Gaussian 09 GINC-KIMIK2068 CBGUSER 000274651 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22156.inp" -scrdir="/scratch/" chk=000274651.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274651 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 15 15 16 17 10 11 14 24 14 17 9 10 11 8 10 12 11 13 14 17 18 15 19 16 20 16 22 23 21 1.1987 1.2026 1.3688 0.9997 1.2063 1.1993 1.4631 1.4555 1.4468 1.4245 1.4989 1.3779 1.4978 1.3781 1.5237 1.5618 1.1372 1.4162 1.0914 1.4161 1.0914 1.3894 1.092 1.0919 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 9 9 10 8 8 10 7 7 11 6 6 6 14 14 17 1 1 6 2 2 6 7 7 15 8 8 16 3 3 4 12 12 16 13 13 15 5 5 9 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 24 10 11 11 10 12 12 11 13 13 14 17 18 17 18 18 6 7 7 6 8 8 15 19 19 16 20 20 4 9 9 16 22 22 15 23 23 9 21 21 112.3105 122.2727 124.6126 112.5925 109.3193 121.2069 129.4738 109.2638 121.2255 129.5106 113.2043 109.3715 108.4292 109.252 107.5027 108.9903 123.5877 132.1666 104.2353 123.6502 131.7828 104.5465 117.6766 121.5074 120.8159 117.6697 121.5019 120.8285 120.8646 111.5429 127.5704 121.1154 118.843 120.0416 121.1058 118.8517 120.0426 119.4345 126.0026 114.559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 11 11 6 6 17 17 18 18 6 6 14 14 18 18 7 7 19 19 8 8 20 20 12 12 22 22 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 4 9 14 17 18 14 17 18 1 7 1 7 2 8 2 8 11 13 11 13 1 6 1 6 15 19 15 19 2 6 2 6 16 20 16 20 3 4 3 4 3 4 5 21 5 21 5 21 16 22 16 22 15 23 15 23 13 23 13 23 -0.3596 -178.7735 103.6633 -134.2639 -15.53 -67.426 54.6469 173.3807 6.8739 -174.1684 178.9373 -2.105 -7.6076 173.8681 -179.4525 2.0232 -0.1492 179.9636 179.8736 -0.0136 -179.845 1.3266 0.1298 -178.6987 0.0783 -179.9555 -179.8938 0.0723 -179.4526 -1.1 0.4224 178.775 -0.065 179.9606 -179.927 0.0986 -37.431 144.2868 -159.5706 22.1472 82.2942 -95.988 111.0238 -68.3081 -124.5607 56.1074 -7.3609 173.3072 -0.0649 179.9269 179.9687 -0.0395 0.0782 -179.9227 -179.9472 0.0519 -0.0136 179.9874 179.9946 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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= 6786 NPrTT= 35889 LenC2= 6164 LenP2D= 21035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.43D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00288 0.00699 0.01062 0.01173 0.01535 0.01704 0.01849 0.01992 0.02051 0.02064 0.02086 0.02130 0.02209 0.02233 0.03708 0.04142 0.04385 0.04593 0.04834 0.06017 0.06451 0.14660 0.15273 0.15998 0.16000 0.16001 0.16110 0.17675 0.19238 0.20712 0.21322 0.22000 0.22585 0.23886 0.24467 0.24670 0.25001 0.25046 0.25130 0.25682 0.26891 0.29825 0.30679 0.31228 0.32235 0.33236 0.33740 0.34585 0.34591 0.34645 0.34650 0.36422 0.37099 0.38918 0.40732 0.42403 0.45952 0.47662 0.47814 0.48279 0.49932 0.81675 0.95330 1.03715 1.04027 RFO step: Lambda=-4.40272517D-07. 1 2 3 0.00145253 0.00000241 0.00000000 0.00000279 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.37142 2.36781 2.62104 1.88137 2.36085 2.35044 2.73101 2.69744 2.69950 2.68003 2.82432 2.65070 2.82677 2.65029 2.89519 2.94608 2.10767 2.68191 2.06795 2.68212 2.06799 2.67961 2.06943 2.06949 2.10380 1.91566 2.15393 2.16572 1.96307 1.89502 2.12005 2.26811 1.89743 2.11853 2.26723 2.01074 1.96273 1.85154 1.91794 1.86123 1.84811 2.16827 2.27880 1.83611 2.17194 2.27809 1.83313 2.05141 2.10918 2.12259 2.05194 2.10864 2.12260 2.16323 1.96420 2.15543 2.11193 2.08805 2.08320 2.11250 2.08759 2.08309 2.13774 2.15729 1.98762 -0.04237 3.12599 2.04035 -2.02675 -0.01424 -1.13629 1.07980 3.09231 -0.02731 3.11585 -3.13749 0.00567 0.03317 -3.11514 -3.14009 -0.00520 0.00078 -3.13923 3.14026 0.00025 3.13949 -0.00381 0.00024 3.14013 -0.00019 -3.13967 3.13880 -0.00068 3.13688 0.00256 -0.00648 -3.14079 0.00010 3.13913 -3.13954 -0.00051 -0.28888 2.87934 -2.52748 0.64074 1.76026 -1.35471 0.43728 -2.73832 2.70206 -0.47354 -1.57730 1.53028 -0.00022 -3.14022 3.13924 -0.00076 -0.00050 3.13974 -3.13951 0.00073 0.00058 -3.13967 3.14058 0.00034 -0.00008 0.00023 0.00014 0.00001 -0.00030 0.00003 0.00011 0.00002 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00012 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00004 0.00008 -0.00010 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00010 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 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 -0.00003 0.00006 0.00002 0.00001 -0.00004 -0.00001 0.00010 0.00000 -0.00005 0.00003 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 0.00008 -0.00007 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00018 -0.00016 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00005 0.00005 0.00021 0.00020 -0.00194 -0.00190 -0.00190 -0.00080 -0.00076 -0.00076 0.00057 0.00066 -0.00045 -0.00036 -0.00098 -0.00049 0.00005 0.00053 0.00029 0.00019 0.00016 0.00006 0.00013 0.00003 0.00027 0.00017 -0.00005 0.00001 -0.00022 -0.00016 0.00003 -0.00050 0.00014 -0.00039 -0.00002 -0.00001 -0.00014 -0.00013 0.00115 0.00114 0.00115 0.00114 0.00114 0.00113 0.00319 0.00283 0.00318 0.00282 0.00317 0.00281 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00031 0.00037 0.00006 -0.00034 0.00013 0.00034 -0.00001 -0.00026 0.00022 -0.00008 -0.00003 -0.00011 -0.00008 -0.00010 -0.00069 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00017 -0.00029 0.00031 -0.00036 0.00008 0.00002 -0.00007 0.00005 -0.00012 -0.00002 0.00014 -0.00015 -0.00013 0.00028 0.00003 -0.00009 0.00009 0.00002 0.00005 -0.00007 0.00007 -0.00016 0.00009 0.00005 -0.00007 0.00002 0.00004 -0.00010 0.00006 0.00004 0.00012 -0.00015 0.00000 0.00008 -0.00008 -0.00001 0.00009 -0.00008 0.00045 -0.00058 0.00014 -0.00011 -0.00035 0.00028 0.00007 0.00028 0.00152 0.00131 0.00152 0.00002 0.00026 -0.00108 -0.00084 -0.00025 -0.00062 0.00088 0.00051 -0.00057 -0.00029 -0.00028 0.00000 0.00111 0.00085 0.00079 0.00053 0.00015 -0.00043 0.00050 -0.00008 -0.00034 0.00006 -0.00065 -0.00025 -0.00012 -0.00020 0.00022 0.00014 -0.00275 -0.00299 -0.00248 -0.00271 -0.00255 -0.00278 0.00070 0.00102 0.00042 0.00074 0.00037 0.00070 -0.00017 -0.00028 0.00041 0.00030 0.00010 0.00003 0.00018 0.00011 0.00005 0.00012 0.00016 0.00023 -0.00006 0.00037 0.00039 0.00007 -0.00039 0.00012 0.00044 -0.00002 -0.00031 0.00025 -0.00008 -0.00005 -0.00016 -0.00010 -0.00014 -0.00061 -0.00010 -0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00016 -0.00033 0.00049 -0.00052 0.00008 0.00004 -0.00008 0.00005 -0.00016 -0.00002 0.00018 -0.00018 -0.00015 0.00031 0.00009 -0.00012 0.00009 0.00005 0.00004 -0.00009 0.00001 -0.00015 0.00013 0.00006 -0.00009 0.00003 0.00004 -0.00011 0.00007 0.00000 0.00020 -0.00019 0.00001 0.00009 -0.00009 0.00000 0.00010 -0.00010 0.00044 -0.00063 0.00019 0.00009 -0.00015 -0.00166 -0.00183 -0.00162 0.00072 0.00055 0.00076 0.00059 0.00092 -0.00153 -0.00120 -0.00123 -0.00112 0.00093 0.00104 -0.00027 -0.00010 -0.00012 0.00006 0.00123 0.00087 0.00106 0.00070 0.00010 -0.00042 0.00029 -0.00023 -0.00032 -0.00044 -0.00051 -0.00063 -0.00014 -0.00021 0.00008 0.00001 -0.00160 -0.00185 -0.00133 -0.00157 -0.00141 -0.00165 0.00388 0.00385 0.00359 0.00356 0.00354 0.00351 -0.00016 -0.00025 0.00036 0.00028 0.00007 0.00003 0.00014 0.00010 0.00008 0.00013 0.00017 0.00021 2.37136 2.36818 2.62143 1.88144 2.36046 2.35056 2.73145 2.69743 2.69919 2.68028 2.82423 2.65065 2.82661 2.65019 2.89505 2.94547 2.10757 2.68187 2.06797 2.68209 2.06799 2.67958 2.06943 2.06949 2.10396 1.91532 2.15442 2.16521 1.96315 1.89506 2.11997 2.26815 1.89727 2.11851 2.26740 2.01056 1.96259 1.85184 1.91803 1.86111 1.84819 2.16833 2.27883 1.83602 2.17195 2.27794 1.83326 2.05147 2.10909 2.12263 2.05198 2.10853 2.12267 2.16323 1.96440 2.15523 2.11194 2.08814 2.08311 2.11250 2.08770 2.08299 2.13818 2.15666 1.98781 -0.04228 3.12583 2.03869 -2.02857 -0.01586 -1.13557 1.08035 3.09307 -0.02672 3.11677 -3.13902 0.00447 0.03194 -3.11626 -3.13916 -0.00417 0.00051 -3.13933 3.14014 0.00031 3.14072 -0.00294 0.00131 3.14083 -0.00009 -3.14009 3.13908 -0.00092 3.13656 0.00212 -0.00699 -3.14142 -0.00004 3.13892 -3.13946 -0.00050 -0.29048 2.87749 -2.52881 0.63916 1.75885 -1.35636 0.44117 -2.73447 2.70566 -0.46998 -1.57376 1.53379 -0.00038 -3.14047 3.13960 -0.00048 -0.00043 3.13977 -3.13937 0.00083 0.00066 -3.13954 3.14075 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000047 0.009011 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666260e-07 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 R25 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 15 15 16 17 10 11 14 24 14 17 9 10 11 8 10 12 11 13 14 17 18 15 19 16 20 16 22 23 21 1.2549 1.253 1.387 0.9956 1.2493 1.2438 1.4452 1.4274 1.4285 1.4182 1.4946 1.4027 1.4959 1.4025 1.5321 1.559 1.1153 1.4192 1.0943 1.4193 1.0943 1.418 1.0951 1.0951 1.1133 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 9 9 10 8 8 10 7 7 11 6 6 6 14 14 17 1 1 6 2 2 6 7 7 15 