Gaussian 09 GINC-KIMIK2026 CBGUSER 000078510 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000078510.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 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 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 3 6 6 13 4 5 7 14 8 15 10 9 16 9 17 19 11 18 12 20 13 21 22 1.3611 1.3848 1.3456 1.352 1.3948 1.3947 1.3949 1.0867 1.3949 1.0867 1.3786 1.3949 1.0861 1.3949 1.0861 1.086 1.3905 1.084 1.3905 1.0859 1.3857 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 4 3 3 7 3 3 8 1 1 2 4 4 9 5 5 9 7 7 8 6 6 11 10 10 12 11 11 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 4 5 5 7 14 14 8 15 15 2 10 10 9 16 16 9 17 17 8 19 19 11 18 18 12 20 20 13 21 21 12 22 22 117.6979 115.817 119.9963 119.9984 120.0053 120.0 120.4217 119.5783 119.9988 120.4193 119.5819 116.4096 118.4746 125.1158 119.9972 120.0052 119.9975 120.0007 120.0017 119.9976 119.998 120.0019 120.0001 117.381 121.8179 120.8011 119.7424 120.1332 120.1244 117.9026 121.0158 121.0816 124.0413 115.162 120.7967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 13 13 6 6 1 1 5 5 1 1 4 4 3 3 14 14 3 3 15 15 1 1 2 2 4 4 16 16 5 5 17 17 6 6 18 18 10 10 20 20 11 11 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 3 3 6 6 6 6 13 13 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 4 5 2 10 1 10 12 22 7 14 7 14 8 15 8 15 9 16 9 16 9 17 9 17 11 18 11 18 8 19 8 19 7 19 7 19 12 20 12 20 13 21 13 21 2 22 2 22 90.0089 -89.9514 -0.0026 -179.9955 -179.9991 -0.0067 0.008 179.9956 -179.9502 0.0959 0.0102 -179.9437 179.9608 -0.1051 0.0004 179.9345 -0.0189 -179.9989 179.9354 -0.0445 -0.0023 179.9903 -179.9369 0.0556 -179.9994 -0.0055 0.0084 -179.9977 0.017 -179.9954 179.997 -0.0155 -0.0064 -179.9939 -179.999 0.0135 -0.011 179.9945 179.9951 0.0005 0.0123 179.9997 -179.9931 -0.0057 -0.0111 -179.998 -179.9985 0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 4368 LenP2D= 15330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.64D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01893 0.02152 0.02156 0.02156 0.02156 0.02157 0.02157 0.02177 0.02186 0.02207 0.02215 0.02235 0.02246 0.02269 0.02291 0.02293 0.02306 0.02361 0.02379 0.14425 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16089 0.16133 0.18420 0.22000 0.22018 0.22086 0.22445 0.24268 0.24890 0.24894 0.26949 0.35190 0.35196 0.35271 0.35275 0.35285 0.35341 0.35417 0.35525 0.35660 0.38736 0.42272 0.42766 0.44165 0.45020 0.46477 0.46493 0.46557 0.47253 0.48115 0.49675 0.50631 0.54075 0.59352 RFO step: Lambda=-8.72883823D-06. 1 2 3 0.00184188 0.00000274 0.00000000 0.00000178 0.00000107 0.00000107 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 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 2.70461 2.64629 2.55196 2.58296 2.66220 2.66221 2.67013 2.06851 2.67012 2.06851 2.68210 2.67378 2.07066 2.67379 2.07066 2.07018 2.66049 2.06498 2.68279 2.06961 2.66606 2.06712 2.07088 2.08459 2.04856 2.07771 2.07777 2.12387 2.07545 2.08837 2.11936 2.07545 2.08839 2.11935 2.08493 2.02730 2.17095 2.10001 2.08646 2.09671 2.10001 2.08647 2.09671 2.09157 2.09580 2.09581 2.04734 2.09429 2.14156 2.08718 2.09171 2.10430 2.06239 2.12017 2.10062 2.14995 2.01874 2.11449 1.61772 -1.61634 -0.00015 3.14147 -3.14155 0.00001 0.00000 3.14158 3.05056 -0.09220 0.00397 -3.13879 -3.05056 0.09222 -0.00397 3.13881 -0.00225 3.14113 3.14054 0.00073 0.00225 -3.14111 -3.14056 -0.00073 3.14155 -0.00003 -0.00001 -3.14159 0.00062 -3.13918 3.14042 0.00062 -0.00062 3.13918 -3.14044 -0.00063 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00176 0.00077 0.00005 0.00011 -0.00027 -0.00027 0.00005 -0.00013 0.00005 -0.00013 -0.00010 -0.00017 -0.00011 -0.00017 -0.00011 -0.00006 -0.00046 -0.00006 0.00000 -0.00007 -0.00061 -0.00015 -0.00009 0.00004 0.00010 -0.00005 -0.00004 0.00010 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 0.00028 0.00003 -0.00031 -0.00010 0.00014 -0.00004 -0.00010 0.00014 -0.00004 0.00012 -0.00006 -0.00006 0.00020 -0.00008 -0.00012 -0.00002 0.00011 -0.00010 0.00007 -0.00012 0.00005 -0.00005 -0.00006 0.00010 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00001 0.00002 -0.00005 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00328 -0.00008 -0.00087 0.00041 -0.00071 -0.00071 -0.00007 -0.00029 -0.00007 -0.00029 0.00071 -0.00033 -0.00004 -0.00033 -0.00004 -0.00013 -0.00061 -0.00016 -0.00001 -0.00005 -0.00068 -0.00006 -0.00014 -0.00301 0.00015 -0.00082 -0.00082 0.00156 -0.00096 -0.00005 0.00102 -0.00096 -0.00005 0.00102 0.00061 -0.00047 -0.00014 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00031 -0.00015 -0.00015 -0.00010 -0.00120 0.00130 0.00015 0.00016 -0.00031 0.00000 0.00020 -0.00020 -0.00006 0.00028 -0.00022 0.00043 -0.00039 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00173 0.00054 -0.00077 0.00044 0.00174 -0.00053 0.00077 -0.00073 -0.00029 0.00059 0.00103 0.00072 0.00028 -0.00060 -0.00103 -0.00001 0.00000 0.00000 0.00000 0.00093 0.00096 0.00049 0.00051 -0.00093 -0.00096 -0.00049 -0.00052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00246 0.00148 0.00030 -0.00006 -0.00019 -0.00019 0.00024 -0.00016 0.00023 -0.00016 -0.00021 -0.00002 -0.00025 -0.00002 -0.00025 -0.00005 -0.00083 0.00004 0.00018 -0.00009 -0.00072 -0.00030 -0.00013 0.00095 0.00019 0.00007 0.00008 0.00001 0.00018 0.00073 -0.00091 0.00018 0.00073 -0.00091 0.00062 0.00008 -0.00070 -0.00045 0.00071 -0.00025 -0.00046 0.00071 -0.00025 0.00054 -0.00027 -0.00027 0.00079 0.00029 -0.00108 -0.00049 0.00074 -0.00025 0.00033 -0.00083 0.00051 -0.00012 -0.00081 0.00093 -0.00090 0.00108 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00163 0.00351 -0.00041 0.00147 -0.00164 -0.00351 0.00040 -0.00147 0.00166 0.00031 -0.00027 -0.00162 -0.00162 -0.00030 0.00028 0.00160 0.00001 0.00000 -0.00001 -0.00001 -0.00289 -0.00139 -0.00153 -0.00003 0.00287 0.00137 0.00154 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00574 0.00140 -0.00057 0.00035 -0.00090 -0.00090 0.00017 -0.00045 0.00017 -0.00045 0.00050 -0.00035 -0.00029 -0.00035 -0.00028 -0.00018 -0.00145 -0.00012 0.00016 -0.00014 -0.00140 -0.00037 -0.00027 -0.00206 0.00034 -0.00075 -0.00073 0.00157 -0.00078 0.00067 0.00011 -0.00078 0.00067 0.00011 0.00123 -0.00039 -0.00084 -0.00043 0.00078 -0.00035 -0.00043 0.00078 -0.00035 0.00084 -0.00042 -0.00042 0.00069 -0.00090 0.00022 -0.00034 0.00090 -0.00056 0.00033 -0.00063 0.00030 -0.00018 -0.00053 0.00071 -0.00047 0.00070 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00119 0.00178 0.00012 0.00071 -0.00120 -0.00178 -0.00014 -0.00071 0.00093 0.00002 0.00033 -0.00058 -0.00090 -0.00002 -0.00032 0.00057 0.00000 0.00000 -0.00001 -0.00001 -0.00195 -0.00043 -0.00104 0.00048 0.00194 0.00042 0.00105 -0.00047 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 2.71035 2.64770 2.55139 2.58331 2.66130 2.66131 2.67030 2.06805 2.67029 2.06806 2.68261 2.67342 2.07037 2.67343 2.07037 2.07001 2.65904 2.06487 2.68295 2.06947 2.66467 2.06675 2.07061 2.08253 2.04891 2.07696 2.07704 2.12544 2.07468 2.08904 2.11947 2.07468 2.08906 2.11945 2.08616 2.02692 2.17011 2.09958 2.08724 2.09636 2.09958 2.08725 2.09636 2.09241 2.09538 2.09538 2.04802 2.09339 2.14177 2.08684 2.09260 2.10374 2.06272 2.11954 2.10093 2.14977 2.01821 2.11520 1.61725 -1.61564 -0.00018 3.14143 -3.14155 0.00002 -0.00001 3.14159 3.05175 -0.09042 0.00410 -3.13808 -3.05176 0.09045 -0.00411 3.13810 -0.00132 3.14115 3.14087 0.00015 0.00134 -3.14113 -3.14087 -0.00016 3.14156 -0.00003 -0.00001 3.14158 -0.00133 -3.13961 