 -0.00060 0.00005 -0.00072 -0.00010 0.00089 -0.00151 -0.00002 -0.00017 0.00034 -0.00014 0.00059 0.00052 -0.00044 0.00061 0.00205 -0.00266 0.00166 -0.00028 -0.00118 -0.00036 -0.00010 0.00046 -0.00013 0.00065 -0.00052 -0.00129 0.00036 0.00093 0.00026 -0.00035 0.00009 -0.00038 0.00044 -0.00006 -0.00013 -0.00011 0.00027 -0.00025 0.00028 -0.00003 0.00035 0.00105 0.00060 -0.00125 0.00045 -0.00130 0.00011 0.00088 -0.00101 0.00102 -0.00014 0.00156 -0.00077 -0.00088 0.00322 -0.00116 0.00548 -0.00266 -0.00350 0.00069 -0.00305 0.00114 -0.00957 -0.00160 0.00871 0.01667 0.00048 -0.00119 -0.00027 -0.00194 -0.00226 -0.00327 -0.00150 -0.00251 0.00178 -0.00252 0.00340 -0.00090 0.00400 -0.00478 0.00504 -0.00374 0.00141 0.00152 -0.00066 -0.00055 -0.00049 -0.00114 -0.00169 0.00150 0.00085 0.00031 2.64181 2.55807 2.59337 2.55351 2.55030 2.62057 2.59167 1.92033 1.92728 2.61404 1.92178 1.91805 2.73016 2.67581 2.75208 2.67605 2.06453 2.72529 2.85746 2.06929 2.09013 2.07995 2.09013 2.04607 2.03585 2.06648 2.09208 2.05515 2.13596 2.05950 2.12162 2.10206 2.08911 2.11271 2.08136 2.13752 2.08638 2.05929 2.08953 2.13481 2.05885 2.06018 2.08849 2.13451 2.12633 2.05602 2.10084 1.98776 2.16425 2.13117 2.13149 2.04582 2.10587 1.94037 1.91089 1.94065 1.90015 1.87039 1.90030 -0.00014 -3.14158 -0.00033 3.14145 -0.00005 -3.14135 -0.00042 3.14132 -3.14001 0.00030 -3.14142 -0.00025 -0.00067 -3.14103 3.14105 0.00069 -0.00075 3.14125 3.13749 -0.00370 0.00035 -3.14154 -3.14139 -0.00010 3.14159 0.00065 0.00015 -3.14079 3.14117 -0.00168 -0.00013 3.14019 0.00002 3.14117 3.14094 -0.00110 0.00064 -3.14111 -3.14113 0.00030 -2.09853 0.00164 2.10218 1.04324 -3.13977 -1.03924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000155 0.009518 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.442407e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 12 13 13 13 6 10 7 12 8 11 8 19 20 11 21 22 7 9 8 11 14 12 13 15 16 17 18 1.3981 1.3541 1.3726 1.3518 1.3493 1.3863 1.3715 1.0163 1.0201 1.3833 1.0171 1.015 1.4448 1.4163 1.4563 1.4165 1.0926 1.4417 1.5129 1.095 1.1061 1.1005 1.1061 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 7 8 8 8 19 11 11 21 1 1 7 2 2 6 3 3 4 6 6 11 1 1 12 3 3 5 2 2 10 10 10 10 16 16 17 1 2 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 13 13 13 13 13 13 10 12 11 19 20 20 21 22 22 7 9 9 6 8 8 4 7 7 11 14 14 12 13 13 5 9 9 10 15 15 16 17 18 17 18 18 117.1973 116.6156 118.4258 119.8323 117.6339 122.5338 117.9054 121.576 120.5069 119.7177 121.0552 119.227 122.4781 119.5035 118.0184 119.795 122.2947 117.91 118.0247 119.6819 122.2933 121.8514 117.7758 120.3728 113.898 124.0088 122.0918 122.1399 117.2009 120.6593 111.1551 109.4257 111.157 108.9426 107.1394 108.9534 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 10 6 6 12 12 7 7 11 11 8 8 19 19 20 20 21 21 22 22 1 1 9 9 1 1 7 7 2 2 6 6 6 6 14 14 1 1 13 13 1 1 1 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 10 10 7 7 12 12 8 8 11 11 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 7 9 12 13 6 8 10 15 4 7 5 9 3 7 3 7 3 9 3 9 2 8 2 8 11 14 11 14 3 4 3 4 3 5 3 5 2 15 2 15 16 17 18 16 17 -0.0146 -180.0497 0.0391 179.9336 0.0048 -180.0752 0.0197 180.0347 -180.0936 0.0836 -180.3042 0.1384 0.1623 -180.0072 180.1441 -0.0254 0.5054 180.0723 179.266 -1.1671 -0.0078 -179.9288 -179.9734 0.1056 180.1292 0.2248 0.0944 -179.8101 179.8739 0.0479 -0.2026 179.9714 -0.2279 180.2497 179.6739 0.1516 -0.0439 -180.0594 -179.9357 0.0488 -120.2092 0.1593 120.5425 59.6869 -179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 166.11909999999995 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850393 0.000000 4.245890 3.712141 0.000000 4.906871 2.863515 2.331921 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0.83047 0.87491 0.73966 1.09462 0.93086 0.92785 0.26021 -0.03926 0.32132 1.15903 0.83134 0.82011 0.73755 1.00791 0.96315 1.19337 0.18509 0.18662 0.53074 1.15909 0.83128 0.82253 0.75035 0.96509 0.98452 1.20072 0.19650 0.15878 0.54748 1.17438 0.81399 0.77141 0.32753 0.89575 0.91851 0.77146 -0.06168 -0.01836 0.21376 1.17421 0.81400 0.75238 0.38804 0.87522 0.90004 0.85183 -0.05147 0.14375 0.24120 1.17444 0.81400 0.77826 0.28249 0.91800 0.85142 0.76837 0.21318 -0.06025 0.18163 1.17418 0.81415 0.73640 0.53908 0.88945 0.93544 0.86124 0.03818 0.20639 0.27248 1.17445 0.81411 0.77644 0.34925 0.91296 0.90439 0.73487 -0.15729 0.05845 0.21201 1.17446 0.81417 0.77892 0.26207 0.89480 0.86353 0.77398 0.07469 -0.01214 0.19485 1.17434 0.81417 0.76327 0.51390 0.90856 0.91512 0.78545 0.17291 0.17353 0.22837 1.17416 0.81430 0.72530 0.72498 0.88818 0.93926 0.92560 0.15516 0.24666 0.20403 0.51352 0.23386 0.51757 0.23615 0.50844 0.26005 0.50542 0.23811 0.50852 0.26026 0.49378 0.18383 0.48999 0.16987 0.49456 0.18796 0.50221 0.19301 -0.6907 0.3339 -0.5306 0.9328 -57.9279 -65.4995 -79.3247 4.5670 2.3822 1.3793 9.6561 2.0845 -11.7407 4.5670 2.3822 1.3793 -14.4808 21.9156 7.8392 -46.6943 -17.6148 -6.3056 4.7759 1.9897 -1.1846 -5.1993 -1905.1691 -750.1283 -89.1870 102.8694 26.7101 10.0222 11.3523 -7.8875 7.0876 -425.2053 -413.2093 -189.5009 20.9297 10.9021 0.5372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875458 0.000000 4.257090 3.686957 0.000000 4.880783 2.774322 2.353924 0.000000 4.896972 5.537480 2.321419 4.674756 0.000000 1.398145 2.470022 2.859089 3.728150 3.715060 0.000000 2.458638 1.372572 2.457889 2.423194 4.168031 1.444768 0.000000 3.770009 2.444096 1.349316 1.371544 3.565364 2.486957 1.456310 0.000000 2.450250 3.739895 2.474814 4.192222 2.449910 1.416297 2.468092 2.820853 0.000000 1.354130 2.445319 5.010486 5.012262 6.054155 2.349285 2.733733 4.188945 3.659927 0.000000 3.721658 4.158577 1.386252 3.611781 1.383325 2.428486 2.787297 2.350135 1.416488 4.776253 0.000000 2.443887 1.351849 4.775709 4.125286 6.322175 2.754030 2.318188 3.660064 4.168619 1.441687 4.950970 0.000000 2.456001 3.816097 6.494710 6.488418 7.351809 3.734662 4.246237 5.701767 4.906249 1.512901 6.145431 2.563785 0.000000 2.690076 4.636848 3.464058 5.284609 2.746373 2.175327 3.460416 3.913143 1.092552 4.032704 2.203115 4.836721 5.035095 0.000000 3.427346 2.092826 5.737380 4.752203 7.391588 3.848983 3.306399 4.533577 5.263628 2.210791 6.014078 1.095029 2.788800 5.916294 0.000000 3.195461 4.160997 7.046671 6.862601 8.000960 4.384715 4.749437 6.182506 5.585327 2.172627 6.777114 2.879442 1.106139 5.748896 2.841825 0.000000 2.515058 4.590434 6.766352 7.110784 7.274289 3.910752 4.744586 6.164205 4.843382 2.146481 6.194617 3.465092 1.100482 4.729263 3.848586 1.795805 0.000000 3.197406 4.160965 