Gaussian 09 GINC-KIMIK2073 CBGUSER 000024286 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-777.inp" -scrdir="/scratch/" chk=000024286.chk nprocshared=4 mem=3GB #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 000024286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 5 3 4 5 4 12 13 14 15 6 7 8 9 16 10 17 11 18 11 19 20 1.228 1.4331 1.4331 1.3861 1.4768 1.0802 1.0801 1.08 1.0804 1.4907 1.3949 1.3949 1.3949 1.0862 1.3949 1.0867 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 12 2 2 3 3 14 1 1 2 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 5 12 13 12 13 13 14 15 14 15 15 2 6 6 7 8 8 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 122.4035 122.4001 115.6848 113.2484 119.2337 119.1268 116.8906 113.2531 115.3613 119.1732 119.2559 116.9843 125.2359 120.0597 114.7043 119.9943 120.0103 119.9953 120.0039 122.4947 117.5013 120.0008 121.3101 118.6891 119.9976 120.0391 119.9633 119.9947 120.0179 119.9874 120.0075 120.0051 119.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 4 4 12 12 13 13 1 1 2 2 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 13 14 15 1 6 1 6 14 15 14 15 7 8 7 8 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 2.356 -136.4812 136.4239 -2.1852 -29.9948 149.9047 45.2207 -134.8798 -154.8659 0.4143 -0.019 155.2612 179.9113 -0.1166 0.0061 179.9783 179.9864 -0.0256 0.0142 -179.9978 -179.9816 0.0189 -0.0094 179.9911 -0.0144 -179.998 179.997 0.0134 0.0049 -179.9988 -179.9956 0.0007 0.0099 -179.9906 179.9935 -0.007 -0.0052 179.9953 179.9986 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3397 LenP2D= 12208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.38D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00744 0.01018 0.01559 0.01782 0.02145 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02770 0.03877 0.04045 0.04345 0.05308 0.11298 0.12368 0.12628 0.14248 0.15992 0.15994 0.16000 0.16008 0.16183 0.18791 0.21996 0.22004 0.23536 0.25055 0.25239 0.28169 0.32716 0.32844 0.34548 0.35211 0.35264 0.35270 0.35384 0.35393 0.35941 0.35990 0.36088 0.37474 0.38083 0.42238 0.42579 0.45464 0.46287 0.46492 0.46499 0.50256 0.84612 RFO step: Lambda=-6.78977369D-06. 1 2 3 0.00250176 0.00000564 0.00000000 0.00000864 0.00000793 0.00000793 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39880 2.78846 2.81408 2.66430 2.90481 2.07223 2.06876 2.07029 2.07325 2.83610 2.68314 2.68246 2.66706 2.06865 2.66461 2.06945 2.67436 2.07055 2.67547 2.07036 2.07104 2.17437 2.25248 2.03927 2.02552 2.06854 2.08442 2.00993 2.03022 2.05498 2.08624 2.05481 2.01213 2.11438 2.14385 2.02332 2.13745 2.05868 2.08700 2.09580 2.08727 2.09973 2.09830 2.06292 2.12194 2.09681 2.09251 2.09384 2.09527 2.09321 2.09470 2.09312 2.09453 2.09551 0.20068 -2.26126 2.38076 -0.11509 0.59111 -2.61041 1.99731 -1.20420 -2.61162 -0.02012 -0.00147 2.59002 2.88200 -0.24763 -0.19856 2.95500 -3.13796 -0.02602 -0.00852 3.10342 -3.14153 0.00767 0.01167 -3.12231 -0.00086 3.13192 -3.11260 0.02019 -0.00541 3.13904 3.12831 -0.01043 0.00718 3.14107 -3.12559 0.00830 -0.00405 -3.13793 3.13469 0.00081 -0.00149 0.00009 0.00058 0.00051 -0.00037 -0.00013 -0.00014 -0.00012 -0.00012 0.00015 -0.00010 -0.00018 -0.00006 -0.00006 -0.00006 -0.00003 -0.00010 -0.00005 -0.00012 -0.00005 -0.00005 0.00044 0.00023 -0.00028 -0.00010 -0.00018 -0.00020 0.00035 0.00003 -0.00013 -0.00011 0.00007 0.00008 0.00029 -0.00009 -0.00020 0.00000 0.00005 -0.00005 0.00003 0.00018 -0.00021 0.00005 0.00010 -0.00014 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00005 -0.00017 -0.00017 -0.00008 0.00002 -0.00007 0.00003 -0.00005 0.00005 0.00000 0.00010 0.00006 0.00006 -0.00005 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00127 0.00016 0.00278 0.00210 -0.00001 -0.00022 -0.00049 -0.00026 -0.00021 -0.00053 -0.00032 -0.00030 -0.00016 -0.00013 -0.00027 -0.00007 -0.00022 -0.00016 -0.00016 -0.00016 -0.00013 0.00133 -0.00062 -0.00135 -0.00108 -0.00174 -0.00079 0.00260 0.00010 -0.00026 0.00088 -0.00068 0.00012 0.00130 0.00048 -0.00169 -0.00080 0.00080 0.00001 0.00007 0.00057 -0.00064 0.00000 0.00046 -0.00046 -0.00010 0.00025 -0.00015 0.00001 0.00026 -0.00027 0.00001 0.00004 -0.00005 -0.00028 -0.00152 -0.00226 -0.00225 -0.00151 0.00003 -0.00193 -0.00039 -0.00092 -0.00027 -0.00001 0.00065 0.00346 0.00240 0.00187 0.00080 -0.00103 -0.00100 0.00006 0.00009 0.00073 0.00082 -0.00030 -0.00021 0.00013 0.00010 0.00008 0.00005 0.00034 0.00019 0.00025 0.00010 -0.00009 0.00000 -0.00006 0.00003 -0.00014 -0.00023 0.00000 -0.00009 -0.00097 -0.00039 -0.00076 -0.00081 -0.00028 -0.00008 -0.00002 -0.00010 -0.00013 0.00103 0.00007 -0.00019 0.00008 -0.00011 0.00012 0.00002 0.00003 0.00000 -0.00007 0.00000 0.00000 0.00245 0.00244 -0.00020 -0.00036 -0.00068 -0.00037 0.00107 -0.00036 -0.00110 0.00031 -0.00010 0.00065 -0.00032 -0.00020 0.00054 0.00090 -0.00060 -0.00032 0.00014 0.00073 -0.00088 0.00028 0.00026 -0.00053 0.00006 -0.00001 -0.00005 -0.00001 0.00005 -0.00004 -0.00016 0.00015 0.00001 0.00337 0.00224 -0.00332 -0.00234 -0.00022 0.00019 0.00308 0.00349 -0.00058 0.00128 -0.00023 0.00164 -0.00261 -0.00143 -0.00302 -0.00184 0.00040 -0.00019 -0.00080 -0.00139 -0.00030 -0.00077 0.00084 0.00037 0.00022 0.00007 0.00078 0.00063 -0.00028 -0.00018 0.00020 0.00031 0.00034 -0.00001 0.00049 0.00014 -0.00032 0.00004 -0.00042 -0.00007 -0.00224 -0.00022 0.00204 0.00130 -0.00032 -0.00030 -0.00052 -0.00036 -0.00034 0.00050 -0.00025 -0.00049 -0.00008 -0.00024 -0.00016 -0.00005 -0.00019 -0.00016 -0.00024 -0.00016 -0.00013 0.00373 0.00179 -0.00156 -0.00144 -0.00242 -0.00117 0.00367 -0.00026 -0.00136 0.00119 -0.00078 0.00077 0.00098 0.00028 -0.00115 0.00010 0.00020 -0.00030 0.00021 0.00130 -0.00153 0.00027 0.00072 -0.00099 -0.00004 0.00024 -0.00021 0.00000 0.00031 -0.00031 -0.00015 0.00019 -0.00004 0.00310 0.00073 -0.00559 -0.00458 -0.00175 0.00020 0.00117 0.00312 -0.00151 0.00101 -0.00024 0.00228 0.00085 0.00097 -0.00115 -0.00104 -0.00063 -0.00119 -0.00074 -0.00130 0.00043 0.00006 0.00054 0.00017 0.00035 0.00017 0.00086 0.00069 0.00006 0.00002 0.00045 0.00041 0.00025 -0.00001 0.00043 0.00016 -0.00046 -0.00020 -0.00041 -0.00015 2.39656 2.78825 2.81612 2.66560 2.90449 2.07193 2.06824 2.06993 2.07291 2.83660 2.68289 2.68197 2.66698 2.06840 2.66445 2.06940 