3.13938 0.00110 0.00132 3.13960 -3.13939 -0.00111 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001759 0.000219 0.007676 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.111201e-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 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 3 6 6 13 4 5 7 14 8 15 10 9 16 9 17 19 11 18 12 20 13 21 22 1.4312 1.4004 1.3504 1.3668 1.4088 1.4088 1.413 1.0946 1.413 1.0946 1.4193 1.4149 1.0957 1.4149 1.0957 1.0955 1.4079 1.0927 1.4197 1.0952 1.4108 1.0939 1.0959 -DE/DX = 0.0018|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 6 1 1 4 3 3 7 3 3 8 1 1 2 4 4 9 5 5 9 7 7 8 6 6 11 10 10 12 11 11 13 2 2 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 4 5 5 7 14 14 8 15 15 2 10 10 9 16 16 9 17 17 8 19 19 11 18 18 12 20 20 13 21 21 12 22 22 119.4382 117.3741 119.0439 119.0475 121.6886 118.9148 119.6546 121.4306 118.9146 119.6558 121.4296 119.4578 116.156 124.3862 120.3216 119.5456 120.1327 120.3217 119.5457 120.1325 119.8384 120.0806 120.0809 117.3038 119.9941 122.7022 119.5868 119.8459 120.5673 118.1662 121.4771 120.3568 123.183 115.6655 121.1515 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0002|-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 = -0.0001|-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 6 6 3 3 13 13 6 6 1 1 5 5 1 1 4 4 3 3 14 14 3 3 15 15 1 1 2 2 4 4 16 16 5 5 17 17 6 6 18 18 10 10 20 20 11 11 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 3 3 6 6 6 6 13 13 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 4 5 2 10 1 10 12 22 7 14 7 14 8 15 8 15 9 16 9 16 9 17 9 17 11 18 11 18 8 19 8 19 7 19 7 19 12 20 12 20 13 21 13 21 2 22 2 92.6884 -92.6094 -0.0087 179.993 -179.9978 0.0003 0.0002 179.9995 174.7843 -5.2827 0.2276 -179.8394 -174.7841 5.284 -0.2276 179.8405 -0.1287 179.9734 179.9395 0.0416 0.1288 -179.9725 -179.9406 -0.0418 179.9978 -0.0016 -0.0004 180.0002 0.0356 -179.8619 179.9329 0.0354 -0.0356 179.8618 -179.9338 -0.0364 -0.0001 180.0002 -180.0007 -0.0004 0.0006 -179.9994 -179.9998 0.0002 -0.0007 180.0001 179.9993 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320712 0.000000 1.361082 2.615911 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0.10611 0.20311 0.15310 1.17434 0.81406 0.75463 0.51546 0.89837 0.80859 0.93230 0.10612 0.20296 0.15320 1.17439 0.81409 0.78774 0.22944 0.85432 0.87719 0.81853 0.04889 0.05239 0.19559 1.17438 0.81414 0.75707 0.50254 0.88667 0.79638 0.94165 0.05732 0.18757 0.08606 1.17438 0.81414 0.75707 0.50255 0.88666 0.79639 0.94163 0.05726 0.18778 0.08593 1.17437 0.81415 0.75522 0.51778 0.90446 0.80542 0.91771 0.17046 0.22143 -0.03165 1.17427 0.81414 0.75089 0.50002 0.91101 0.95965 0.79684 0.00064 0.19943 0.23213 1.17441 0.81416 0.76366 0.47551 0.94950 0.93447 0.73321 0.11459 -0.04017 0.22974 1.17432 0.81418 0.75407 0.49347 0.93955 0.92910 0.78383 0.07826 -0.01280 0.24804 1.17439 0.81418 0.77137 0.47431 0.89372 0.95819 0.75143 0.15072 0.14847 0.21612 0.51720 0.23876 0.51721 0.23874 0.52032 0.24901 0.52031 0.24904 0.51411 0.22002 0.52053 0.24835 0.51916 0.23449 0.51733 0.24349 0.52154 0.23114 1.8280 -0.4913 0.0003 1.8929 -59.2824 -74.7309 -71.1991 2.9845 -0.0038 0.0054 9.1217 -6.3267 -2.7950 2.9845 -0.0038 0.0054 33.0115 -2.1562 -0.0043 19.1904 -15.5855 0.0205 -19.8709 2.3385 0.0057 -0.0335 -2486.7803 -403.5594 -296.1079 65.9907 -0.0780 -18.3022 -0.0480 -0.0223 0.0460 -501.1711 -518.6762 -134.5566 -0.0092 0.0314 6.2904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375860 0.000000 1.431216 2.768801 0.000000 2.447597 3.445263 1.408775 0.000000 2.447647 3.444256 1.408780 2.460567 0.000000 1.400359 1.350439 2.445294 3.317251 3.316680 0.000000 3.734145 4.508886 2.430235 1.412973 2.832253 4.601079 0.000000 3.734174 4.508117 