8 8 16 3 3 4 12 12 16 13 13 15 5 5 9 3 6 6 6 7 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 11 11 6 6 17 17 18 18 6 6 14 14 18 18 7 7 19 19 8 8 20 20 12 12 22 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 14 14 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 4 9 14 17 18 14 17 18 1 7 1 7 2 8 2 8 11 13 11 13 1 6 1 6 15 19 15 19 2 6 2 6 16 20 16 20 3 4 3 4 3 4 5 21 5 21 5 21 16 22 16 22 15 23 15 23 13 23 13 -2.4277 179.1058 116.9034 -116.124 -0.8158 -65.1047 61.8679 177.1761 -1.5649 178.525 -179.7652 0.3248 1.9002 -178.4841 -179.9137 -0.2981 0.0446 -179.8648 179.9236 0.0142 179.8793 -0.2186 0.0139 179.916 -0.0106 -179.8896 179.8398 -0.0392 179.7297 0.1467 -0.371 -179.954 0.0058 179.859 -179.8824 -0.0292 -16.5514 164.9741 -144.814 36.7115 100.8553 -77.6191 25.0544 -156.8944 154.8169 -27.1319 -90.3726 87.6786 -0.0126 -179.9215 179.8654 -0.0434 -0.0289 179.8938 -179.8809 0.0418 0.033 -179.8898 179.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630067 0.000000 3.648076 3.728375 0.000000 4.997268 3.942748 2.241220 0.000000 4.515770 4.051530 4.661679 3.687547 0.000000 2.342211 2.338321 2.735791 3.584883 3.313811 0.000000 2.468989 3.562549 4.211359 5.724543 5.395262 2.331992 0.000000 3.561594 2.467799 4.228772 5.462220 5.280849 2.329243 1.424478 0.000000 2.912718 2.954846 2.393092 2.453203 2.391334 1.463071 3.742287 3.750676 0.000000 1.198725 3.555277 3.337276 4.701172 4.311243 1.455523 1.498891 2.385069 2.556023 0.000000 3.549912 1.202577 3.376764 4.139977 4.062251 1.446826 2.383369 1.497822 2.576564 2.414521 0.000000 3.184375 4.830576 5.337646 7.025404 6.649809 3.686500 1.377910 2.441669 5.055299 2.602169 3.694784 0.000000 4.830877 3.180266 5.365104 6.593858 6.463396 3.683160 2.442072 1.378118 5.067817 3.696694 2.601773 2.852841 0.000000 3.843781 3.337200 1.368816 1.206321 3.450527 2.493758 4.563745 4.436250 1.523669 3.515516 3.228533 5.845215 5.645218 0.000000 4.567289 5.221507 6.282850 7.947911 7.634892 4.662652 2.391047 2.774014 6.105790 3.839998 4.253260 1.416218 2.443089 6.817582 0.000000 5.223784 4.563533 6.294207 7.765745 7.556586 4.661411 2.774402 2.391018 6.110874 4.254843 3.839113 2.443326 1.416081 6.734999 1.389416 0.000000 4.154921 2.973011 3.710972 2.858783 1.199316 2.468921 4.704391 4.419810 1.561781 3.718141 3.068368 6.040182 5.593295 2.515943 6.953873 6.769420 0.000000 2.479105 4.031778 2.834773 3.012183 2.525080 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7.709289 7.728813 4.331741 2.502375 7.530755 2.482768 0.000000 4.570846 4.375972 0.999660 2.369762 5.422045 3.704595 5.073776 5.016132 3.287942 4.297370 4.183846 6.135015 6.039251 1.977852 7.003007 6.962311 4.465630 3.709009 6.515290 6.355132 4.591547 7.918176 7.853712 0.000000 0.9191255 0.3120388 0.2980691 -14.06839 -10.05920 -10.04518 -10.04221 -10.00602 -9.98491 -9.95299 -9.95269 -9.94666 -9.94619 -9.94446 -9.94408 -1.05919 -1.03140 -1.02105 -1.01099 -0.97090 -0.90232 -0.82963 -0.76394 -0.72678 -0.70390 -0.63053 -0.61969 -0.60319 -0.57914 -0.54799 -0.53424 -0.49731 -0.48889 -0.47510 -0.45122 -0.44138 -0.43861 -0.42939 -0.42659 -0.42350 -0.40894 -0.40262 -0.39111 -0.38944 -0.38426 -0.37298 -0.36080 -0.35870 -0.35287 -0.34840 -0.29980 -0.28497 -0.27156 -0.27128 -0.26796 -0.25422 -0.24421 -0.21735 -0.12948 -0.09301 -0.08362 -0.06547 -0.02771 0.00373 0.02109 0.07371 0.08055 0.09226 0.09503 0.10167 0.11378 0.11766 0.12385 0.13110 0.14561 0.15686 0.16448 0.17756 0.18715 0.19596 0.20782 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6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85918 0.97724 0.83239 1.29790 1.09912 1.01095 0.39168 0.20628 0.33901 1.13244 0.85920 0.97441 0.83659 1.26019 1.14261 1.00943 0.35354 0.25502 0.34242 1.13230 0.85944 0.95071 0.87357 1.22205 1.24427 1.00039 0.43390 0.48318 0.20505 1.13247 0.85919 0.97815 0.82318 1.07775 1.02940 1.29878 0.22119 0.32169 0.43125 1.13250 0.85915 0.98319 0.83009 0.96943 1.26545 1.15525 0.30585 0.32761 0.28945 1.15928 0.83091 0.82253 0.74886 0.93769 0.98110 1.14188 0.12664 0.10225 0.45678 1.17430 0.81375 0.75196 0.48735 0.92132 0.91014 0.79944 -0.04427 -0.20433 0.20484 1.17429 0.81376 0.75174 0.48534 0.90851 0.92439 0.79985 -0.03582 -0.21764 0.20666 1.17430 0.81404 0.73316 0.63145 0.77516 0.96302 0.88983 0.00504 0.17112 0.06230 1.17450 0.81384 0.79590 0.20430 0.90307 0.86289 0.74190 0.15757 0.08661 0.14528 1.17450 0.81380 0.79449 0.21089 0.92285 