Gaussian 09 GINC-KIMIK2121 CBGUSER 000135330 EM64L-G09RevD.01 10-Jul-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 180.12249999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8766.inp" -scrdir="/scratch/" chk=000135330.chk nprocshared=8 mem=21GB #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 000135330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 11 3 13 14 14 21 22 14 23 24 7 8 11 9 15 10 16 12 17 12 18 13 19 20 1.222 1.391 1.2857 1.3072 1.3763 1.0142 1.014 1.3738 1.0141 1.0142 1.3827 1.3827 1.4788 1.3948 1.0852 1.3948 1.086 1.3949 1.0862 1.3948 1.0861 1.4901 1.0861 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 14 14 21 14 14 23 7 7 8 6 6 9 6 6 10 7 7 12 8 8 12 1 1 6 9 9 10 2 2 11 3 3 4 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 14 14 14 13 14 21 22 22 23 24 24 8 11 11 9 15 15 10 16 16 12 17 17 12 18 18 6 13 13 10 19 19 11 20 20 4 5 5 110.1674 112.3463 121.0995 121.4794 117.421 121.457 121.2329 117.3101 121.7681 119.1158 119.116 119.11 122.8466 118.0431 119.1197 121.9003 118.98 120.0049 120.0275 119.9676 119.9993 120.0129 119.9878 123.2714 116.6156 120.1123 119.9979 119.9997 120.0024 118.2253 125.9187 115.8552 126.5599 121.0482 112.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 2 2 21 21 22 22 23 23 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 6 6 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 11 20 4 5 3 5 3 5 3 4 3 4 9 15 9 15 10 16 10 16 1 13 1 13 12 17 12 17 12 18 12 18 10 19 10 19 9 19 9 19 2 20 2 20 -179.9982 179.9286 0.2506 -179.9946 0.01 -0.034 179.9618 -179.9352 0.0606 179.955 -0.041 0.0442 -179.9518 -0.001 179.822 179.9804 -0.1966 0.0122 179.9874 -179.9692 0.006 179.6847 0.0121 -0.3334 179.994 -0.0123 179.9558 -179.8439 0.1242 -0.0102 179.9905 -179.9861 0.0146 0.0142 -179.9955 -179.9539 0.0364 -0.0029 -179.9932 179.9964 0.0061 90.2573 -90.0325 -90.0489 89.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4895 LenP2D= 16603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.21D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00836 0.01851 0.01970 0.02006 0.02013 0.02062 0.02149 0.02156 0.02156 0.02157 0.02175 0.02225 0.02234 0.02247 0.02298 0.02391 0.03152 0.03544 0.04022 0.05306 0.11387 0.13681 0.15892 0.15999 0.15999 0.16001 0.16016 0.16044 0.16058 0.16091 0.20253 0.21982 0.22015 0.23091 0.23465 0.24053 0.25031 0.26328 0.29746 0.29956 0.33186 0.33343 0.33807 0.35248 0.35261 0.35268 0.35284 0.35727 0.36720 0.42326 0.43336 0.44887 0.45242 0.45291 0.45423 0.45776 0.46493 0.46979 0.48217 0.49005 0.50654 0.55135 0.70994 0.77559 0.89522 RFO step: Lambda=-3.04092399D-06. 1 2 3 0.00253114 0.00000839 0.00000000 0.00000454 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 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.41887 2.64483 2.49925 2.57014 2.59849 1.92338 1.91831 2.59017 1.91804 1.93616 2.68643 2.68693 2.84566 2.66884 2.06575 2.66256 2.06957 2.67271 2.07132 2.67570 2.07054 2.79463 2.07126 2.08279 2.00818 1.91986 2.03344 2.15103 2.09800 2.16921 1.99054 2.12342 2.07704 2.15795 2.04675 2.09828 2.08540 2.09931 2.10614 2.05953 2.11747 2.10039 2.09073 2.09202 2.09443 2.09395 2.09478 2.09025 2.05149 2.14136 2.08984 2.09660 2.09669 2.14576 2.12081 2.01414 2.03118 2.15559 2.09640 3.07209 -3.09474 -0.03236 3.11043 -0.03843 -0.00650 -3.14109 3.09458 -0.04001 3.13590 -0.01322 -0.00049 3.13358 -0.00741 3.11299 -3.08956 0.03084 0.02147 -3.11061 3.10739 -0.02469 2.70065 -0.45589 -0.38245 2.74420 -0.01059 3.12177 -3.13083 0.00154 -0.01747 3.13074 3.11430 -0.02068 0.01476 -3.13757 -3.11760 0.01326 -0.00077 -3.13163 3.13420 0.00335 2.88396 -0.18289 -0.24300 2.97334 -0.00019 -0.00048 0.00017 0.00068 -0.00022 -0.00001 0.00005 0.00008 0.00003 0.00007 0.00002 -0.00008 0.00047 0.00021 0.00000 0.00018 0.00001 0.00008 0.00003 0.00006 0.00003 0.00012 0.00003 0.00002 0.00014 0.00001 0.00015 -0.00003 -0.00012 0.00005 -0.00005 0.00000 -0.00003 0.00014 -0.00011 0.00003 0.00010 -0.00013 0.00005 0.00007 -0.00012 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00012 0.00002 0.00010 -0.00004 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00011 -0.00004 0.00015 0.00017 0.00003 -0.00003 -0.00013 -0.00007 0.00004 -0.00002 0.00001 -0.00004 -0.00004 0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00025 -0.00061 0.00019 0.00070 -0.00038 0.00000 0.00006 -0.00001 0.00010 0.00007 -0.00024 -0.00022 0.00024 0.00026 0.00000 0.00027 -0.00003 0.00011 0.00004 0.00006 0.00003 -0.00010 0.00001 -0.00021 0.00035 -0.00102 0.00028 -0.00004 -0.00026 0.00021 -0.00024 0.00002 0.00013 0.00003 -0.00018 -0.00004 0.00059 -0.00054 0.00000 0.00038 -0.00038 0.00002 0.00000 -0.00002 -0.00003 0.00008 -0.00005 -0.00019 -0.00019 0.00038 -0.00008 0.00005 0.00003 -0.00037 0.00043 -0.00018 0.00002 -0.00036 0.00035 0.00349 0.00156 -0.00048 0.00050 0.00041 0.00018 0.00027 -0.00053 -0.00044 0.00013 0.00004 0.00023 0.00013 -0.00011 0.00028 0.00038 0.00076 -0.00009 -0.00015 -0.00054 -0.00060 0.00186 0.00200 0.00232 0.00247 0.00023 0.00018 -0.00017 -0.00023 0.00016 0.00017 0.00023 0.00023 -0.00016 -0.00014 -0.00010 -0.00009 -0.00004 -0.00006 -0.00004 -0.00006 0.00030 0.00219 0.00016 0.00205 -0.00026 -0.00102 0.00017 0.00122 -0.00042 -0.00005 0.00014 -0.00003 0.00000 0.00011 0.00004 -0.00020 0.00154 0.00048 0.00001 0.00040 0.00004 0.00020 0.00010 0.00017 0.00010 0.00076 0.00013 0.00017 0.00036 0.00039 0.00087 -0.00016 -0.00078 0.00043 -0.00066 0.00024 -0.00020 0.00032 -0.00015 0.00022 0.00063 -0.00086 0.00018 0.00060 -0.00078 -0.00009 -0.00005 0.00014 0.00003 -0.00017 0.00013 -0.00045 0.00063 -0.00017 -0.00014 0.00005 0.00009 -0.00019 0.00021 -0.00002 -0.00051 -0.00021 0.00074 0.00299 -0.00038 -0.00032 -0.00380 -0.00185 0.00145 -0.00043 -0.00045 -0.00233 -0.00190 0.00011 -0.00318 -0.00116 0.00005 -0.00068 0.00068 -0.00006 0.00006 -0.00022 -0.00051 -0.00079 -0.00358 -0.00298 -0.00297 -0.00237 -0.00003 -0.00024 0.00069 0.00048 -0.00019 0.00009 0.00011 0.00039 -0.00010 -0.00016 0.00011 0.00005 0.00020 0.00026 -0.00008 -0.00001 -0.00278 -0.00284 -0.00336 -0.00342 -0.00051 -0.00162 0.00036 0.00192 -0.00080 -0.00005 0.00020 -0.00004 0.00011 0.00018 -0.00020 -0.00042 0.00178 0.00074 0.00002 0.00067 0.00000 0.00031 0.00014 0.00024 0.00013 0.00066 0.00014 -0.00004 0.00072 -0.00064 0.00115 -0.00021 -0.00104 0.00064 -0.00090 0.00027 -0.00006 0.00034 -0.00033 0.00017 0.00123 -0.00141 0.00019 0.00098 -0.00116 -0.00007 -0.00005 0.00013 0.00001 -0.00009 0.00008 -0.00064 0.00044 0.00021 -0.00023 0.00010 0.00012 -0.00056 0.00063 -0.00020 -0.00049 -0.00058 0.00108 0.00648 0.00118 -0.00080 -0.00330 -0.00144 0.00163 -0.00016 -0.00098 -0.00277 -0.00176 0.00016 -0.00295 -0.00103 -0.00006 -0.00040 0.00105 0.00071 -0.00003 -0.00037 -0.00105 -0.00139 -0.00173 -0.00098 -0.00064 0.00010 0.00020 -0.00006 0.00052 0.00026 -0.00002 0.00026 0.00034 0.00062 -0.00026 -0.00030 0.00001 -0.00004 0.00016 0.00021 -0.00012 -0.00007 -0.00248 -0.00065 -0.00320 -0.00137 2.41836 2.64320 2.49961 2.57206 2.59769 1.92333 1.91851 2.59013 1.91814 1.93634 2.68623 2.68650 2.84744 2.66958 2.06576 2.66324 2.06958 2.67302 2.07147 2.67593 2.07067 2.79529 2.07140 2.08275 2.00889 1.91923 2.03460 2.15082 2.09696 2.16985 1.98965 2.12369 2.07697 2.15829 2.04642 2.09845 2.08662 2.09791 2.10633 2.06051 2.11631 2.10032 2.09068 2.09215 2.09444 2.09386 2.09486 2.08961 2.05192 2.14157 2.08962 2.09670 2.09681 2.14520 2.12144 2.01394 2.03068 2.15501 2.09748 3.07858 -3.09356 -0.03316 3.10713 -0.03987 -0.00487 -3.14125 3.09360 -0.04278 3.13414 -0.01306 -0.00344 3.13255 -0.00747 3.11259 -3.08851 0.03155 0.02144 -3.11098 3.10634 -0.02608 2.69893 -0.45687 -0.38309 2.74430 -0.01039 3.12171 -3.13031 0.00179 -0.01749 3.13100 3.11464 -0.02006 0.01451 -3.13787 -3.11759 0.01322 -0.00061 -3.13142 3.13408 0.00327 2.88148 -0.18354 -0.24620 2.97197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000684 0.000118 0.009125 0.002529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.125592e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 11 3 13 14 14 21 22 14 23 24 7 8 11 9 15 10 16 12 17 12 18 13 19 20 1.28 1.3996 1.3225 1.3601 1.3751 1.0178 1.0151 1.3707 1.015 1.0246 1.4216 1.4219 1.5059 1.4123 1.0931 1.409 1.0952 1.4143 1.0961 1.4159 1.0957 1.4789 1.0961 1.1022 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 2 14 14 21 14 14 23 7 7 8 6 6 9 6 6 10 7 7 12 8 8 12 1 1 6 9 9 10 2 2 11 3 3 4 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 14 14 14 13 14 21 22 22 23 24 24 8 11 11 9 15 15 10 16 16 12 17 17 12 18 18 6 13 13 10 19 19 11 20 20 4 5 5 115.06 110.0001 