2.430234 2.832251 1.412969 4.600665 2.448690 0.000000 4.236613 4.958615 2.808471 2.452971 2.452972 5.126832 1.414903 1.414907 0.000000 2.393266 2.450120 3.715130 4.555888 4.555442 1.419308 5.907219 5.906874 6.481027 0.000000 3.672227 2.831089 4.859040 5.628854 5.628158 2.414479 6.936374 6.935807 7.508009 1.407869 0.000000 4.159947 2.443261 5.040728 5.714769 5.713793 2.759997 6.882971 6.882160 7.400809 2.443617 1.419673 0.000000 3.610540 1.366843 4.135589 4.734839 4.733720 2.321501 5.757919 5.757000 6.209039 2.780815 2.428322 1.410821 0.000000 2.664035 3.574739 2.169961 1.094606 3.443929 3.350514 2.192647 3.926665 3.453291 4.402687 5.421788 5.573194 4.734759 0.000000 2.664134 3.573033 2.169979 3.443936 1.094607 3.349532 3.926668 2.192633 3.453286 4.401892 5.420527 5.571436 4.732790 4.333354 0.000000 4.616422 5.282268 3.423561 2.173497 3.927995 5.421684 1.095745 3.442969 2.181558 6.682084 7.665197 7.573796 6.450330 2.524175 5.022381 0.000000 4.616465 5.281096 3.423561 3.927992 2.173494 5.421060 3.442967 1.095744 2.181559 6.681542 7.664285 7.572483 6.448866 5.022376 2.524156 4.350643 0.000000 2.601486 3.419142 4.030906 4.874585 4.874447 2.181555 6.250215 6.250104 6.838033 1.092742 2.199667 3.453374 3.872080 4.681826 4.681594 7.018896 7.018724 0.000000 5.331757 5.955722 3.903963 3.444812 3.444815 6.203546 2.180791 2.180798 1.095493 7.568554 8.569151 8.397036 7.155669 4.360834 4.360828 2.514053 2.514058 7.933235 0.000000 4.560491 3.926274 5.835901 6.605154 6.604536 3.416083 7.946008 7.945493 8.540636 2.171690 1.095191 2.190049 3.430032 6.332731 6.331608 8.658409 8.657568 2.543473 9.612047 0.000000 5.253356 3.422369 6.099587 6.729323 6.728276 3.853156 7.854650 7.853754 8.363146 3.444989 2.198586 1.093870 2.178724 6.558052 6.556164 8.505252 8.503776 4.379466 9.327316 2.547825 0.000000 4.463399 2.089661 4.721144 5.186380 5.185122 3.293368 6.013938 6.012855 6.389812 3.875879 3.435775 2.188813 1.095864 5.242920 5.240724 6.637730 6.635979 4.966281 7.235255 4.358853 2.530545 0.000000 2.3140634 0.4229274 0.4106293 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= 146 146 146 146 146 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 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= 4335 LenP2D= 15142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.82D-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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.593983563399 -553.643147741251 -0.049164177852 -553.741268295182 -0.098120553930 -553.452085332746 0.289182962436 -553.753967913908 -0.301882581162 -553.785451726762 -0.031483812854 -553.785697152256 -0.000245425494 -553.785700760563 -0.000003608307 -553.785704465215 -0.000003704652 -553.785834273895 -0.000129808680 -553.785834578225 -0.000000304330 -553.785834541401 0.000000036823 -553.785834679749 -0.000000138347 -553.785834689412 -0.000000009663 -553.785834689574 -0.000000000162 -553.785834689594 -0.000000000020 -553.785834689591 0.000000000003 -553.785834690 17 5.518803396374e+02 -2.713647274336e+03 8.960404041568e+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. 7.19183300e-01 -1.93303805e-01 1.21433345e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031573726 0.033198715 -0.000016734 0.000797511 -0.002737469 -0.000010498 -0.033115676 -0.017875342 0.000062809 0.002912035 0.003542009 0.012279358 0.002878338 0.003532705 -0.012309005 -0.023344715 -0.009705936 0.000019120 -0.004010773 -0.000719073 0.007322082 -0.004010315 -0.000761815 -0.007355273 -0.012194631 -0.007116617 0.000005289 0.016434899 0.020250564 -0.000026794 0.013679575 0.010687079 0.000007080 0.013985150 -0.009179893 -0.000016766 -0.010938801 -0.017901397 0.000035427 0.004897082 0.001926684 0.003884701 0.004900066 