0.84102 0.74692 0.11177 0.10268 0.14505 1.17436 0.81399 0.75545 0.55546 0.92053 0.95589 0.74879 0.03941 0.18786 0.20845 1.17436 0.81400 0.75526 0.55404 0.91963 0.95650 0.74910 0.04645 0.18094 0.20941 1.17458 0.81395 0.81048 0.19983 0.84150 0.77080 0.85778 0.11456 0.15728 0.09732 1.17441 0.81412 0.75980 0.51450 0.94392 0.91700 0.75056 0.13199 -0.01879 0.22348 1.17441 0.81413 0.75970 0.51432 0.93445 0.92696 0.75044 0.08935 0.02723 0.22019 1.17462 0.81391 0.80375 0.45975 0.69227 0.97366 0.82495 0.12618 0.11911 0.08745 0.48563 0.20711 0.51222 0.21596 0.51231 0.21618 0.50944 0.25340 0.51547 0.24026 0.51548 0.24027 0.46568 0.14415 5.9088 -1.1699 -2.6297 6.5725 -90.2523 -101.8404 -95.6913 -1.9661 8.1934 -0.8137 5.6757 -5.9124 0.2367 -1.9661 8.1934 -0.8137 135.5575 -20.1456 -56.6658 17.4171 1.1155 -29.0528 -11.6862 -13.9342 -3.9388 3.4077 -3443.6572 -872.1598 -567.1875 -15.9472 33.3514 5.6348 38.3919 151.4940 36.2675 -654.1991 -758.2359 -246.8845 -52.5474 9.9717 45.7819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701199 0.000000 4.137835 3.233161 0.000000 5.056636 4.123498 2.328010 0.000000 4.224319 3.363539 4.671444 4.124562 0.000000 2.372281 2.373886 2.705152 3.670869 2.840544 0.000000 2.499573 3.593825 4.396009 5.908468 4.527882 2.321652 0.000000 3.593074 2.498670 4.161155 5.684841 4.302394 2.320903 1.418209 0.000000 2.934188 2.951909 2.429020 2.453706 2.461768 1.445191 3.721942 3.724875 0.000000 1.254900 3.568092 3.614443 4.793999 3.731533 1.427425 1.494564 2.365489 2.529420 0.000000 3.568959 1.252989 3.115025 4.318300 3.256515 1.428514 2.368600 1.495864 2.538364 2.374290 0.000000 3.213709 4.885762 5.629703 7.247424 5.753204 3.699545 1.402688 2.460873 5.058989 2.625587 3.707794 0.000000 4.884809 3.212073 5.255067 6.875064 5.390423 3.698693 2.459636 1.402473 5.063711 3.704311 2.626040 2.880833 0.000000 4.015745 3.250615 1.386995 1.249308 3.669454 2.514310 4.686670 4.503580 1.532068 3.626511 3.215668 6.018480 5.727964 0.000000 4.601052 5.275506 6.476347 8.216017 6.602944 4.677750 2.412958 2.799626 6.108729 3.858950 4.274988 1.419203 2.469921 6.980820 0.000000 5.275320 4.599762 6.319410 8.056811 6.450177 4.677190 2.798265 2.413258 6.110441 4.272067 3.860200 2.469427 1.419315 6.859313 1.417990 0.000000 4.023257 3.188913 3.686404 2.891197 1.243800 2.498057 4.631915 4.429678 1.558999 3.605222 3.152954 5.959712 5.639088 2.530400 6.904618 6.770494 0.000000 2.428596 4.011778 2.996339 2.864672 2.945998 2.055660 3.974752 4.343268 1.115333 2.543094 3.407040 5.166163 5.737582 2.137727 6.380786 6.616532 2.150932 0.000000 3.076698 5.770396 6.123163 7.662994 6.234206 4.237949 2.176963 3.454168 5.460121 2.930803 4.543100 1.094313 3.975101 6.461034 2.199987 3.468017 6.414848 5.343520 0.000000 5.769146 3.074153 5.506568 7.033754 5.635051 4.236953 3.453069 2.176460 5.468156 4.539510 2.930028 3.975122 1.094332 5.978700 3.468410 2.200107 5.882999 6.286574 5.069357 0.000000 4.926802 3.837777 3.945797 2.469614 2.078257 3.447283 5.678084 5.416806 2.252831 4.603101 4.043085 7.024890 6.592898 2.628158 7.968173 7.784102 1.113285 2.730947 7.468564 6.740317 0.000000 5.367999 6.365428 7.477900 9.254288 7.599066 5.715725 3.410093 3.894576 7.131109 4.784390 5.368897 2.179546 3.453928 8.013879 1.095096 2.175447 7.937131 7.326214 2.534459 4.365215 9.011653 0.000000 6.365367 5.365939 7.238284 9.005085 7.364865 5.714987 3.893254 3.410121 7.133755 5.365963 4.784998 3.453529 2.179391 7.827459 2.175402 1.095128 7.731450 7.684960 4.364975 2.534173 8.724411 2.491696 0.000000 5.065741 3.893475 0.995580 2.423556 5.469979 3.690991 5.323328 5.017364 3.297217 4.594025 3.976202 6.515708 6.002786 1.961780 7.299388 7.079546 4.413101 3.820467 7.009700 6.151632 4.470037 8.283421 7.941247 0.000000 0.9134660 0.3177016 0.3044611 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= 180 180 180 180 180 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 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= 6786 NPrTT= 35889 LenC2= 6167 LenP2D= 21008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -852.826565148724 -852.458799260694 0.367765888030 -853.105139433992 -0.646340173297 -853.171376418467 -0.066236984475 -853.191337878417 -0.019961459951 -853.202842812854 -0.011504934437 -853.204346433095 -0.001503620240 -853.204386669741 -0.000040236647 -853.204398645743 -0.000011976002 -853.204401055888 -0.000002410145 -853.204415580734 -0.000014524845 -853.204415493149 0.000000087585 -853.204415770642 -0.000000277493 -853.204415825743 -0.000000055102 -853.204415840735 -0.000000014992 -853.204415841336 -0.000000000601 -853.204415841372 -0.000000000036 -853.204415841411 -0.000000000039 -853.204415841 18 8.502973429568e+02 -4.320836880928e+03 1.455199066209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32469556e+00 -4.60268327e-01 -1.03460940e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016590767 0.076074131 -0.014813893 -0.033263713 -0.070373708 0.014357517 0.022070922 0.004972419 -0.019761445 -0.063280108 -0.026850515 0.009226330 -0.031795555 0.039161841 0.058259861 0.007888764 0.003301009 -0.005345064 -0.017150538 -0.008205981 0.002742773 -0.014491645 0.013313340 -0.002062829 0.000343426 0.006520808 0.004291389 0.011012258 -0.079918551 0.017716234 0.028801876 0.075541229 -0.015337947 0.012838293 0.009325768 -0.002899260 0.009844024 -0.012469356 0.001744548 0.041931047 0.017614042 -0.003265599 0.007135857 0.016486628 -0.003841638 0.002777217 -0.017817419 0.003322847 0.025296892 -0.023552870 -0.054627779 0.005281685 -0.016420504 0.002122096 -0.000536400 0.002104529 -0.000385035 -0.001016686 -0.001957787 0.000486785 -0.001356186 -0.007493562 0.002164348 0.002342783 -0.000027091 -0.000191590 0.002271791 -0.000638468 -0.000051120 -0.000355238 0.001310068 0.006148468 0.079918551 0.025437309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.227710079577 -853.227829396919 -0.000119317343 -853.227822885896 0.000006511023 -853.227831654403 -0.000008768507 -853.227845045373 -0.000013390970 -853.227844358262 0.000000687111 -853.227845332182 -0.000000973921 -853.227845337344 -0.000000005162 -853.227845391911 -0.000000054566 -853.227845394580 -0.000000002669 -853.227845394715 -0.000000000135 -853.227845394690 0.000000000025 -853.227845395 12 8.494456788104e+02 -4.316958147966e+03 1.453889632708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V -18.838295 -18.796241 -18.794410 -18.785804 -18.783090 -14.074911 -10.068781 -10.042434 -10.040570 -10.016530 -9.996419 -9.952558 -9.951853 -9.946823 -9.946347 -9.945078 -9.944785 -1.047179 -1.004696 -0.989860 -0.984036 -0.967175 -0.905948 -0.823592 -0.767047 -0.719109 -0.706282 -0.634195 -0.618652 -0.611494 -0.578534 -0.554961 -0.524636 -0.497013 -0.490720 -0.470048 -0.449381 -0.445642 -0.435535 -0.426774 -0.420964 -0.419743 -0.403245 -0.398814 -0.390385 -0.384561 -0.370467 -0.363192 -0.356855 -0.352483 -0.349157 -0.342723 -0.301577 -0.278355 -0.267159 -0.265014 -0.260183 -0.254886 -0.239446 -0.229722 -0.133409 -0.101562 -0.088064 -0.076686 -0.030561 -0.000433 0.016584 0.074780 0.080509 0.089405 0.089814 0.099127 0.110591 0.113045 0.120993 0.122418 0.141798 0.145312 0.151909 0.179126 0.182039 0.205396 0.213697 0.224220 0.228010 0.236080 0.242709 0.250503 0.253320 0.261078 0.273436 0.277917 0.286753 0.294284 0.301088 0.309431 0.318887 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2.670023 2.848019 2.244745 1.548229 1.569018 1.671897 1.759460 1.954801 1.748017 1.718436 1.521851 1.608017 1.503506 1.542084 1.528740 1.437153 1.651854 1.665229 1.985049 1.587798 1.273699 1.674230 1.960717 2.056484 2.360423 2.073256 1.915236 2.036934 1.544851 1.448035 1.688415 1.506123 2.415284 2.290775 1.722393 1.259431 2.226428 2.097349 2.452688 2.254760 1.931309 2.049625 1.578671 2.354160 1.742917 2.165096 1.635484 1.756988 1.547282 1.694157 1.904362 1.443636 1.527548 1.340789 1.282711 2.475991 2.323901 1.638926 1.373794 1.533481 1.867032 1.872518 1.656844 1.640801 1.955633 1.629129 1.460722 1.960679 1.679030 2.040032 1.762608 1.359977 1.578123 1.657403 1.722149 1.765139 2.248094 1.895000 2.124163 1.477762 1.620534 1.471946 1.815805 1.838354 2.057424 1.608280 1.567227 2.069480 2.451065 2.223185 2.139168 1.619474 2.112101 2.498153 2.567968 2.891381 2.406797 1.777517 3.129010 2.242074 2.497831 2.558153 2.388818 3.031251 2.406334 2.167110 2.576819 2.381516 2.540691 2.848373 2.492360 2.652551 2.472097 2.720279 2.567051 2.542410 2.639627 2.657047 2.738288 2.793787 2.601985 2.840912 2.895498 2.863002 2.817308 2.786238 2.901859 3.140065 2.916922 2.898663 2.883370 2.791999 2.749023 2.956746 2.773619 2.766327 2.820985 2.957464 2.718699 3.052286 2.876661 4.126921 4.755741 5.082713 5.101856 5.184944 5.233948 57.411725 57.404655 57.397916 57.406284 57.408649 57.403053 57.398153 57.392375 57.398976 57.393791 57.385524 80.075096 105.854593 