116.5077 123.2448 120.2068 124.2866 114.0497 121.663 119.0055 123.6413 117.2703 120.2225 119.4845 120.2819 120.6732 118.0025 121.322 120.3436 119.7901 119.8642 120.0022 119.9747 120.0221 119.7623 117.5416 122.6908 119.7391 120.1264 120.1316 122.943 121.5132 115.4015 116.3778 123.506 120.1149 -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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 13 3 3 2 2 21 21 22 22 23 23 24 24 8 8 11 11 7 7 11 11 7 7 8 8 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 6 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 13 13 14 14 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 14 11 20 4 5 3 5 3 5 3 4 3 4 9 15 9 15 10 16 10 16 1 13 1 13 12 17 12 17 12 18 12 18 10 19 10 19 9 19 9 19 2 20 2 176.018 -177.3157 -1.8539 178.2146 -2.2019 -0.3727 -179.9712 177.3064 -2.2921 179.674 -0.7574 -0.0279 179.5408 -0.4248 178.3613 -177.0188 1.7673 1.2303 -178.2249 178.0404 -1.4148 154.736 -26.1203 -21.9128 157.2309 -0.607 178.8643 -179.3834 0.088 -1.0008 179.3783 178.4361 -1.1847 0.8459 -179.7694 -178.6251 0.7597 -0.0442 -179.4289 179.5765 0.1918 165.2389 -10.4786 -13.9228 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080106 0.000000 4.274224 1.390983 0.000000 6.538754 3.574315 2.397187 0.000000 5.306324 2.546960 2.334199 2.285213 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13248 0.85917 0.97677 0.84856 1.31625 1.08720 0.98700 0.42519 0.20719 0.33480 1.15988 0.83019 0.90339 0.76871 0.88256 0.86210 1.14283 -0.00434 0.25370 0.24885 1.15969 0.83038 0.88407 0.73216 0.86334 0.98121 1.09836 -0.00567 0.28254 0.27357 1.15901 0.83146 0.81694 0.71660 0.98531 1.18920 0.99712 0.22116 0.50079 0.21976 1.15901 0.83145 0.81999 0.70871 1.03546 1.18472 0.95336 0.27288 0.50675 0.17529 1.17430 0.81383 0.76026 0.39264 0.91171 0.92192 0.81416 -0.06434 -0.19863 0.16034 1.17435 0.81393 0.75574 0.55690 0.93683 0.92205 0.77637 0.15440 0.03443 0.21522 1.17435 0.81399 0.75552 0.53490 0.90882 0.95445 0.77070 0.06379 0.19262 0.19960 1.17437 0.81410 0.75630 0.50574 0.90657 0.93684 0.78411 -0.01606 0.16399 0.21463 1.17438 0.81411 0.75602 0.51584 0.92907 0.91329 0.78388 0.14642 -0.02648 0.22442 1.17453 0.81366 0.79730 0.34037 0.92972 0.87199 0.70798 0.11594 0.07314 0.14064 1.17440 0.81410 0.75975 0.51177 0.92228 0.92448 0.77058 0.10327 0.05967 0.19315 1.17432 0.81396 0.76800 0.49208 0.88804 0.79235 0.93665 0.09912 0.20041 0.19947 1.17443 0.81458 0.79495 0.12679 0.87373 0.81693 0.85132 0.03034 0.14282 0.13373 0.51768 0.21958 0.51456 0.20408 0.52021 0.24418 0.52024 0.24251 0.52010 0.24241 0.50598 0.24652 0.48930 0.17884 0.49517 0.19432 0.50010 0.20940 0.47985 0.15841 -2.4846 4.8198 1.2431 5.5632 -42.7210 -85.9849 -76.3855 -7.6071 -4.9870 1.2726 25.6428 -17.6211 -8.0217 -7.6071 -4.9870 1.2726 -135.2739 25.1473 7.1473 9.3148 61.6328 38.8372 -24.1854 -1.8342 -5.4810 -10.5576 -2752.2217 -768.4342 -247.7350 -289.7732 -3.1798 50.4823 -4.5292 -36.0221 13.5788 -731.5120 -648.3126 -161.7794 19.8463 -8.5955 -34.1411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569298 0.000000 4.642136 1.399581 0.000000 6.954543 3.533679 2.324295 0.000000 6.059540 2.601523 2.405537 2.379239 0.000000 2.412400 3.029165 4.422612 6.477626 4.869694 0.000000 3.686718 3.020055 4.325701 6.074239 4.238659 1.421595 0.000000 2.832951 4.351032 5.741357 7.778910 6.058985 1.421861 2.450074 0.000000 4.838546 4.321914 5.573951 7.082945 5.011974 2.456968 1.412291 2.822045 0.000000 4.227045 5.333014 6.726597 8.582265 6.614979 2.459852 2.830253 1.408968 2.447847 0.000000 1.280010 2.462383 3.699620 5.968984 4.868648 1.505857 2.580779 2.500273 3.862367 3.809800 0.000000 5.060794 5.324313 6.658871 8.277554 6.162443 2.842406 2.452160 2.446453 1.414339 1.415919 4.345895 0.000000 2.361356 1.322545 2.296956 4.613300 3.921050 2.619194 3.141013 3.845182 4.541922 5.052432 1.478853 5.337863 0.000000 5.786586 2.260681 1.360061 1.375063 1.370657 5.126516 4.731914 6.418273 5.765842 7.207346 4.720714 6.928232 3.464669 0.000000 4.023566 2.444742 3.576738 5.203663 3.519901 2.178448 1.093147 3.440217 2.178649 3.923300 2.810347 3.443409 2.846739 3.916719 0.000000 2.486130 4.812288 6.146084 8.282391 6.738887 2.164097 3.431710 1.095171 3.916729 2.188356 2.652322 3.447972 4.076181 6.956847 4.330018 0.000000 5.801789 