0.001911322 -0.003900816 -0.002379744 -0.001231156 0.005873309 -0.002375875 -0.001240166 -0.005858811 -0.002716499 0.006059641 -0.000004244 -0.005826727 -0.003364233 0.000003583 0.005210350 0.003583992 -0.000000768 0.004348485 -0.004927510 0.000006692 -0.000703460 -0.007932105 0.000000258 0.033198715 0.010264152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.796287220138 -553.796472725826 -0.000185505688 -553.796428748498 0.000043977328 -553.796490553012 -0.000061804514 -553.796492706381 -0.000002153369 -553.796556342865 -0.000063636483 -553.796556596774 -0.000000253910 -553.796556581771 0.000000015003 -553.796556714017 -0.000000132246 -553.796556725496 -0.000000011479 -553.796556726205 -0.000000000708 -553.796556726241 -0.000000000036 -553.796556726264 -0.000000000022 -553.796556726 13 5.510288403892e+02 -2.681151977297e+03 8.803302264854e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801297 -14.002857 -9.999452 -9.964212 -9.943835 -9.930380 -9.920834 -9.916728 -9.909613 -9.909610 -9.907998 -9.907982 -9.906755 -0.989876 -0.869311 -0.776981 -0.737937 -0.704728 -0.678937 -0.666295 -0.590059 -0.579996 -0.552937 -0.534458 -0.497031 -0.464521 -0.446730 -0.437151 -0.418573 -0.405594 -0.395237 -0.379925 -0.374149 -0.370260 -0.354566 -0.337778 -0.321059 -0.317032 -0.304219 -0.291692 -0.262357 -0.227970 -0.223476 -0.212804 -0.212036 -0.063625 -0.044769 -0.036858 -0.036132 0.073165 0.082908 0.090407 0.105375 0.119405 0.125946 0.128110 0.131628 0.140274 0.148525 0.150794 0.151572 0.180946 0.205458 0.210667 0.221398 0.226586 0.238456 0.251740 0.258352 0.272883 0.278203 0.286106 0.304732 0.306351 0.320104 0.329289 0.334992 0.339056 0.351939 0.355452 0.364627 0.366127 0.368074 0.385207 0.387446 0.388184 0.399752 0.404686 0.412356 0.412694 0.424332 0.437570 0.452618 0.467260 0.469445 0.485144 0.495440 0.533837 0.565237 0.584023 0.589157 0.592588 0.609092 0.624276 0.633511 0.646068 0.653771 0.661528 0.712648 0.719067 0.790957 0.815211 0.860777 0.881787 0.883047 0.907368 0.914682 0.918912 0.930209 0.947188 0.973642 1.043825 1.050624 1.079173 1.111123 1.161222 1.168301 1.169192 1.248036 1.298599 1.301511 1.388028 1.477318 1.492103 1.803211 22.276185 22.311885 22.460370 22.516462 22.531711 22.556900 22.621488 22.630941 22.659115 22.713859 22.767293 31.536689 41.575700 29.115223 22.045399 15.957044 15.957003 15.956411 15.956590 15.954692 15.955626 15.956878 15.955509 15.953938 15.955652 15.956385 2.503828 1.940027 1.548577 1.698269 1.745347 1.614675 1.761244 1.660345 1.685331 1.467830 1.611998 1.401080 1.220492 1.301528 1.411959 1.408971 1.325102 1.329839 1.201748 1.230349 1.418972 1.545934 1.370460 1.325388 1.442121 1.672966 1.501738 1.317183 1.146605 1.580261 1.766099 1.681803 1.559140 1.613565 1.450738 1.524894 2.179489 1.919422 1.663514 1.381719 1.616628 1.238763 1.225483 1.128727 1.149390 1.333566 1.279777 1.402162 1.905722 1.451654 1.398675 0.919667 1.132727 1.482888 1.138408 1.427041 1.241954 1.662195 1.557938 1.252454 1.085279 1.326458 2.044752 1.310981 1.821810 1.960351 1.345851 1.834158 1.408843 1.620900 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85941 0.93872 0.91220 0.96334 1.17809 1.31071 0.15734 0.38940 0.47451 1.15969 0.83037 0.88298 0.73239 1.11380 0.97049 0.86324 0.21472 -0.04384 0.30126 1.17447 0.81399 0.77625 0.32494 0.75576 0.80471 0.96115 -0.02697 0.13795 -0.14275 1.17438 0.81410 0.75442 0.53508 0.89894 0.79412 0.92601 0.09221 0.21664 0.14992 1.17438 0.81410 0.75442 0.53505 0.89896 0.79407 0.92604 0.09226 0.21650 0.14998 1.17445 0.81415 0.78618 0.26770 0.83235 0.87837 0.80713 0.05125 0.06271 0.19903 1.17442 0.81417 0.75703 0.51610 0.88874 0.77826 0.93446 0.04219 0.20966 0.08424 1.17442 0.81417 0.75702 0.51611 0.88873 0.77828 0.93445 