105.844887 105.842084 105.842602 105.841485 8.494456788104D+02 PT3784.800S Fri Mar 9 20:26:22 2018 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 O O O O N C C C C C C C C C C C H H H H H H H -0.146212 -0.165854 -0.404855 -0.173042 -0.117973 -0.307928 0.185481 0.188932 -0.219426 0.114136 0.136049 -0.360199 -0.359692 0.161936 -0.210984 -0.211174 -0.075641 0.307263 0.271814 0.271510 0.237164 0.244274 0.244247 0.390174 0.00000 -14.07491 -10.06878 -10.04243 -10.04057 -10.01653 -9.99642 -9.95256 -9.95185 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97947 0.85761 1.29854 1.06341 1.00433 0.41778 0.22807 0.36096 1.13255 0.85910 0.97992 0.85868 1.26121 1.10707 0.99806 0.37023 0.26153 0.35617 1.13236 0.85936 0.95616 0.88364 1.19640 1.21381 1.03667 0.41415 0.44667 0.25382 1.13256 0.85913 0.97917 0.85300 1.04943 1.06369 1.25811 0.21117 0.37885 0.43894 1.13259 0.85907 0.98591 0.85682 1.25604 0.95945 1.13676 0.36381 0.34384 0.25874 1.15920 0.83095 0.82154 0.72680 0.95174 0.98261 1.15532 0.11043 0.08063 0.44385 1.17430 0.81378 0.75072 0.49973 0.91507 0.91373 0.79567 -0.04718 -0.21756 0.21950 1.17431 0.81378 0.75099 0.50196 0.90648 0.92447 0.79275 -0.04820 -0.23857 0.21993 1.17425 0.81407 0.73405 0.61357 0.78321 0.96784 0.89561 -0.01516 0.15289 0.05501 1.17455 0.81387 0.79551 0.21893 0.90058 0.85284 0.73175 0.17136 0.07815 0.15815 1.17454 0.81383 0.79359 0.23938 0.91518 0.83696 0.73393 0.10552 0.09594 0.14939 1.17439 0.81402 0.75601 0.56089 0.91154 0.95844 0.73814 0.04252 0.18222 0.21248 1.17439 0.81402 0.75590 0.56040 0.91248 0.95762 0.73822 0.04744 0.17900 0.21157 1.17465 0.81400 0.80949 0.22580 0.85394 0.75018 0.82646 0.07997 0.16191 0.11539 1.17444 0.81415 0.75979 0.52567 0.94188 0.91177 0.74069 0.12568 -0.01855 0.23355 1.17444 0.81415 0.75994 0.52558 0.93381 0.92023 0.73971 0.08716 0.01971 0.23353 1.17470 0.81395 0.80533 0.47325 0.94420 0.65970 0.85001 0.12678 0.14948 0.06582 0.49052 0.19831 0.51058 0.21863 0.51048 0.21825 0.50398 0.26698 0.51390 0.24470 0.51390 0.24476 0.46891 0.13756 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 O O O O N C C C C C C C C C C C H H H H H H H -0.201833 -0.184533 -0.393045 -0.224045 -0.153032 -0.263057 0.182226 0.202088 -0.175329 0.104297 0.141758 -0.350658 -0.351046 0.188203 -0.209057 -0.208264 -0.063221 0.311170 0.270792 0.271270 0.229048 0.241398 0.241339 0.393531 0.00000 1.50536595e+00 -1.35352695e-01 -1.06903543e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8263 -0.3440 -2.7172 4.7055 -80.0935 -101.6051 -98.7408 -3.4191 4.3059 3.4652 13.3863 -8.1253 -5.2610 -3.4191 4.3059 3.4652 92.7128 -12.8901 -58.0991 7.2950 6.5757 3.1781 -27.7080 -8.9847 -4.7964 -11.1085 -3291.7420 -899.4117 -615.6278 -55.2427 -127.4346 -40.5002 17.5406 66.1924 43.1066 -625.1122 -690.6680 -231.1588 0.7128 -4.0021 21.3316 0 -853.2278454 9.147E-9 9.349E-5 9.9523555,-6.0409544,-3.9114011,-2.5420331,3.2012944,2.5762567 C01 [X(C11H7N1O5)] 1.505366 -0.1353527 -1.0690354 @ 0.000030848 -0.000078132 -0.000002747 -0.000073198 -0.000217966 0.000019862 0.000130693 -0.000022035 -0.000099700 0.000297197 0.000050586 0.000043283 -0.000064060 -0.000023194 0.000072749 0.000155934 0.000028396 0.000073887 -0.000010143 0.000102461 -0.000011558 -0.000009472 -0.000167173 0.000008578 -0.000203760 -0.000094030 0.000064997 -0.000005544 0.000087882 -0.000024058 0.000044787 0.000240759 -0.000074141 -0.000020221 -0.000024833 0.000034346 -0.000016774 0.000049786 -0.000006475 -0.000362595 0.000002111 0.000067432 0.000010484 0.000003963 -0.000002020 0.000013465 0.000002788 -0.000006642 0.000205351 0.000130424 -0.000173237 -0.000035968 -0.000029113 -0.000001092 -0.000007533 0.000010077 -0.000015796 -0.000006513 -0.000000483 0.000004332 -0.000058091 -0.000051220 0.000028935 0.000002220 -0.000002574 -0.000004350 0.000007322 0.000011577 0.000000093 -0.000024430 -0.000010056 0.000003318 226.12139999999988 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000274651 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H7NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27507.inp" -scrdir="/scratch/" chk=000274651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274651 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000358 0.000094 0.017700 0.003362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.3950328517 184 436 184 60 60 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 0 226.12139999999988 