7.048371 6.863878 8.003936 4.386710 4.750557 6.184277 5.587710 2.172635 6.778686 2.878619 1.106119 5.752639 2.839831 1.779938 1.795910 0.000000 5.788558 3.790317 2.563956 1.016271 4.768360 4.554415 3.354074 2.073820 4.789877 6.004711 3.941770 5.141490 7.490533 5.864154 5.748997 7.867445 8.083633 7.869017 0.000000 4.929336 2.358906 3.260445 1.020126 5.569055 3.989845 2.555265 2.054190 4.741605 4.780095 4.402962 3.666285 6.174937 5.820740 4.096272 6.464795 6.924754 6.465414 1.785654 0.000000 5.761209 6.022385 2.448840 4.677402 1.017103 4.493472 4.690001 3.795896 3.350712 6.841435 2.065202 6.950543 8.200649 3.753547 7.986255 8.825101 8.193949 8.827251 4.550834 5.651000 0.000000 5.075347 6.182947 3.267790 5.614642 1.015021 4.086916 4.815394 4.428934 2.688438 6.338790 2.101026 6.811590 7.509369 2.561746 7.901996 8.187790 7.281936 8.188352 5.764664 6.468507 1.764348 0.000000 1.5097600 0.5990088 0.4300220 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4351 LenP2D= 15275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -583.080771054651 -583.152320065414 -0.071549010763 -583.236583549591 -0.084263484177 -583.240800358247 -0.004216808656 -583.275189038274 -0.034388680028 -583.277112355320 -0.001923317046 -583.277281050936 -0.000168695616 -583.277298350587 -0.000017299651 -583.277305345500 -0.000006994914 -583.277363704380 -0.000058358880 -583.277363793105 -0.000000088725 -583.277363873060 -0.000000079955 -583.277363930760 -0.000000057700 -583.277363938372 -0.000000007613 -583.277363938709 -0.000000000337 -583.277363938754 -0.000000000045 -583.277363938747 0.000000000008 -583.277363938751 -0.000000000004 -583.277363939 18 5.807782455510e+02 -2.850192054598e+03 9.406022432063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71743793e-01 1.31371530e-01 -2.08736756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011522179 -0.012385938 -0.000007278 -0.020308598 0.011065355 -0.000275460 0.006150409 -0.003581846 0.001702082 0.007455667 -0.002645728 0.000515796 0.004951993 0.004113514 -0.004399083 0.009480545 0.003931642 -0.001009092 -0.004518235 0.006687974 0.000215608 -0.009897969 -0.003396962 -0.001283604 -0.001263600 -0.004928294 0.000023164 0.001446107 0.015669493 0.000003124 -0.008871264 0.009882195 0.002324200 0.015556348 -0.013907543 0.000250166 0.010018810 -0.011124622 0.000191212 0.000778101 -0.005206270 0.000395065 0.001422300 0.001613127 -0.000007253 0.002869731 0.003159608 0.002491951 -0.003973054 0.001696448 -0.000056709 0.002946806 0.003162590 -0.002477050 -0.010117311 -0.001499204 -0.000148041 0.010242916 0.001709219 -0.000081526 -0.005053350 0.008149919 0.000899914 0.002205828 -0.012164677 0.000732814 0.020308598 0.006691230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.281253761649 -583.281430022685 -0.000176261035 -583.281422977249 0.000007045436 -583.281432450258 -0.000009473009 -583.281480474776 -0.000048024518 -583.281479931523 0.000000543253 -583.281480739780 -0.000000808257 -583.281480741362 -0.000000001582 -583.281480767151 -0.000000025789 -583.281480768589 -0.000000001437 -583.281480768668 -0.000000000079 -583.281480768686 -0.000000000018 -583.281480768682 0.000000000004 -583.281480769 13 5.805756415120e+02 -2.848153732764e+03 