4.788954 5.891263 7.112310 5.004591 3.448500 2.175814 3.917975 1.096096 3.441009 4.751725 2.178454 5.217037 5.879555 2.508093 5.012491 0.000000 4.880137 6.341716 7.734058 9.601226 7.618657 3.451005 3.925934 2.174468 3.441531 1.095682 4.674421 2.181233 5.990369 8.227135 5.018972 2.525823 4.347265 0.000000 6.128769 6.329016 7.629570 9.114367 6.913030 3.938468 3.444771 3.439928 2.181246 2.182725 5.441711 1.096063 6.414832 7.790338 4.348678 4.357598 2.510292 2.514338 0.000000 2.554704 2.118422 2.513230 4.767364 4.602900 3.567944 4.188877 4.681816 5.596605 5.972861 2.190918 6.358738 1.102163 3.849601 3.849327 4.723014 6.267583 6.854573 7.445229 0.000000 6.993597 3.827132 2.452964 1.017807 3.275758 6.849685 6.583755 8.169775 7.702613 9.088824 6.136023 8.885119 4.692954 2.043529 5.704806 8.580970 7.801965 10.104523 9.777898 4.608768 0.000000 7.859423 4.367442 3.271462 1.015124 2.641131 7.202252 6.681726 8.473079 7.558885 9.172390 6.825543 8.765365 5.526381 2.109915 5.813760 9.032181 7.477197 10.184244 9.527261 5.751212 1.762402 0.000000 7.037715 3.613983 3.338382 2.655659 1.014982 5.709022 4.956279 6.832871 5.527985 7.249390 5.832834 6.670363 4.932895 2.115726 4.262063 7.561930 5.361919 8.227522 7.307360 5.612102 3.659419 2.515374 0.000000 5.344528 2.160625 2.546728 3.264504 1.024570 3.933615 3.291073 5.076973 4.052898 5.593195 4.114643 5.159451 3.408944 2.018182 2.702530 5.799638 4.147749 6.595687 5.935810 4.270280 4.056506 3.645390 1.780922 0.000000 1.2316979 0.3580082 0.2862267 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4944 LenP2D= 16798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -642.071108810691 -642.145420992166 -0.074312181475 -642.196475511127 -0.051054518961 -641.671456673135 0.525018837992 -642.260711028129 -0.589254354994 -642.298372629172 -0.037661601043 -642.304460447208 -0.006087818035 -642.304793570810 -0.000333123603 -642.304850924847 -0.000057354036 -642.304863901472 -0.000012976625 -642.304905640453 -0.000041738982 -642.304905315412 0.000000325042 -642.304905820883 -0.000000505472 -642.304905830263 -0.000000009380 -642.304905851982 -0.000000021719 -642.304905852407 -0.000000000425 -642.304905852420 -0.000000000013 -642.304905852433 -0.000000000013 -642.304905852 18 6.402555169761e+02 -3.100017100490e+03 1.017166471732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77501566e-01 1.89625646e+00 4.89084105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012515524 -0.066590148 0.020296894 -0.005048333 0.005076445 0.005846740 -0.019211173 0.000726409 -0.038363776 -0.006063380 0.000360803 -0.020029723 -0.006891791 0.006804467 0.026294402 -0.026730875 -0.018085763 -0.004315387 -0.000483849 0.025008108 -0.007669592 0.024263690 -0.007376737 0.009941232 -0.001505840 0.012244637 -0.004064486 0.009342805 -0.007215800 0.005206857 -0.008933229 0.037488266 -0.010884762 0.009168087 0.009884497 0.000535758 0.028730910 -0.001381195 -0.013989548 -0.008182127 0.007632319 0.038337740 -0.007656248 -0.002585210 -0.001193852 -0.004727462 -0.006638066 0.000162518 -0.000427570 0.006198698 -0.001842674 0.005791444 -0.001872702 0.002480461 0.005108758 0.004404308 0.000516552 -0.007155021 0.001165764 0.000572195 0.002999323 -0.001852187 -0.002756216 0.001038957 -0.000259392 0.001304294 -0.001358657 0.000531254 0.001265435 0.005416057 -0.003668775 -0.007651063 0.066590148 0.014824681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -642.337739722157 -642.337853423172 -0.000113701016 -642.337844025039 0.000009398133 -642.337855065883 -0.000011040844 -642.337933225557 -0.000078159674 -642.337931512926 0.000001712632 -642.337933519329 -0.000002006403 -642.337933492924 0.000000026404 -642.337933539111 -0.000000046186 -642.337933539668 -0.000000000557 -642.337933539883 -0.000000000215 -642.337933539906 -0.000000000024 -642.337933539904 0.000000000002 -642.337933540 13 6.393103217548e+02 -3.096340546298e+03 1.015854417821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734722 -14.043340 -14.035983 -14.031874 -14.005397 -10.029755 -9.972499 -9.922365 -9.911818 -9.909769 -9.907106 -9.906045 -9.905442 -9.902131 -0.942440 -0.925662 -0.879718 -0.829466 -0.775256 -0.749631 -0.684260 -0.673423 -0.616973 -0.572611 -0.551878 -0.541391 -0.530375 -0.513040 -0.485250 -0.456524 -0.439386 -0.436822 -0.410211 -0.397152 -0.395170 -0.377197 -0.371585 -0.349679 -0.342782 -0.320930 -0.315984 -0.301056 -0.298911 -0.288430 -0.252243 -0.226998 -0.224063 -0.193361 -0.192648 -0.185317 -0.099599 -0.046484 -0.035283 0.007434 0.025082 0.035759 0.061231 0.082668 0.101574 0.109436 0.118993 0.133236 0.139196 0.144395 0.158598 0.165338 0.168099 0.183944 0.199178 0.209141 0.218344 0.229240 0.253882 0.264166 0.273071 0.278466 0.284491 0.289869 0.300659 0.304696 0.334837 0.338044 0.346509 0.349855 0.366008 0.370672 0.374283 0.382558 0.389471 0.398259 0.400361 0.409358 0.411654 0.424271 0.430391 0.435258 0.447645 0.454320 0.459510 0.466136 0.474498 0.498991 0.504017 0.514023 0.524363 0.546964 0.564019 0.590438 0.613136 0.619369 0.630248 0.638226 0.650418 0.674796 0.695605 0.726705 0.732286 0.760998 0.773984 0.793015 0.840050 0.872646 0.884345 0.889267 0.909267 0.931575 0.954475 0.955180 0.972907 0.977561 0.995784 1.048648 1.060510 1.107677 1.122589 1.146910 1.177968 1.182902 1.262536 1.288452 1.337669 1.378579 1.419946 1.485463 1.498660 1.685068 22.285187 22.343213 22.489820 22.556383 22.582149 22.625808 22.664309 22.684429 22.777593 31.398578 31.454655 31.478739 31.534878 41.563915 29.117518 22.046369 22.046259 22.046605 22.047089 15.960455 15.955905 15.952892 15.954092 15.956214 15.955766 15.954538 15.955844 15.954579 1.927166 2.570930 2.037527 2.030556 1.522938 1.978484 1.681839 1.616606 1.798035 1.717840 1.501152 1.474256 1.498820 1.560846 1.190134 1.597508 1.242523 1.850194 1.431649 1.415852 1.283454 1.348026 1.193110 1.455008 1.994248 1.188683 1.581603 1.620297 1.512637 1.675103 1.720957 1.168928 1.314098 1.898865 1.985397 2.165767 1.960813 1.535165 1.400225 2.116794 1.310495 1.866832 1.575539 1.293398 1.248005 1.596768 1.372220 1.486877 1.227757 1.547688 2.006800 1.352439 1.591484 2.077321 1.306995 1.084917 1.358139 1.399976 1.432954 1.176722 1.180298 1.230811 1.364854 1.305350 1.723281 1.373403 1.398630 2.225838 1.730679 1.709418 1.799199 1.803144 2.040783 1.360332 1.774561 1.884938 1.642045 2.071803 2.344536 1.889061 2.584403 2.246827 2.063694 1.992429 2.144592 2.166461 2.646715 1.930214 1.880158 2.396613 2.239015 2.746735 2.704687 2.264563 1.948151 2.075658 3.182895 2.083821 2.141189 2.171547 2.602252 2.553500 2.507753 2.474724 2.499874 2.671574 2.711152 2.574971 3.036250 2.710520 2.855700 2.981630 2.792680 2.870358 2.948495 2.904453 2.923289 3.050074 2.872624 2.792515 2.604795 2.744823 2.877648 2.577308 2.880074 2.952736 2.851993 3.618535 3.701869 3.630486 3.133581 5.167515 57.413877 57.402094 57.413508 57.406093 57.405299 57.392338 57.387601 57.396675 57.381717 80.075146 80.073671 80.090257 80.048310 105.844045 6.393103217548D+02 PT1465.400S 2017-07-10T06:56:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C H H H H H H H H H H -0.174611 -0.047881 -0.099651 -0.637346 -0.647643 0.313823 -0.340201 -0.368728 -0.240601 -0.230956 0.034722 -0.233463 -0.364398 0.240381 0.262737 0.281359 0.235606 0.237251 0.237497 0.247501 0.331857 0.310503 0.290500 0.361741 0.00000 -10.02975 -9.97250 -9.92237 -9.91182 -9.90977 -9.90711 -9.90604 -9.90544 -9.90213 -0.94244 -0.92566 -0.87972 -0.82947 -0.77526 -0.74963 -0.68426 -0.67342 -0.61697 -0.57261 -0.55188 -0.54139 -0.53038 -0.51304 -0.48525 -0.45652 -0.43939 -0.43682 -0.41021 -0.39715 -0.39517 -0.37720 -0.37158 -0.34968 -0.34278 -0.32093 -0.31598 -0.30106 -0.29891 -0.28843 -0.25224 -0.22700 -0.22406 -0.19336 -0.19265 -0.18532 -0.09960 -0.04648 -0.03528 0.00743 0.02508 0.03576 0.06123 0.08267 0.10157 0.10944 0.11899 0.13324 0.13920 0.14440 0.15860 0.16534 0.16810 0.18394 0.19918 0.20914 0.21834 0.22924 0.25388 0.26417 0.27307 0.27847 0.28449 0.28987 0.30066 0.30470 0.33484 0.33804 0.34651 0.34985 0.36601 0.37067 0.37428 0.38256 0.38947 0.39826 0.40036 0.40936 0.41165 0.42427 0.43039 0.43526 0.44764 0.45432 0.45951 0.46614 0.47450 0.49899 0.50402 0.51402 0.52436 0.54696 0.56402 0.59044 0.61314 0.61937 0.63025 0.63823 0.65042 0.67480 0.69560 0.72670 0.73229 0.76100 0.77398 0.79301 0.84005 0.87265 0.88435 0.88927 0.90927 0.93157 0.95447 0.95518 0.97291 0.97756 0.99578 1.04865 1.06051 1.10768 1.12259 1.14691 1.17797 1.18290 1.26254 1.28845 1.33767 1.37858 1.41995 1.48546 1.49866 1.68507 22.28519 22.34321 22.48982 