0.04211 0.20983 0.08416 1.17442 0.81419 0.75519 0.52976 0.91098 0.78686 0.90606 0.16199 0.23098 -0.02657 1.17434 0.81417 0.75229 0.52042 0.89632 0.94773 0.78565 -0.00552 0.19222 0.24159 1.17446 0.81420 0.76292 0.49317 0.93930 0.92252 0.72972 0.10173 -0.02362 0.23613 1.17438 0.81422 0.75386 0.51144 0.93016 0.91357 0.77620 0.08953 -0.02225 0.25618 1.17445 0.81422 0.77060 0.49037 0.87551 0.95149 0.74893 0.14185 0.14189 0.22317 0.51220 0.24166 0.51220 0.24166 0.51557 0.25736 0.51557 0.25736 0.51034 0.23052 0.51564 0.25607 0.51468 0.24503 0.51304 0.25536 0.51590 0.24243 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 O N C C C C C C C C C C C H H H H H H H H H -0.315987 -0.025107 0.420513 -0.355812 -0.355750 0.126665 -0.199274 -0.199296 -0.243862 -0.319209 -0.150538 -0.197288 -0.332475 0.246144 0.246134 0.227075 0.227073 0.259143 0.228286 0.240294 0.231605 0.241666 0.00000 5.19537631e-01 -1.21871193e-01 -5.35824812e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3205 -0.3098 -0.0001 1.3564 -57.6541 -75.4578 -71.2915 2.6878 -0.0041 0.0075 10.4803 -7.3233 -3.1570 2.6878 -0.0041 0.0075 24.1942 3.4726 -0.0128 21.7383 -14.3313 0.0172 -22.9398 3.8987 -0.0001 -0.0404 -2672.5695 -387.1488 -301.7709 78.2410 -0.0821 -9.8237 -0.0866 -0.0080 0.0284 -546.2741 -562.0308 -136.0167 0.0022 0.0379 10.4147 0 -553.7965567 5.93E-9 3.893E-4 7.7918814,-5.4447253,-2.3471561,1.9982937,-0.0030466,0.0055912 C01 [X(C11H9N1O1)] 0.5195376 -0.1218712 -0.0000536 @ 0.001006193 0.001195824 0.000003736 0.000194417 0.000016573 -0.000000555 -0.002033361 -0.000833498 -0.000003001 0.000422357 0.000074539 -0.000246271 0.000420845 0.000073485 0.000247225 0.000306216 -0.000163902 -0.000001366 -0.000210237 -0.000010457 0.000160847 -0.000208385 -0.000011348 -0.000160829 0.000284891 -0.000001328 0.000000254 0.000318955 -0.000578268 0.000000380 -0.000255553 0.000513280 0.000000221 -0.000536611 -0.000361972 -0.000000009 0.000716604 0.000033630 0.000000592 -0.000156696 -0.000005526 -0.000067160 -0.000156787 -0.000005160 0.000067475 -0.000017491 -0.000007426 -0.000141802 -0.000017949 -0.000006775 0.000141432 0.000020705 -0.000060301 -0.000000197 0.000060178 0.000020186 -0.000000332 -0.000009235 -0.000120814 -0.000000009 -0.000079776 0.000146903 -0.000000308 -0.000069279 0.000092354 -0.000000324 162.12379999999996 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078510 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-588.inp" -scrdir="/scratch/" chk=000078510-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 000078510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 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| 0.002032 0.000389 0.011668 0.003469 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.868385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.9963356175 148 348 148 45 45 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 0 162.12379999999996 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375860 0.000000 1.431216 2.768801 0.000000 2.447598 3.445264 1.408775 0.000000 2.447647 3.444256 1.408780 2.460568 0.000000 1.400358 1.350439 2.445294 3.317251 3.316680 0.000000 3.734146 4.508887 2.430235 1.412972 2.832254 4.601079 0.000000 3.734174 4.508117 2.430234 2.832251 1.412969 4.600665 2.448690 0.000000 4.236613 4.958615 2.808470 2.452970 2.452972 5.126832 1.414903 1.414908 0.000000 2.393266 2.450120 3.715131 4.555888 4.555442 1.419308 5.907220 5.906874 6.481027 0.000000 3.672227 2.831089 4.859040 5.628855 5.628158 2.414480 6.936374 6.935808 7.508009 1.407869 0.000000 4.159947 2.443261 5.040728 5.714770 5.713793 2.759998 6.882972 6.882161 7.400809 2.443617 1.419673 0.000000 3.610540 1.366842 4.135589 4.734839 4.733720 2.321502 5.757919 5.757001 6.209039 2.780815 