9.397200945753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -14.016051 -14.011716 -14.011403 -13.999545 -13.986629 -9.983032 -9.980352 -9.952350 -9.945834 -9.939162 -9.934613 -9.892862 -9.889274 -0.905368 -0.883158 -0.850270 -0.825535 -0.793917 -0.731001 -0.671200 -0.659072 -0.602590 -0.575409 -0.561389 -0.517615 -0.498747 -0.481741 -0.471860 -0.438061 -0.421984 -0.408849 -0.399605 -0.386657 -0.376415 -0.374233 -0.345522 -0.341379 -0.339470 -0.316626 -0.283321 -0.245552 -0.244939 -0.217308 -0.209869 -0.192321 -0.170455 -0.089540 -0.048239 -0.005494 0.036066 0.064081 0.077224 0.101677 0.111676 0.118367 0.124326 0.129579 0.138944 0.150245 0.153216 0.185002 0.185983 0.189207 0.202728 0.217042 0.233654 0.246703 0.250085 0.254463 0.260422 0.268426 0.272547 0.288341 0.299340 0.310939 0.318739 0.332590 0.336463 0.358663 0.362377 0.371848 0.389057 0.393814 0.399864 0.411415 0.417067 0.431262 0.434839 0.442137 0.442606 0.456626 0.476745 0.484537 0.513116 0.514013 0.528851 0.555480 0.575963 0.589096 0.605813 0.616504 0.646395 0.655422 0.672980 0.696470 0.706406 0.731033 0.732278 0.771925 0.783822 0.802334 0.856027 0.862701 0.893422 0.918501 0.929231 0.969099 0.975885 0.987302 0.991740 1.028603 1.059797 1.062154 1.094741 1.133142 1.155793 1.206532 1.254284 1.272391 1.320944 1.341172 1.420266 1.490340 1.533643 1.544906 22.300103 22.411708 22.519266 22.588077 22.603793 22.644610 22.675775 22.741691 31.457410 31.506306 31.528095 31.566113 31.574406 22.046000 22.046041 22.045586 22.045864 22.046003 15.955810 15.958420 15.956488 15.954731 15.952158 15.954603 15.955381 15.953453 1.785377 1.866616 1.909949 2.089114 1.991196 1.695963 1.700035 1.640690 1.743393 1.663375 1.633368 1.505812 1.507592 1.490247 1.518270 1.495475 1.642625 1.567192 1.030530 1.469574 1.035119 1.432972 1.265284 1.493344 1.226567 1.283609 1.480258 1.885981 1.325367 1.889000 1.742197 1.902736 1.508452 1.829420 1.637647 1.776391 1.965889 1.295783 1.475580 1.231847 1.248153 1.190740 1.292157 2.167793 1.344232 1.401147 1.223868 1.627869 1.553968 1.117237 1.488781 1.981797 1.361375 1.295196 1.223887 1.743877 1.158768 1.257123 1.817207 1.956360 1.831603 1.364462 1.762725 1.925575 1.392447 2.177408 1.411361 2.160425 2.041585 1.467973 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.15981 0.83022 0.89073 0.77541 0.92221 1.15235 0.83144 -0.10207 0.30737 0.28433 1.15976 0.83030 0.88516 0.76804 0.94624 1.16298 0.81017 -0.10113 0.28920 0.28428 1.15961 0.83051 0.87289 0.72747 1.10335 0.93302 0.93219 0.26166 -0.05579 0.31991 1.15905 0.83133 0.81911 0.75057 1.00654 0.96078 1.18918 0.18976 0.18801 0.52765 1.15906 0.83134 0.81771 0.74806 0.96446 0.98227 1.20647 0.20722 0.17064 0.54846 1.17440 0.81400 0.77123 0.33669 0.89466 0.91483 0.76794 -0.06212 -0.01238 0.21420 1.17423 0.81398 0.75401 0.39173 0.88029 0.90038 0.84318 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-3.53871205e-01 1.16412947e-01 -1.39807612e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8995 0.2959 -0.0355 0.9475 -57.6812 -65.7170 -79.6089 5.5401 0.3840 0.0531 9.9879 1.9520 -11.9399 5.5401 0.3840 0.0531 -17.7412 18.5907 10.0442 -46.5432 -17.4653 1.7870 4.9164 2.5537 1.9415 -0.4731 -1908.9318 -755.1892 -89.8161 108.9510 -6.6378 17.4567 0.8796 -14.8851 2.2450 -424.0051 -416.5674 -190.0754 3.1275 -0.5323 -1.8974 0 -583.2814808 3.32E-9 3.467E-4 7.4257355,1.4512597,-8.8769952,4.1188965,0.2854684,0.0395057 C01 [X(C8H9N5)] -0.3538712 0.1164129 -0.0139808 @ 0.000341312 0.000562364 -0.000014846 0.000641964 -0.000480895 0.000071316 -0.000479596 0.000217466 -0.000091028 0.000251191 -0.000623886 0.000097945 0.000119289 0.000400291 -0.000444640 -0.000273161 -0.000118855 -0.000166595 -0.000170021 0.000212539 0.000124224 0.000608378 0.000055269 -0.000415019 0.000000736 0.000163313 -0.000146947 0.000088908 -0.001229566 0.000222250 0.000297960 -0.000365251 0.000915609 -0.000714582 0.000890224 -0.000091490 -0.000525104 0.000558366 -0.000067939 0.000045748 -0.000021605 -0.000091119 0.000077346 -0.000038662 -0.000028592 0.000020208 -0.000094207 0.000032698 0.000151462 -0.000100495 0.000001953 0.000052173 -0.000109396 -0.000035241 0.000021356 0.000229817 -0.000021521 -0.000334512 0.000241961 0.000034091 -0.000135454 -0.000168866 0.000015827 -0.000085599 -0.000179924 0.000099063 166.11909999999995 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000265557 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7541.inp" -scrdir="/scratch/" chk=000265557-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 000265557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001230 0.000348 0.015270 0.003169 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.141517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.5765223866 148 348 148 46 46 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 22 22 22 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 0 166.11909999999995 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875458 0.000000 4.257089 3.686957 0.000000 4.880783 2.774323 2.353924 0.000000 4.896973 5.537481 2.321419 4.674757 0.000000 1.398146 2.470021 2.859088 3.728150 3.715060 0.000000 2.458638 1.372572 2.457889 2.423194 4.168032 1.444768 0.000000 3.770009 2.444096 1.349316 1.371545 3.565364 2.486956 1.456309 0.000000 2.450250 3.739895 2.474814 4.192222 2.449910 1.416298 2.468092 2.820853 0.000000 1.354130 2.445319 5.010485 5.012262 6.054156 2.349285 2.733733 4.188944 3.659927 0.000000 3.721658 4.158576 1.386251 3.611780 1.383325 2.428486 2.787297 2.350135 1.416489 4.776253 0.000000 2.443887 1.351849 4.775708 4.125286 6.322175 2.754030 2.318188 3.660064 4.168619 1.441687 4.950969 0.000000 2.456001 3.816097 6.494710 6.488419 7.351810 3.734663 4.246238 5.701767 4.906250 1.512901 6.145432 2.563785 0.000000 2.690077 4.636848 3.464058 5.284610 2.746373 2.175327 3.460417 3.913143 1.092552 4.032705 2.203116 4.836722 5.035096 0.000000 3.427345 2.092826 5.737380 4.752203 7.391588 3.848982 3.306399 4.533577 5.263628 2.210790 6.014078 1.095029 2.788800 5.916294 0.000000 3.195461 4.160996 7.046670 6.862601 8.000960 4.384716 4.749438 6.182505 5.585327 2.172627 6.777115 2.879442 1.106139 5.748897 2.841825 0.000000 2.515059 4.590434 6.766352 7.110785 7.274290 3.910753 4.744588 6.164205 4.843383 2.146481 6.194618 3.465092 1.100482 4.729264 3.848586 1.795805 0.000000 3.197406 4.160966 7.048371 6.863879 8.003937 4.386710 4.750558 6.184278 5.587711 2.172636 6.778686 2.878619 1.106119 5.752640 2.839831 1.779937 1.795910 0.000000 5.788558 3.790317 2.563957 1.016271 4.768361 4.554414 3.354074 2.073821 