2.67417 2.07040 2.67523 2.07021 2.07090 2.17810 2.25427 2.03771 2.02408 2.06612 2.08325 2.01360 2.02996 2.05362 2.08743 2.05403 2.01290 2.11535 2.14413 2.02217 2.13755 2.05888 2.08670 2.09602 2.08857 2.09820 2.09858 2.06364 2.12094 2.09677 2.09275 2.09363 2.09526 2.09353 2.09439 2.09298 2.09472 2.09546 0.20378 -2.26052 2.37517 -0.11967 0.58936 -2.61021 1.99848 -1.20109 -2.61312 -0.01911 -0.00171 2.59231 2.88285 -0.24666 -0.19971 2.95396 -3.13859 -0.02721 -0.00926 3.10212 -3.14110 0.00773 0.01220 -3.12215 -0.00051 3.13209 -3.11173 0.02087 -0.00534 3.13906 3.12876 -0.01002 0.00743 3.14106 -3.12517 0.00846 -0.00450 -3.13813 3.13428 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001490 0.000208 0.009797 0.002501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.010304e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 5 3 4 5 4 12 13 14 15 6 7 8 9 16 10 17 11 18 11 19 20 1.2694 1.4756 1.4891 1.4099 1.5372 1.0966 1.0947 1.0956 1.0971 1.5008 1.4199 1.4195 1.4113 1.0947 1.41 1.0951 1.4152 1.0957 1.4158 1.0956 1.0959 -DE/DX = -0.0015|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 4 2 2 4 4 12 2 2 3 3 14 1 1 2 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 5 12 13 12 13 13 14 15 14 15 15 2 6 6 7 8 8 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 124.5822 129.0575 116.8414 116.0539 118.5183 119.4285 115.1604 116.323 117.7418 119.5329 117.7318 115.2863 121.1448 122.8334 115.9275 122.4666 117.9535 119.5763 120.0808 119.5915 120.3057 120.2239 118.1967 121.5779 120.1382 119.8919 119.968 120.05 119.9322 120.0176 119.9271 120.0078 120.0636 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 5 5 5 5 3 3 4 4 12 12 13 13 1 1 2 2 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 12 13 14 15 1 6 1 6 14 15 14 15 7 8 7 8 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 11.4984 -129.5604 136.4074 -6.594 33.868 -149.5654 114.4375 -68.9958 -149.6346 -1.153 -0.0843 148.3973 165.1264 -14.1881 -11.3764 169.3091 -179.7921 -1.4908 -0.4884 177.813 -179.9965 0.4397 0.6685 -178.8953 -0.0495 179.4457 -178.3386 1.1566 -0.3097 179.8538 179.2391 -0.5975 0.4115 179.9701 -179.0833 0.4754 -0.2318 -179.7902 179.6046 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.322357 0.000000 2.926110 1.433078 0.000000 2.992391 1.433131 1.476794 0.000000 1.227976 1.386127 2.470634 2.470639 0.000000 2.358804 2.422952 3.720975 3.650049 1.490700 0.000000 3.607566 2.767816 4.096499 3.977281 2.499392 1.394901 0.000000 2.807211 3.707676 4.911791 4.853004 2.499585 1.394893 2.415976 0.000000 4.772994 4.162551 5.476870 5.342609 3.781191 2.416083 1.394896 2.789781 0.000000 4.200854 4.838667 6.110682 6.022956 3.781294 2.416038 2.789711 1.394897 2.415979 0.000000 5.009680 5.020088 6.346175 6.226561 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0.00359 0.00118 -0.00232 -0.00139 0.01085 -0.00246 -0.01374 -0.02015 -0.05457 -0.08308 -0.02080 0.01675 0.05638 0.07431 -0.01258 -0.00239 0.00872 -0.03987 -0.18053 0.01000 -0.01302 0.00068 0.00010 -0.00725 0.01715 -0.00141 -0.00066 0.00332 -0.01198 -0.30093 -0.38670 -0.06549 -0.69902 -0.63877 0.12566 -0.11677 