2.428322 1.410821 0.000000 2.664035 3.574739 2.169961 1.094606 3.443928 3.350514 2.192647 3.926664 3.453290 4.402687 5.421788 5.573194 4.734759 0.000000 2.664134 3.573033 2.169979 3.443936 1.094606 3.349532 3.926668 2.192633 3.453286 4.401892 5.420527 5.571436 4.732791 4.333353 0.000000 4.616422 5.282268 3.423561 2.173497 3.927995 5.421684 1.095745 3.442969 2.181558 6.682084 7.665197 7.573796 6.450330 2.524176 5.022380 0.000000 4.616465 5.281096 3.423562 3.927992 2.173494 5.421060 3.442967 1.095744 2.181560 6.681542 7.664285 7.572483 6.448867 5.022376 2.524156 4.350643 0.000000 2.601486 3.419142 4.030906 4.874585 4.874446 2.181555 6.250215 6.250104 6.838033 1.092743 2.199667 3.453374 3.872080 4.681826 4.681594 7.018896 7.018724 0.000000 5.331758 5.955722 3.903963 3.444812 3.444815 6.203546 2.180791 2.180798 1.095494 7.568555 8.569152 8.397037 7.155670 4.360834 4.360828 2.514053 2.514059 7.933235 0.000000 4.560491 3.926274 5.835902 6.605155 6.604536 3.416083 7.946008 7.945493 8.540636 2.171690 1.095191 2.190049 3.430031 6.332731 6.331609 8.658409 8.657569 2.543473 9.612048 0.000000 5.253356 3.422369 6.099587 6.729323 6.728276 3.853156 7.854650 7.853754 8.363145 3.444989 2.198586 1.093870 2.178724 6.558052 6.556164 8.505252 8.503777 4.379467 9.327316 2.547825 0.000000 4.463399 2.089661 4.721144 5.186380 5.185122 3.293368 6.013939 6.012856 6.389811 3.875879 3.435775 2.188813 1.095864 5.242920 5.240724 6.637731 6.635979 4.966281 7.235255 4.358853 2.530544 0.000000 C11H9NO 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 0 162.12379999999996 AuxInfo=1/0/N:9,7,8,11,12,4,5,10,13,3,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22ON2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s3;s3;s1s2;s4;s5;s7s8;s6;s10;s11;s2s12;s4;s5;s7;s8;s10;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3140633 0.4229273 0.4106293 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= 4335 LenP2D= 15142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.82D-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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.621695899405 -553.659239644415 -0.037543745010 -553.752266700894 -0.093027056479 -553.454498866844 0.297767834049 -553.763862328854 -0.309363462010 -553.796229117682 -0.032366788828 -553.796486551996 -0.000257434314 -553.796491896579 -0.000005344583 -553.796494274370 -0.000002377791 -553.796556317484 -0.000062043114 -553.796556508466 -0.000000190982 -553.796556535570 -0.000000027104 -553.796556695498 -0.000000159927 -553.796556703997 -0.000000008499 -553.796556704233 -0.000000000236 -553.796556704290 -0.000000000058 -553.796556704305 -0.000000000015 -553.796556704 17 5.510288399696e+02 -2.681151941196e+03 8.803302089046e+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=62452388. 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= 6.72D-15 1.45D-09 XBig12= 3.15D+02 9.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 6.65D+01 1.66D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 5.56D-01 9.22D-02. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 2.37D-04 1.55D-03. 51 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 5.23D-08 3.44D-05. 10 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 4.74D-12 4.39D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 1.26D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.343 -10.171 97.139 0.028 0.013 91.969 302.467 -28.329 204.049 0.078 0.015 179.