4.789877 6.004711 3.941769 5.141490 7.490533 5.864154 5.748997 7.867445 8.083633 7.869018 0.000000 4.929336 2.358906 3.260445 1.020126 5.569055 3.989845 2.555264 2.054190 4.741605 4.780094 4.402961 3.666285 6.174938 5.820740 4.096272 6.464795 6.924755 6.465414 1.785654 0.000000 5.761210 6.022385 2.448840 4.677402 1.017103 4.493472 4.690001 3.795897 3.350713 6.841436 2.065203 6.950543 8.200649 3.753547 7.986255 8.825102 8.193949 8.827251 4.550835 5.651000 0.000000 5.075347 6.182947 3.267789 5.614641 1.015020 4.086915 4.815394 4.428934 2.688437 6.338790 2.101026 6.811590 7.509369 2.561746 7.901995 8.187790 7.281936 8.188352 5.764664 6.468507 1.764348 0.000000 C8H9N5 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 0 166.11909999999995 AuxInfo=1/0/N:13,9,12,10,6,11,7,8,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:22N2N2N2NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s2s6;s3s4s7;s6;s1;s3s5s9;s2s10;s10;s9;s12;s13;s13;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5097601 0.5990087 0.4300220 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= 4656 NPrTT= 24171 LenC2= 4351 LenP2D= 15275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -583.091152169453 -583.160230024551 -0.069077855098 -583.237258522239 -0.077028497688 -583.242477114557 -0.005218592319 -583.279099909730 -0.036622795172 -583.281175474742 -0.002075565012 -583.281399480478 -0.000224005737 -583.281429894725 -0.000030414246 -583.281439752194 -0.000009857470 -583.281482411195 -0.000042659001 -583.281482499088 -0.000000087893 -583.281482558505 -0.000000059417 -583.281482610062 -0.000000051557 -583.281482618555 -0.000000008493 -583.281482618977 -0.000000000422 -583.281482619030 -0.000000000053 -583.281482619039 -0.000000000009 -583.281482619042 -0.000000000003 -583.281482619 18 5.805756314348e+02 -2.848153718582e+03 9.397200821413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 7.68D+02 1.59D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.73D+02 1.99D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 9.09D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 4.08D-04 2.10D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 5.13D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 6.39D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.72D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.574 11.182 139.457 -0.026 0.000 53.931 455.476 36.771 315.889 -0.127 -0.023 81.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.600S Mon Mar 5 01:41:54 2018 -14.01605 -14.01172 -14.01140 -13.99955 -13.98663 -9.98303 -9.98035 -9.95235 -9.94583 -9.93916 -9.93461 -9.89286 -9.88927 -0.90537 -0.88316 -0.85027 -0.82554 -0.79392 -0.73100 -0.67120 -0.65907 -0.60259 -0.57541 -0.56139 -0.51761 -0.49875 -0.48174 -0.47186 -0.43806 -0.42198 -0.40885 -0.39961 -0.38666 -0.37642 -0.37423 -0.34552 -0.34138 -0.33947 -0.31663 -0.28332 -0.24555 -0.24494 -0.21731 -0.20987 -0.19232 -0.17046 -0.08954 -0.04824 -0.00550 0.03607 0.06408 0.07722 0.10168 0.11168 0.11837 0.12433 0.12958 0.13894 0.15024 0.15322 0.18500 0.18598 0.18921 0.20273 0.21704 0.23365 0.24670 0.25008 0.25446 0.26042 0.26842 0.27254 0.28834 0.29934 0.31093 0.31874 0.33259 0.33646 0.35866 0.36238 0.37185 0.38906 0.39381 0.39987 0.41141 0.41707 0.43126 0.43484 