22.55638 22.58215 22.62581 22.66431 22.68443 22.77759 31.39858 31.45465 31.47874 31.53488 41.56392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73472 -14.04334 -14.03598 -14.03187 -14.00540 -10.02975 -9.97250 -9.92237 -9.91182 -9.90977 -9.90711 -9.90604 -9.90544 -9.90213 -0.94244 -0.92566 -0.87972 -0.82947 -0.77526 -0.74963 -0.68426 -0.67342 -0.61697 -0.57261 -0.55188 -0.54139 -0.53038 -0.51304 -0.48525 -0.45652 -0.43939 -0.43682 -0.41021 -0.39715 -0.39517 -0.37720 -0.37158 -0.34968 -0.34278 -0.32093 -0.31598 -0.30106 -0.29891 -0.28843 -0.25224 -0.22700 -0.22406 -0.19336 -0.19265 -0.18532 -0.09960 -0.04648 -0.03528 0.00743 0.02508 0.03576 0.06123 0.08267 0.10157 0.10944 0.11899 0.13324 0.13920 0.14440 0.15860 0.16534 0.16810 0.18394 0.19918 0.20914 0.21834 0.22924 0.25388 0.26417 0.27307 0.27847 0.28449 0.28987 0.30066 0.30470 0.33484 0.33804 0.34651 0.34985 0.36601 0.37067 0.37428 0.38256 0.38947 0.39826 0.40036 0.40936 0.41165 0.42427 0.43039 0.43526 0.44764 0.45432 0.45951 0.46614 0.47450 0.49899 0.50402 0.51402 0.52436 0.54696 0.56402 0.59044 0.61314 0.61937 0.63025 0.63823 0.65042 0.67480 0.69560 0.72670 0.73229 0.76100 0.77398 0.79301 0.84005 0.87265 0.88435 0.88927 0.90927 0.93157 0.95447 0.95518 0.97291 0.97756 0.99578 1.04865 1.06051 1.10768 1.12259 1.14691 1.17797 1.18290 1.26254 1.28845 1.33767 1.37858 1.41995 1.48546 1.49866 1.68507 22.28519 22.34321 22.48982 22.55638 22.58215 22.62581 22.66431 22.68443 22.77759 31.39858 31.45465 31.47874 31.53488 41.56392 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01512 -0.11621 0.01526 -0.00223 0.01735 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0.00148 0.13071 0.14534 0.51367 0.22907 0.51056 0.21708 0.51642 0.25812 0.51583 0.25514 0.51602 0.25586 0.50616 0.24031 0.48359 0.16865 0.49225 0.18790 0.49245 0.19558 0.47107 0.14735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C H H H H H H H H H H -0.242659 -0.101400 -0.145717 -0.616682 -0.624771 0.299257 -0.333042 -0.355455 -0.246897 -0.231740 0.085199 -0.230914 -0.367533 0.285429 0.257263 0.272358 0.225458 0.229035 0.228117 0.253530 0.347763 0.319846 0.311969 0.381587 0.00000 -2.03372998e+00 2.48718433e+00 1.30074971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1692 6.3218 3.3062 8.8100 -47.3699 -82.1103 -83.6501 -7.2713 -1.0526 1.0060 23.6736 -11.0669 -12.6067 -7.2713 -1.0526 1.0060 -146.1205 50.5405 18.2373 -20.4295 57.0945 47.4745 -8.1559 8.1821 31.2797 -22.9045 -2379.4202 -958.2996 -299.3093 -178.8121 -33.7586 68.9939 -163.9710 -58.9181 -147.5177 -655.1715 -648.1079 -205.0190 29.0401 -22.0612 2.8639 0 -642.3379335 3.445E-9 2.172E-4 17.6007281,-8.227971,-9.3727571,-5.4060603,-0.7825726,0.7479357 C01 [X(C9H10N4O1)] -2.03373 2.4871843 1.3007497 @ -0.000019849 0.000179403 0.000079038 -0.000613304 0.000010735 0.000025146 0.000739686 -0.000509029 -0.000195224 0.000410328 -0.000148037 -0.000218232 -0.000005344 0.000072350 -0.000020475 0.000320566 0.000351642 0.000154332 -0.000093094 -0.000269933 -0.000056074 -0.000312473 -0.000113624 -0.000157292 0.000041742 0.000176748 0.000020120 0.000125274 0.000044800 0.000066653 -0.000144809 -0.000574751 -0.000170630 0.000054460 0.000031202 0.000019896 0.000021518 0.000039168 -0.000192495 -0.000573386 0.000561997 0.000486755 0.000032643 0.000106382 0.000009371 0.000080440 0.000015175 0.000056632 -0.000020442 0.000025831 -0.000011604 0.000024592 -0.000019991 -0.000001162 0.000023375 0.000027020 0.000001279 0.000017046 -0.000044014 0.000006783 -0.000118915 0.000050049 0.000046225 -0.000064944 0.000002207 0.000022026 0.000016222 0.000042926 0.000008653 0.000058667 -0.000058255 0.000020278 180.12249999999995 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000135330 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27438.inp" -scrdir="/scratch/" chk=000135330-Freq.chk nprocshared=8 mem=21GB #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 000135330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000218 0.020184 0.006897 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.986272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.8379374914 160 376 160 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569298 0.000000 4.642136 1.399581 0.000000 6.954543 3.533679 2.324295 0.000000 6.059540 