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.700S 2017-06-13T10:03:10.000+02:00 -18.80130 -14.00286 -9.99945 -9.96421 -9.94383 -9.93038 -9.92083 -9.91673 -9.90961 -9.90961 -9.90800 -9.90798 -9.90676 -0.98988 -0.86931 -0.77698 -0.73794 -0.70473 -0.67894 -0.66630 -0.59006 -0.58000 -0.55294 -0.53446 -0.49703 -0.46452 -0.44673 -0.43715 -0.41857 -0.40559 -0.39524 -0.37993 -0.37415 -0.37026 -0.35457 -0.33778 -0.32106 -0.31703 -0.30422 -0.29169 -0.26236 -0.22797 -0.22348 -0.21280 -0.21204 -0.06362 -0.04477 -0.03686 -0.03613 0.07316 0.08291 0.09041 0.10537 0.11941 0.12595 0.12811 0.13163 0.14027 0.14852 0.15079 0.15157 0.18095 0.20546 0.21067 0.22140 0.22659 0.23846 0.25174 0.25835 0.27288 0.27820 0.28611 0.30473 0.30635 0.32010 0.32929 0.33499 0.33906 0.35194 0.35545 0.36463 0.36613 0.36807 0.38520 0.38745 0.38818 0.39975 0.40469 0.41236 0.41269 0.42433 0.43757 0.45262 0.46726 0.46945 0.48514 0.49544 0.53384 0.56524 0.58402 0.58916 0.59259 0.60909 0.62428 0.63351 0.64607 0.65377 0.66153 0.71265 0.71907 0.79096 0.81521 0.86078 0.88179 0.88305 0.90737 0.91468 0.91891 0.93021 0.94719 0.97364 1.04383 1.05062 1.07917 1.11112 1.16122 1.16830 1.16919 1.24804 1.29860 1.30151 1.38803 1.47732 1.49210 1.80321 22.27618 22.31188 22.46037 22.51646 22.53171 22.55690 22.62149 22.63094 22.65911 22.71386 22.76729 31.53669 41.57570 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 O N C C C C C C C C C C C H H H H H H H H H -0.315988 -0.025109 0.420507 -0.355811 -0.355749 0.126672 -0.199274 -0.199295 -0.243860 -0.319208 -0.150539 -0.197287 -0.332477 0.246144 0.246135 0.227076 0.227073 0.259142 0.228285 0.240294 0.231605 0.241666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.315988 -0.025109 0.420507 -0.109667 -0.109615 0.126672 0.027801 0.027777 -0.015575 -0.060066 0.089755 0.034318 -0.090811 0.00000 5.19731874e-01 1.20972107e-01 -9.11957197e-05 1.76343445e+02 -1.01706281e+01 9.71391133e+01 2.80619255e-02 1.31332627e-02 9.19688881e+01 -30.9646 -5.2467 0.0000 0.0004 0.0006 6.9768 17.0481 49.3312 71.8751 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 -30.7530 49.2823 71.8612 179.7267 223.6629 298.3924 380.3506 409.2846 413.1295 462.1510 506.2090 562.4249 611.0055 611.5829 624.2729 691.8571 735.8655 745.4106 774.5388 785.1497 835.0310 859.1220 877.5002 913.9880 948.2277 952.7655 968.0368 988.2545 988.2877 990.4879 1018.7766 1031.2506 1072.6774 1088.2517 1156.0074 1159.5374 1169.7550 1182.9854 1240.0503 1289.3096 1302.4832 1334.4788 1382.4690 1410.9315 1439.2488 1439.9496 1472.8194 1562.8046 1577.5722 1603.0830 1605.4632 3128.1870 3134.6685 3138.3015 3145.8238 3153.8962 3163.6360 3171.4598 3172.1465 3183.0465 4.2180 4.7808 5.3106 4.8109 4.6698 5.6272 5.8558 2.8735 3.5050 3.8164 2.9958 8.3380 6.5356 6.2760 5.0832 2.0022 2.7247 3.1287 1.5840 2.4367 1.2474 6.0673 1.3127 1.4862 1.4193 6.2977 1.3760 3.4799 1.3199 1.5829 2.1217 2.1905 1.4995 1.6073 1.0871 1.6136 1.0551 1.7930 4.2145 1.5160 1.3289 10.3130 9.8039 2.1172 2.2213 2.0597 2.3277 6.5358 5.8026 6.8739 6.2785 1.0848 1.0884 1.0892 1.0904 1.0934 1.0966 1.0959 1.1009 1.0998 0.0024 0.0068 0.0162 0.0916 0.1376 0.2952 0.4991 0.2836 0.3525 0.4803 0.4523 1.5540 1.4376 1.3831 1.1672 0.5647 0.8693 1.0242 0.5599 0.8850 0.5125 2.6385 0.5955 0.7315 0.7519 3.3683 0.7597 2.0024 0.7596 0.9149 1.2975 1.3725 1.0165 1.1215 0.8559 1.2782 0.8506 1.4784 3.8183 1.4848 1.3282 10.8208 11.0397 2.4833 2.7110 2.5162 2.9749 9.4050 8.5084 10.4079 9.5346 6.2545 6.3013 6.3206 6.3575 6.4083 6.4663 6.4945 6.5272 6.5652 0.3860 3.0611 2.1946 0.1372 0.7329 2.3910 5.2986 0.0815 2.7713 8.8360 4.0778 0.4717 0.2135 4.0289 2.8981 38.5079 10.7702 15.0344 83.4252 56.2114 0.0553 46.4539 0.4981 7.3145 1.2025 9.6155 0.1484 3.4873 0.3529 1.8188 16.1719 5.5804 11.8613 4.0449 7.4461 38.6753 0.0431 48.5311 377.2887 1.2040 0.1304 31.3986 0.4057 88.1733 4.0169 152.3478 70.9649 23.7810 171.9903 5.5634 7.6704 0.6211 11.0874 11.2349 13.1293 32.4045 17.8910 23.6002 5.6349 7.3710 8 7 6 6 6 6 6 6 6 6 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