0.44214 0.44260 0.45663 0.47674 0.48454 0.51311 0.51401 0.52885 0.55548 0.57596 0.58910 0.60581 0.61650 0.64639 0.65542 0.67298 0.69647 0.70641 0.73103 0.73227 0.77192 0.78382 0.80233 0.85603 0.86270 0.89342 0.91850 0.92923 0.96910 0.97588 0.98730 0.99174 1.02860 1.05979 1.06215 1.09473 1.13314 1.15579 1.20653 1.25429 1.27239 1.32094 1.34117 1.42026 1.49034 1.53364 1.54491 22.30010 22.41171 22.51927 22.58808 22.60379 22.64461 22.67577 22.74169 31.45741 31.50631 31.52809 31.56611 31.57441 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 N N N N N C C C C C C C C H H H H H H H H H -0.051787 -0.034997 -0.084806 -0.621955 -0.635686 0.186529 -0.082739 0.069542 -0.469297 0.227370 0.207474 -0.440032 -0.783883 0.245704 0.246325 0.228898 0.255593 0.228770 0.321089 0.348771 0.324373 0.314745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N C C C C C C C C -0.051787 -0.034997 -0.084806 0.047905 0.003432 0.186529 -0.082739 0.069542 -0.223594 0.227370 0.207474 -0.193708 -0.070622 0.00000 -3.54927841e-01 1.13633646e-01 -8.98071781e-03 2.07574091e+02 1.11817346e+01 1.39456848e+02 -2.60669573e-02 1.91124837e-04 5.39309989e+01 -10.9168 -2.0998 -0.0006 -0.0005 0.0003 6.1036 32.2897 93.0886 107.7169 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 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 32.1333 93.0829 107.7160 216.5086 218.9536 266.6882 283.0793 295.6980 345.2826 394.1078 431.7198 448.5430 460.7443 481.7166 517.3935 532.9149 577.8523 593.0676 614.5021 652.1301 669.9392 702.9992 705.7004 773.6894 793.9112 836.2575 875.0202 914.1244 949.7049 991.0423 1021.0079 1044.3503 1112.8179 1135.5936 1204.8203 1227.8276 1268.7790 1290.2078 1361.7880 1385.5596 1420.1226 1421.3999 1457.4046 1464.2237 1464.2832 1481.9310 1515.8829 1545.3883 1587.0833 1609.4821 1620.8397 2983.7332 3062.1116 3120.1043 3136.2313 3169.1095 3521.7409 3557.9236 3691.1648 3714.6720 1.0338 4.4138 4.2538 3.2895 5.1083 4.3065 4.6929 2.8468 3.0910 1.2241 5.7847 2.8885 6.5032 1.1067 1.5240 3.5662 5.7504 3.6296 1.0915 8.4804 3.9834 5.4236 5.3099 5.8804 2.1704 3.2200 1.3472 3.2368 2.3468 1.8177 1.8182 1.5976 3.5324 2.4025 2.0962 2.5155 3.0385 5.5607 2.8231 1.2554 4.4949 3.3851 2.3263 1.1312 1.7921 3.4185 4.4452 2.4604 1.7342 4.6110 1.6919 1.0379 1.0971 1.0984 1.0922 1.0929 1.0447 1.0446 1.1044 1.1049 0.0006 0.0225 0.0291 0.0909 0.1443 0.1805 0.2216 0.1467 0.2171 0.1120 0.6352 0.3424 0.8134 0.1513 0.2404 0.5967 1.1313 0.7522 0.2428 2.1249 1.0534 1.5792 1.5580 2.0739 0.8060 1.3267 0.6077 1.5936 1.2471 1.0518 1.1167 1.0266 2.5773 1.8254 1.7928 2.2344 2.8819 5.4538 3.0846 1.4200 5.3410 4.0296 2.9113 1.4289 2.2639 4.4232 6.0183 3.4620 2.5737 7.0374 2.6189 5.4442 6.0608 6.3004 6.3297 6.4671 7.6342 7.7907 8.8654 8.9830 0.6537 0.0074 6.8249 2.6817 14.7507 0.3502 0.0671 8.2895 0.2125 223.7274 0.0409 53.1669 4.8150 5.2392 249.8129 3.2468 2.6873 0.0191 62.0836 2.3634 4.4716 5.9898 23.8032 2.1856 14.6064 39.6855 13.9241 9.2732 8.7404 5.6452 4.4961 7.7545 2.3539 4.3201 17.9314 3.4944 57.3110 40.4844 62.0870 36.7438 30.2363 65.9280 46.4178 18.5366 27.4391 56.8826 183.7227 1.1611 202.5364 746.8693 386.6786 18.4343 18.2905 8.8726 15.5151 6.6321 89.8510 131.8739 58.8251 34.1840 7 7 7 7 7 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