0.16713 0.11606 0.17828 -0.41327 -0.02632 -0.86578 0.47821 0.54962 -0.00653 -0.19134 -0.22575 0.05357 -0.48838 0.29705 0.20703 0.60073 0.07709 -0.05115 -0.00710 -0.20605 1.85411 2.06922 -0.74403 1.55363 -0.08669 0.37455 0.10036 0.57213 0.09015 0.24362 -0.13968 0.49175 -0.07472 0.03000 -0.35741 -1.04140 2.31042 -1.09252 2.46342 0.66460 0.34331 0.07121 0.71794 -0.40442 0.11068 0.12777 0.63148 -0.03538 0.22664 -0.02033 -1.00730 0.07163 0.75206 -0.66877 0.01202 0.05896 0.32880 -1.74825 2.44867 -0.78029 -0.81103 0.51611 2.96085 0.44447 -1.40498 -1.79229 -0.05550 -0.06741 0.06835 0.07593 -0.00586 -0.09686 0.02370 0.05731 0.01914 -0.02428 -0.01340 -0.00711 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13247 0.85920 0.97393 0.84158 1.32130 1.10106 0.97516 0.42104 0.21789 0.35330 1.15934 0.83062 0.84897 0.73927 0.94625 1.16658 0.95928 0.00828 0.33438 0.17275 1.17419 0.81423 0.75427 0.58496 0.80239 1.00144 0.88791 0.08733 0.24551 0.08726 1.17421 0.81421 0.75556 0.58877 0.80691 0.99866 0.88128 0.09353 0.24888 0.08773 1.17453 0.81385 0.80455 0.23987 0.93464 0.86185 0.70634 0.09661 0.12084 0.16752 1.17433 0.81384 0.75914 0.42126 0.90436 0.93519 0.79066 -0.07133 -0.18745 0.22955 1.17438 0.81395 0.75812 0.54266 0.94803 0.94663 0.72782 0.05734 0.13885 0.21849 1.17436 0.81400 0.75579 0.54048 0.92863 0.96268 0.73570 0.02892 0.18568 0.21507 1.17437 0.81410 0.75599 0.50528 0.92674 0.94443 0.75695 -0.03557 0.14081 0.24565 1.17438 0.81412 0.75658 0.50659 0.93664 0.93404 0.75693 0.05417 0.05042 0.24317 1.17441 0.81411 0.76075 0.50706 0.94994 0.92685 0.73915 0.14672 -0.02350 0.23355 0.51636 0.21739 0.52144 0.22873 0.52197 0.22830 0.51760 0.21884 0.51381 0.20152 0.51492 0.21218 0.52040 0.24517 0.51999 0.24348 0.52031 0.24315 -0.3936 2.0127 -0.1935 2.0599 -52.5773 -63.5906 -64.7636 4.3599 -0.0467 -0.0551 7.7332 -3.2801 -4.4532 4.3599 -0.0467 -0.0551 -19.2884 9.8762 0.0680 -16.7582 6.8712 0.6750 12.6155 -2.2415 -0.0771 -0.7797 -1806.6712 -455.7934 -126.3019 4.2955 9.2516 14.3425 0.1248 -1.3279 0.3673 -376.2157 -346.0240 -102.3006 1.0586 -0.0366 -0.1082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334612 0.000000 2.982836 1.475592 0.000000 3.547579 1.489148 1.537157 0.000000 1.269392 1.409887 2.554758 2.617474 0.000000 2.435086 2.467898 3.815277 3.326632 1.500800 0.000000 3.708427 2.890635 4.291063 3.389887 2.560504 1.419855 0.000000 2.874822 3.748028 4.969483 4.593196 2.502924 1.419497 2.453685 0.000000 4.878858 4.298359 5.678775 4.671344 3.845711 2.452894 1.411348 2.827941 0.000000 4.280301 4.914913 6.205678 5.603727 3.807498 2.453223 2.830187 1.410049 2.450820 0.000000 5.110462 5.137526 6.505107 5.637516 4.333583 2.833571 2.449572 2.447871 1.415208 1.415796 0.000000 2.824699 2.200243 1.096576 2.274837 2.785145 4.131360 4.868102 5.056559 6.215948 6.363034 6.859512 0.000000 3.712556 2.189710 1.094738 2.283622 3.371641 4.643622 4.998499 5.852683 6.397328 7.083269 7.317512 1.849782 0.000000 4.478339 2.205597 2.285451 1.095552 3.452336 3.952557 3.633969 5.303457 4.814693 6.170195 5.967904 3.191500 2.615066 0.000000 3.771813 2.223112 2.266281 1.097117 2.893296 