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701199 0.000000 4.137835 3.233161 0.000000 5.056635 4.123498 2.328010 0.000000 4.224320 3.363539 4.671445 4.124562 0.000000 2.372281 2.373885 2.705151 3.670868 2.840544 0.000000 2.499574 3.593824 4.396008 5.908468 4.527882 2.321652 0.000000 3.593074 2.498669 4.161155 5.684840 4.302395 2.320903 1.418209 0.000000 2.934189 2.951908 2.429020 2.453705 2.461768 1.445190 3.721942 3.724875 0.000000 1.254900 3.568092 3.614443 4.793999 3.731533 1.427426 1.494564 2.365489 2.529420 0.000000 3.568958 1.252988 3.115025 4.318299 3.256514 1.428513 2.368600 1.495864 2.538363 2.374290 0.000000 3.213709 4.885761 5.629702 7.247424 5.753204 3.699545 1.402687 2.460873 5.058989 2.625587 3.707794 0.000000 4.884810 3.212073 5.255067 6.875063 5.390423 3.698693 2.459636 1.402473 5.063712 3.704311 2.626041 2.880833 0.000000 4.015744 3.250615 1.386996 1.249307 3.669454 2.514309 4.686670 4.503580 1.532068 3.626511 3.215668 6.018480 5.727963 0.000000 4.601052 5.275506 6.476347 8.216017 6.602944 4.677751 2.412958 2.799626 6.108729 3.858950 4.274989 1.419203 2.469922 6.980820 0.000000 5.275320 4.599761 6.319410 8.056810 6.450176 4.677190 2.798264 2.413258 6.110441 4.272067 3.860200 2.469427 1.419315 6.859312 1.417991 0.000000 4.023257 3.188913 3.686404 2.891196 1.243800 2.498057 4.631915 4.429677 1.558998 3.605221 3.152953 5.959711 5.639088 2.530399 6.904618 6.770494 0.000000 2.428596 4.011778 2.996339 2.864672 2.945998 2.055660 3.974752 4.343268 1.115333 2.543094 3.407040 5.166163 5.737583 2.137727 6.380786 6.616532 2.150932 0.000000 3.076698 5.770395 6.123162 7.662994 6.234206 4.237950 2.176963 3.454167 5.460121 2.930803 4.543100 1.094313 3.975101 6.461034 2.199986 3.468017 6.414847 5.343519 0.000000 5.769146 3.074153 5.506568 7.033754 5.635052 4.236954 3.453069 2.176461 5.468156 4.539510 2.930029 3.975123 1.094333 5.978700 3.468411 2.200107 5.882999 6.286574 5.069357 0.000000 4.926801 3.837777 3.945797 2.469614 2.078257 3.447282 5.678084 5.416805 2.252830 4.603100 4.043084 7.024889 6.592898 2.628158 7.968173 7.784101 1.113285 2.730947 7.468564 6.740317 0.000000 5.367999 6.365428 7.477900 9.254288 7.599066 5.715726 3.410093 3.894576 7.131109 4.784391 5.368897 2.179546 3.453928 8.013880 1.095096 2.175447 7.937131 7.326214 2.534460 4.365216 9.011653 0.000000 6.365366 5.365938 7.238283 9.005084 7.364865 5.714987 3.893253 3.410120 7.133755 5.365963 4.784999 3.453529 2.179391 7.827459 2.175402 1.095127 7.731449 7.684960 4.364974 2.534173 8.724410 2.491696 0.000000 5.065741 3.893476 0.995581 2.423556 5.469979 3.690990 5.323328 5.017365 3.297217 4.594026 3.976202 6.515708 6.002787 1.961780 7.299389 7.079546 4.413101 3.820467 7.009700 6.151632 4.470036 8.283422 7.941248 0.000000 C11H7NO5 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 0 226.12139999999988 AuxInfo=1/0/N:15,16,12,13,17,7,8,9,10,11,14,6,5,1,2,3,4/E:(1,2)(3,4)(6,7)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1,17.1/rA:24O1O1OO1O1NC3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s6;s1s6s7;s2s6s8;s7;s8;s3s4s9;s12;s13s15;s5s9;s9;s12;s13;s17;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9134661 0.3177016 0.3044611 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= 6786 NPrTT= 35889 LenC2= 6167 LenP2D= 21008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -852.840699686341 -852.353127169197 0.487572517145 -852.884109860024 -0.530982690827 -853.210698129248 -0.326588269225 -853.212381991343 -0.001683862095 -853.226727625408 -0.014345634065 -853.227719550367 -0.000991924958 -853.227772122033 -0.000052571666 -853.227799717588 -0.000027595555 -853.227805450466 -0.000005732878 -853.227836483677 -0.000031033211 -853.227835791709 0.000000691969 -853.227836753200 -0.000000961491 -853.227836765023 -0.000000011823 -853.227836816476 -0.000000051453 -853.227836818766 -0.000000002290 -853.227836818920 -0.000000000154 -853.227836818924 -0.000000000004 -853.227836818919 0.000000000005 -853.227836819 19 8.494457397379e+02 -4.316958314967e+03 1.453889705559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 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= 9.92D-15 1.33D-09 XBig12= 4.24D+02 1.30D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 2.10D+02 3.94D+00. 72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 7.12D-01 9.78D-02. 72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 7.75D-04 4.04D-03. 