2.601523 2.405537 2.379238 0.000000 2.412400 3.029166 4.422612 6.477626 4.869694 0.000000 3.686718 3.020055 4.325701 6.074238 4.238659 1.421595 0.000000 2.832950 4.351032 5.741356 7.778909 6.058985 1.421861 2.450073 0.000000 4.838546 4.321915 5.573951 7.082945 5.011974 2.456968 1.412291 2.822044 0.000000 4.227045 5.333014 6.726596 8.582265 6.614978 2.459851 2.830252 1.408968 2.447846 0.000000 1.280009 2.462384 3.699620 5.968985 4.868648 1.505857 2.580779 2.500273 3.862367 3.809800 0.000000 5.060794 5.324312 6.658870 8.277554 6.162443 2.842405 2.452160 2.446452 1.414338 1.415918 4.345895 0.000000 2.361356 1.322544 2.296955 4.613300 3.921050 2.619194 3.141013 3.845182 4.541921 5.052432 1.478854 5.337863 0.000000 5.786586 2.260681 1.360061 1.375063 1.370656 5.126516 4.731913 6.418272 5.765842 7.207346 4.720714 6.928232 3.464668 0.000000 4.023566 2.444743 3.576738 5.203663 3.519901 2.178448 1.093147 3.440217 2.178649 3.923299 2.810348 3.443408 2.846739 3.916720 0.000000 2.486130 4.812287 6.146083 8.282391 6.738887 2.164096 3.431710 1.095171 3.916728 2.188356 2.652322 3.447972 4.076180 6.956846 4.330018 0.000000 5.801789 4.788954 5.891262 7.112310 5.004590 3.448500 2.175814 3.917975 1.096096 3.441009 4.751725 2.178454 5.217037 5.879554 2.508092 5.012490 0.000000 4.880137 6.341716 7.734058 9.601226 7.618657 3.451005 3.925934 2.174468 3.441531 1.095682 4.674421 2.181233 5.990369 8.227135 5.018972 2.525824 4.347265 0.000000 6.128769 6.329016 7.629569 9.114367 6.913030 3.938468 3.444771 3.439928 2.181246 2.182725 5.441710 1.096064 6.414832 7.790338 4.348677 4.357598 2.510292 2.514338 0.000000 2.554703 2.118422 2.513231 4.767364 4.602900 3.567944 4.188876 4.681815 5.596605 5.972860 2.190918 6.358738 1.102164 3.849601 3.849327 4.723013 6.267583 6.854572 7.445228 0.000000 6.993596 3.827132 2.452964 1.017807 3.275758 6.849685 6.583755 8.169775 7.702613 9.088824 6.136023 8.885119 4.692953 2.043530 5.704806 8.580969 7.801965 10.104523 9.777898 4.608768 0.000000 7.859423 4.367442 3.271462 1.015124 2.641131 7.202253 6.681725 8.473079 7.558886 9.172389 6.825544 8.765365 5.526380 2.109916 5.813761 9.032181 7.477196 10.184244 9.527261 5.751213 1.762403 0.000000 7.037715 3.613983 3.338382 2.655658 1.014982 5.709023 4.956279 6.832871 5.527986 7.249390 5.832835 6.670364 4.932895 2.115726 4.262063 7.561930 5.361919 8.227522 7.307361 5.612102 3.659419 2.515373 0.000000 5.344528 2.160626 2.546728 3.264504 1.024570 3.933615 3.291073 5.076973 4.052898 5.593194 4.114644 5.159451 3.408944 2.018182 2.702530 5.799638 4.147748 6.595687 5.935809 4.270281 4.056506 3.645390 1.780922 0.000000 C9H10N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:12,9,10,7,8,13,6,11,14,4,5,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.1/rA:24O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;;s6;s6;s7;s8;s1s6;s9s10;s2s11;s3s4s5;s7;s8;s9;s10;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2316982 0.3580082 0.2862268 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= 5460 NPrTT= 28290 LenC2= 4944 LenP2D= 16798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -642.097280556316 -641.526267191425 0.571013364891 -642.094729707045 -0.568462515620 -642.318905399028 -0.224175691983 -642.326896369966 -0.007990970937 -642.336215762995 -0.009319393029 -642.337611083867 -0.001395320872 -642.337775854662 -0.000164770795 -642.337850667094 -0.000074812432 -642.337854346864 -0.000003679770 -642.337958093281 -0.000103746417 -642.337957574820 0.000000518461 -642.337958310252 -0.000000735432 -642.337958345935 -0.000000035683 -642.337958428733 -0.000000082798 -642.337958432713 -0.000000003980 -642.337958432770 -0.000000000057 -642.337958432798 -0.000000000028 -642.337958432797 0.000000000001 -642.337958433 19 6.393102081672e+02 -3.096340385721e+03 1.015854281629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 8.20D+02 2.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.23D+02 3.03D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 7.90D-01 9.71D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 3.15D-04 1.68D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 5.78D-08 3.65D-05. 