3.366748 3.496559 4.436801 4.618892 5.363240 5.440513 2.571316 3.180336 1.852216 0.000000 4.027556 2.554764 3.866611 2.855657 2.784014 2.179305 1.094680 3.443840 2.179325 3.924544 3.443164 4.640616 4.417929 2.820421 3.201697 0.000000 2.525382 4.050050 5.077874 4.989326 2.664960 2.164078 3.434716 1.095106 3.922652 2.191965 3.450816 4.954143 5.967327 5.838393 4.815249 4.332301 0.000000 5.841483 4.950579 6.285898 5.143293 4.732748 3.445270 2.175725 3.923572 1.095690 3.443608 2.180018 6.931949 6.916479 5.061166 5.132912 2.509869 5.018217 0.000000 4.939084 5.880427 7.113550 6.589624 4.677185 3.445376 3.925774 2.174908 3.443793 1.095590 2.180997 7.162704 8.014528 7.211740 6.283779 5.020084 2.530255 4.349020 0.000000 6.183215 6.209064 7.573619 6.640803 5.429450 3.929515 3.441855 3.440704 2.180656 2.181786 1.095945 7.934651 8.379779 6.903167 6.400948 4.348261 4.360260 2.510636 2.512908 0.000000 2.4914659 0.7251017 0.5865956 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3403 LenP2D= 12199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.444741955082 -477.445720720698 -0.000978765616 -477.571071581301 -0.125350860603 -477.580339637077 -0.009268055775 -477.628364833772 -0.048025196695 -477.629856717208 -0.001491883436 -477.630073935139 -0.000217217932 -477.630103319122 -0.000029383983 -477.630104923455 -0.000001604333 -477.630025818637 0.000079104818 -477.630025930712 -0.000000112075 -477.630025938307 -0.000000007594 -477.630026009878 -0.000000071571 -477.630026013141 -0.000000003263 -477.630026013383 -0.000000000242 -477.630026013422 -0.000000000040 -477.630026013417 0.000000000005 -477.630026013 17 4.762433959023e+02 -2.236585312927e+03 7.209300658871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54861491e-01 7.91840228e-01 -7.61308320e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025647215 -0.052189819 0.001414749 -0.047715372 0.038041879 0.012176174 0.026507558 -0.006843160 0.028410797 0.020856331 0.005070654 -0.035139001 -0.044250844 0.011948393 -0.001900517 0.020285126 0.003593085 -0.000533324 -0.003468961 0.019955180 0.000201360 -0.008321370 -0.015864171 -0.000623939 -0.003635782 0.008972192 -0.000154726 -0.004822190 -0.009430909 -0.000183230 -0.013266455 0.004461947 -0.000045346 0.008914132 -0.009381310 0.002624847 0.005918563 0.005959322 0.007644596 0.005871910 0.007331766 -0.008044128 0.008408324 -0.008334814 -0.006347328 0.009293918 -0.002455459 0.000571873 0.006558772 -0.003850130 -0.000061341 -0.001704005 0.006204447 0.000138301 -0.004230283 -0.004770378 -0.000153036 -0.006846587 0.001581285 0.000003219 0.052189819 0.015858392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -477.658090242605 -477.658754667080 -0.000664424475 -477.658681515119 0.000073151961 -477.658763033382 -0.000081518263 -477.658765565009 -0.000002531627 -477.658780783440 -0.000015218432 -477.658780834307 -0.000000050866 -477.658780836933 -0.000000002626 -477.658780882700 -0.000000045767 -477.658780892401 -0.000000009701 -477.658780892581 -0.000000000180 -477.658780892601 -0.000000000020 -477.658780892604 -0.000000000003 -477.658780893 13 4.753052416569e+02 -2.219277348779e+03 7.128183018733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -18.741112 -14.032198 -10.004744 -9.956361 -9.947806 -9.924092 -9.918044 -9.917130 -9.915968 -9.914505 -9.912493 -0.955052 -0.898463 -0.785709 -0.707129 -0.683558 -0.661692 -0.582846 -0.564698 -0.550222 -0.510399 -0.484413 -0.458103 -0.438215 -0.409463 -0.396288 -0.381513 -0.376485 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-0.01191 -0.03513 -0.01298 -0.00433 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13254 0.85916 0.97496 0.86386 1.30632 1.04577 1.01641 0.44292 0.25203 0.35122 1.15948 0.83070 0.84867 0.76321 0.92577 1.06241 1.01882 0.05207 0.23025 0.25061 1.17430 0.81432 0.75153 0.60444 0.80385 0.95305 0.88361 0.07897 0.18147 0.14979 1.17433 0.81433 0.75162 0.61430 0.84884 0.93961 0.84345 0.14045 0.17699 0.11671 1.17456 0.81396 0.79365 0.28826 0.89909 0.82216 0.75966 0.10429 0.08951 0.16743 1.17437 0.81396 0.75729 0.43989 0.88901 0.92209 0.79256 -0.04500 -0.21974 0.20751 1.17440 0.81402 0.75428 0.55850 0.92597 0.92582 0.75551 0.08237 0.11546 0.22188 1.17441 0.81403 0.75570 0.56083 0.90684 0.95050 0.74608 0.04217 0.18905 0.20733 1.17441 0.81414 0.75526 0.52222 0.90537 0.93544 0.76525 -0.01007 0.13471 0.23700 1.17441 0.81416 0.75587 0.52549 0.91916 0.92328 0.76320 0.07162 0.04638 0.22848 1.17444 0.81416 0.75900 0.52654 0.92889 0.91154 0.75382 0.14500 -0.02108 0.23332 0.50937 0.23073 0.51351 0.24305 0.51390 0.24502 0.51141 0.24243 0.51485 0.23728 0.51018 0.21680 0.51566 0.25508 0.51538 0.25276 0.51548 0.25291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.245190 -0.141989 -0.395333 -0.420634 0.087433 0.268049 -0.328202 -0.346944 -0.233729 -0.222049 -0.225624 0.259907 0.243441 0.241077 0.246164 0.247870 0.273018 0.229260 0.231868 0.231608 0.00000 -3.29134211e-02 1.05226135e+00 -1.07690496e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0837 2.6746 -2.7372 3.8279 -51.1225 -63.2302 -69.5025 4.9909 -2.1106 2.2435 10.1626 -1.9452 -8.2174 4.9909 -2.1106 2.2435 -3.0968 13.2500 -31.2111 -15.3357 5.6145 -17.5386 0.5453 3.3689 -18.9858 7.2672 -1644.9893 -472.6157 -197.2297 3.6481 -20.4691 14.9981 71.9741 -88.8229 71.8105 -366.0172 -362.8497 -131.2888 27.7259 -36.3207 3.8285 0 -477.6587809 5.199E-9 3.564E-4 7.5556168,-1.4461787,-6.1094381,3.7106373,-1.5691923,1.6679907 C01 [X(C9H9N1O1)] -0.0329134 1.0522614 -1.076905 @ -0.000459435 0.001246271 -0.000706266 0.000095875 -0.000382443 0.000060725 0.000544436 0.000138798 0.000029529 0.000537702 0.000355165 -0.000443007 0.000116077 -0.001499064 0.001135886 -0.000292883 -0.000024009 -0.000149108 0.000168170 -0.000260731 0.000038876 0.000185865 0.000258723 0.000029681 0.000036353 0.000062545 0.000009894 0.000012153 -0.000041935 0.000009970 0.000019640 -0.000010784 -0.000001270 -0.000351070 0.000093794 -0.000126649 -0.000294125 0.000205039 -0.000064141 -0.000063668 -0.000113539 0.000044608 -0.000007147 -0.000088597 0.000179446 -0.000180271 0.000085955 -0.000030109 -0.000115894 -0.000011243 -0.000027254 -0.000007021 -0.000058088 -0.000001002 0.000009958 0.000065234 0.000005200 0.000045285 -0.000021090 0.000004990 138.1024 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000024286 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18892.inp" -scrdir="/scratch/" chk=000024286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 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 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 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 (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| 0.001492 0.000356 0.013659 0.004321 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.197297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.4949996404 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334612 0.000000 2.982836 1.475592 0.000000 3.547579 1.489148 1.537156 0.000000 1.269392 1.409886 2.554758 2.617474 0.000000 2.435086 2.467898 3.815277 3.326632 1.500801 0.000000 3.708427 2.890635 4.291063 3.389887 2.560504 1.419855 0.000000 2.874822 3.748028 4.969484 4.593196 2.502925 1.419497 2.453686 0.000000 4.878858 4.298359 5.678775 4.671344 3.845711 2.452895 1.411348 2.827942 0.000000 4.280300 4.914913 6.205679 5.603727 3.807498 2.453223 2.830187 1.410049 2.450821 0.000000 5.110461 5.137526 6.505108 5.637517 4.333584 2.833571 2.449572 2.447872 1.415208 1.415796 0.000000 2.824699 2.200243 1.096576 2.274837 2.785145 4.131360 4.868103 5.056559 6.215949 6.363034 6.859512 0.000000 3.712556 2.189710 1.094738 2.283622 3.371641 4.643622 4.998499 5.852683 6.397328 7.083269 7.317511 1.849782 0.000000 4.478339 2.205597 2.285451 1.095552 3.452336 3.952557 3.633970 5.303457 4.814694 6.170195 5.967905 3.191500 2.615065 0.000000 3.771813 2.223112 2.266281 1.097117 2.893296 3.366747 3.496559 4.436802 4.618893 5.363240 5.440513 2.571316 3.180337 1.852217 0.000000 4.027557 2.554764 3.866612 2.855657 2.784014 2.179305 1.094681 3.443840 2.179325 3.924544 3.443164 4.640617 4.417929 2.820421 3.201697 0.000000 2.525382 4.050050 5.077874 4.989327 2.664961 2.164078 3.434716 1.095106 3.922652 2.191965 3.450817 4.954144 5.967327 5.838394 4.815249 4.332302 0.000000 5.841483 4.950579 6.285899 5.143293 4.732748 3.445270 2.175725 3.923573 1.095690 3.443608 2.180018 6.931949 6.916479 5.061167 5.132912 2.509869 5.018217 0.000000 4.939084 5.880427 7.113550 6.589624 4.677185 3.445375 3.925773 2.174908 3.443793 1.095589 2.180997 7.162704 8.014528 7.211740 6.283778 5.020084 2.530255 4.349019 0.000000 6.183216 6.209065 7.573619 6.640804 5.429451 3.929515 3.441855 3.440704 2.180657 2.181786 1.095945 7.934652 8.379780 6.903168 6.400949 4.348261 4.360260 2.510637 2.512907 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:11,9,10,7,8,3,4,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:20O1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s1s2;s5;s6;s6;s7;s8;s9s10;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.4914655 0.7251016 0.5865956 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= 3570 NPrTT= 18403 LenC2= 3403 LenP2D= 12199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.477243168474 -477.394024641538 0.083218526936 -477.582316322983 -0.188291681445 -477.616987291372 -0.034670968389 -477.655403204270 -0.038415912898 -477.658376185289 -0.002972981019 -477.658695629841 -0.000319444552 -477.658741170111 -0.000045540270 -477.658745540750 -0.000004370639 -477.658798746019 -0.000053205269 -477.658798741398 0.000000004621 -477.658798872294 -0.000000130895 -477.658798884493 -0.000000012200 -477.658798907819 -0.000000023326 -477.658798908658 -0.000000000839 -477.658798908702 -0.000000000044 -477.658798908712 -0.000000000010 -477.658798909 17 4.753051410545e+02 -2.219277170224e+03 7.128182306207e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 2.77D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 9.99D+01 1.80D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 3.75D-01 9.27D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 1.29D-04 1.30D-03. 39 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 2.02D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 2.32D-12 2.13D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 5.41D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.698 0.573 109.965 -6.282 5.196 53.698 251.393 8.273 250.141 -20.001 16.864 86.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.600S 2017-04-28T15:14:41.000+02:00 -18.74111 -14.03220 -10.00475 -9.95636 -9.94781 -9.92410 -9.91805 -9.91713 -9.91597 -9.91451 -9.91250 -0.95505 -0.89846 -0.78572 -0.70713 -0.68356 -0.66169 -0.58285 -0.56470 -0.55022 -0.51040 -0.48442 -0.45810 -0.43822 -0.40946 -0.39628 -0.38151 -0.37649 -0.36152 -0.35380 -0.33324 -0.32595 -0.31953 -0.30798 -0.30450 -0.23671 -0.23344 -0.22610 -0.20358 -0.08299 -0.04544 -0.00364 0.04243 0.06625 0.08056 0.09191 0.10493 0.10688 0.12605 0.13416 0.13925 0.15761 0.15859 0.19756 0.20214 0.20466 0.21188 0.23263 0.24414 0.24723 0.25036 0.26254 0.27034 0.27666 0.28476 0.30799 0.32400 0.32957 0.34088 0.34614 0.35720 0.36041 0.37903 0.38049 0.38426 0.39085 0.40084 0.41609 0.42818 0.43570 0.45357 0.46209 0.48185 0.50753 0.51873 0.53418 0.57878 0.60161 0.61802 0.63512 0.66326 0.69725 0.70586 0.73102 0.80218 0.83255 0.84774 0.85273 0.88174 0.89863 0.91273 0.95477 0.95725 0.97388 1.01680 1.05270 1.07968 1.08147 1.12695 1.17457 1.18509 1.22006 1.26978 1.31162 1.36641 1.48101 1.68947 22.26898 22.45346 22.48865 22.54752 22.56108 22.58115 22.65359 22.67456 22.76698 31.48794 41.55672 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 O N C C C C C C C C C H H H H H H H H H -0.245137 -0.141999 -0.395244 -0.420651 0.087408 0.267874 -0.328136 -0.346843 -0.233751 -0.222052 -0.225610 0.259887 0.243413 0.241076 0.246165 0.247850 0.272996 0.229275 0.231882 0.231595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.245137 -0.141999 0.108057 0.066590 0.087408 0.267874 -0.080285 -0.073847 -0.004476 0.009830 0.005985 0.00000 -1.30804836e-01 -1.34917006e+00 6.56263485e-01 1.46697835e+02 5.73341607e-01 1.09965453e+02 -6.28210212e+00 5.19640987e+00 5.36981254e+01 -5.3671 -0.0008 -0.0008 0.0004 12.1926 14.8577 53.6077 86.2812 142.1006 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 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 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