9 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.53D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.01D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.667 16.481 153.046 -10.576 -1.660 64.434 460.740 106.390 380.521 -30.290 -7.335 107.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.100S 2017-07-10T06:58:32.000+02:00 -18.73472 -14.04334 -14.03599 -14.03188 -14.00540 -10.02976 -9.97250 -9.92237 -9.91182 -9.90978 -9.90711 -9.90605 -9.90544 -9.90214 -0.94244 -0.92566 -0.87972 -0.82947 -0.77526 -0.74963 -0.68426 -0.67342 -0.61697 -0.57261 -0.55188 -0.54139 -0.53038 -0.51304 -0.48526 -0.45652 -0.43939 -0.43682 -0.41021 -0.39715 -0.39517 -0.37720 -0.37158 -0.34968 -0.34278 -0.32093 -0.31599 -0.30106 -0.29891 -0.28843 -0.25225 -0.22700 -0.22407 -0.19336 -0.19265 -0.18532 -0.09960 -0.04649 -0.03528 0.00743 0.02508 0.03575 0.06123 0.08267 0.10157 0.10943 0.11899 0.13324 0.13919 0.14439 0.15859 0.16533 0.16810 0.18394 0.19918 0.20913 0.21834 0.22925 0.25387 0.26413 0.27308 0.27850 0.28446 0.28975 0.30066 0.30466 0.33482 0.33802 0.34650 0.34984 0.36600 0.37065 0.37428 0.38253 0.38945 0.39824 0.40038 0.40936 0.41166 0.42428 0.43038 0.43525 0.44764 0.45431 0.45953 0.46611 0.47448 0.49897 0.50403 0.51403 0.52434 0.54696 0.56402 0.59044 0.61312 0.61937 0.63024 0.63822 0.65043 0.67480 0.69560 0.72670 0.73228 0.76098 0.77400 0.79302 0.84005 0.87266 0.88434 0.88927 0.90927 0.93158 0.95448 0.95518 0.97291 0.97756 0.99579 1.04865 1.06049 1.10767 1.12259 1.14692 1.17797 1.18290 1.26255 1.28845 1.33765 1.37855 1.41988 1.48546 1.49865 1.68506 22.28518 22.34321 22.48982 22.55638 22.58215 22.62581 22.66431 22.68443 22.77759 31.39858 31.45465 31.47873 31.53487 41.56392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N C C C C C C C C C H H H H H H H H H H -0.242664 -0.101373 -0.145643 -0.616688 -0.624705 0.299290 -0.332957 -0.355505 -0.246963 -0.231724 0.085194 -0.230893 -0.367587 0.285291 0.257213 0.272380 0.225488 0.229041 0.228100 0.253548 0.347763 0.319846 0.311972 0.381576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C C C C C -0.242664 -0.101373 -0.145643 0.050921 0.068843 0.299290 -0.075744 -0.083125 -0.021474 -0.002683 0.085194 -0.002793 -0.114038 0.285291 0.00000 -2.14970392e+00 -2.69820744e+00 -3.33578146e-01 2.30667456e+02 1.64810422e+01 1.53046398e+02 -1.05763325e+01 -1.65953817e+00 6.44344739e+01 -5.5306 -2.8773 0.0004 0.0006 0.0011 8.0646 35.8794 50.0872 63.9372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8579 50.0793 63.9302 101.4096 144.9849 170.4098 199.2188 220.3382 245.7200 324.4720 330.2500 381.0314 403.7319 423.3944 438.4305 463.1488 516.3177 538.1297 614.2231 624.1640 656.2322 666.6833 684.9433 701.5777 737.6188 743.8780 796.5931 856.8759 934.8618 938.2353 946.6353 982.6735 989.5458 1001.1812 1009.3765 1022.5320 1046.0078 1077.6063 1086.2640 1138.4245 1171.8557 1187.2548 1288.4428 1312.9630 1321.6064 1382.5196 1431.5282 1472.0390 1479.0069 1510.3319 1517.6222 1568.0024 1586.9588 1592.2928 1608.1465 1629.3640 3072.2218 3122.9652 3135.2725 3150.4242 3163.2870 3174.7181 3473.7948 3557.5700 3676.6641 3712.0642 4.4535 4.4657 4.5607 6.7406 4.7653 2.0332 2.0976 3.0940 4.7700 5.2552 3.4060 6.1980 2.8598 3.6090 1.2410 2.9933 4.5800 1.1584 6.3503 5.2442 4.7908 3.4044 4.6181 1.4945 1.5019 3.9801 2.2777 1.2444 3.3185 1.4113 1.8263 1.3845 6.0408 1.3394 1.6210 2.6386 2.0321 2.2734 1.9557 3.6967 1.0556 1.1281 1.8451 1.5431 2.2104 8.6709 2.3187 2.7059 2.6436 3.3744 3.1152 3.2826 4.0119 2.3340 6.0527 1.6197 1.0889 1.0851 1.0891 1.0938 1.0977 1.0964 1.0502 1.0456 1.0985 1.1048 0.0034 0.0066 0.0110 0.0408 0.0590 0.0348 0.0491 0.0885 0.1697 0.3260 0.2189 0.5302 0.2746 0.3812 0.1405 0.3783 0.7194 0.1976 1.4115 1.2037 1.2156 0.8915 1.2765 0.4334 0.4814 1.2976 0.8516 0.5383 1.7088 0.7320 0.9642 0.7877 3.4851 0.7910 0.9731 1.6255 1.3100 1.5554 1.3597 2.8227 0.8541 0.9369 1.8047 1.5673 2.2747 9.7647 2.7996 3.4546 3.4072 4.5351 4.2274 4.7552 5.9530 3.4865 9.2226 2.5335 6.0554 6.2352 6.3076 6.3961 6.4717 6.5109 7.4665 7.7968 8.7490 8.9693 0.7650 0.5578 1.3163 2.0839 0.3100 1.4026 11.3864 14.1603 13.7264 4.3534 16.3448 4.8787 0.0837 4.2324 394.6928 1.1374 11.5869 52.0943 2.0909 35.6222 7.4153 17.1301 2.1320 97.5369 116.5168 13.3603 26.6832 3.0373 60.6375 23.0097 14.3089 2.6697 0.1421 1.0102 14.3453 28.7265 40.0050 114.0180 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