69 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 1.78D-07 3.49D-05. 19 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 1.70D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 3.61D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.634 0.864 135.257 -4.069 -2.545 87.321 360.144 11.683 351.264 -9.537 -16.434 149.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.400S Fri Mar 9 20:32:06 2018 -18.83829 -18.79624 -18.79441 -18.78580 -18.78309 -14.07491 -10.06878 -10.04243 -10.04057 -10.01653 -9.99642 -9.95256 -9.95186 -9.94682 -9.94635 -9.94508 -9.94478 -1.04718 -1.00470 -0.98986 -0.98404 -0.96717 -0.90595 -0.82359 -0.76705 -0.71911 -0.70628 -0.63419 -0.61865 -0.61149 -0.57853 -0.55496 -0.52463 -0.49701 -0.49072 -0.47005 -0.44938 -0.44564 -0.43553 -0.42677 -0.42096 -0.41974 -0.40324 -0.39881 -0.39038 -0.38456 -0.37047 -0.36319 -0.35686 -0.35248 -0.34916 -0.34272 -0.30158 -0.27835 -0.26716 -0.26502 -0.26018 -0.25489 -0.23944 -0.22972 -0.13341 -0.10156 -0.08807 -0.07668 -0.03056 -0.00043 0.01658 0.07478 0.08051 0.08940 0.08981 0.09913 0.11059 0.11304 0.12099 0.12242 0.14180 0.14532 0.15191 0.17912 0.18204 0.20539 0.21370 0.22424 0.22801 0.23608 0.24274 0.25050 0.25333 0.26108 0.27344 0.27792 0.28674 0.29429 0.30109 0.30943 0.31889 0.32905 0.33716 0.34285 0.34593 0.35370 0.36595 0.38263 0.38682 0.39344 0.40291 0.41830 0.42020 0.42773 0.43195 0.44104 0.45315 0.46076 0.47110 0.49209 0.50562 0.51080 0.52285 0.52950 0.57535 0.58043 0.59005 0.59291 0.60781 0.62229 0.64605 0.65801 0.68097 0.68989 0.71441 0.72504 0.74000 0.75643 0.76749 0.77499 0.79779 0.80751 0.82024 0.85038 0.85634 0.86610 0.88909 0.89573 0.90952 0.91976 0.96493 0.98439 0.98890 1.00733 1.02332 1.07229 1.09106 1.12538 1.13149 1.15031 1.15630 1.18367 1.25221 1.30149 1.43017 1.46901 1.56626 1.63391 1.68623 1.69050 1.72255 22.22774 22.35113 22.44159 22.45674 22.53852 22.54935 22.56046 22.57011 22.65603 22.66093 22.75869 31.49247 41.42434 41.48952 41.51211 41.52103 41.54232 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 O O O O N C C C C C C C C C C C H H H H H H H -0.201860 -0.184535 -0.393047 -0.224046 -0.153021 -0.263052 0.182227 0.202101 -0.175370 0.104375 0.141771 -0.350699 -0.351058 0.188221 -0.209035 -0.208283 -0.063233 0.311172 0.270795 0.271270 0.229050 0.241385 0.241352 0.393520 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 15 16 17 O O O O O N C C C C C C C C C C C -0.201860 -0.184535 0.000473 -0.224046 -0.153021 -0.263052 0.182227 0.202101 0.135802 0.104375 0.141771 -0.079904 -0.079788 0.188221 0.032350 0.033069 0.165817 0.00000 1.45408115e+00 -1.24141882e-01 -1.13911378e+00 1.93634449e+02 8.63538529e-01 1.35257047e+02 -4.06892500e+00 -2.54451938e+00 8.73214242e+01 -5.2190 -4.2137 0.0007 0.0008 0.0010 4.1308 39.3359 49.9258 62.7385 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 39.3333 49.9086 62.7318 93.8121 127.7804 128.0654 145.3471 161.0359 187.1704 239.5363 298.8837 331.0152 345.2041 372.3689 417.7843 455.7784 463.7408 522.4090 535.6606 582.4679 605.5765 628.7827 658.7678 674.1193 687.1630 716.5366 720.6769 789.5019 797.8361 835.0342 859.4391 908.2884 918.1551 971.8682 976.1168 1008.0914 1008.3673 1036.3750 1073.2563 1077.4351 1100.3878 1171.5371 1173.5232 1205.9058 1216.8859 1285.2037 1298.2335 1314.3171 1352.2026 1376.2121 1417.4651 1454.3174 1455.0699 1613.3331 1619.7694 1635.9468 1645.3653 1661.2082 1686.2328 2937.7617 2965.7146 3142.1316 3155.3349 3166.6803 3176.5627 3519.4633 8.2448 9.5378 7.9591 8.5760 4.3465 5.4674 5.1441 7.8277 6.9437 6.9642 9.1074 6.9894 7.9483 7.1002 3.4576 4.8527 4.1077 7.1836 7.2755 3.4143 2.1634 3.5889 4.8271 3.8427 6.7673 3.6634 3.1796 5.1114 1.7230 3.8599 5.5885 1.4078 4.9794 2.8932 1.4138 1.3557 2.4956 2.4604 2.6528 2.2020 5.3863 1.2459 1.7458 1.3672 3.6362 1.4858 1.5119 2.3373 1.7350 3.0899 5.9430 2.8501 2.4789 7.6106 7.6988 12.4851 10.1284 9.5663 11.8773 1.0786 1.0903 1.0866 1.0907 1.0957 1.1005 1.0643 0.0075 0.0140 0.0185 0.0445 0.0418 0.0528 0.0640 0.1196 0.1433 0.2354 0.4793 0.4512 0.5581 0.5801 0.3556 0.5939 0.5205 1.1551 1.2300 0.6825 0.4674 0.8360 1.2342 1.0289 1.8827 1.1082 0.9730 1.8771 0.6462 1.5857 2.4321 0.6843 2.4732 1.6101 0.7937 0.8118 1.4951 1.5570 1.8004 1.5061 3.8427 1.0075 1.4166 1.1714 3.1724 1.4459 1.5013 2.3789 1.8691 3.4480 7.0352 3.5517 3.0923 11.6713 11.9008 19.6870 16.1554 15.5540 19.8977 5.4848 5.6498 6.3206 6.3981 6.4739 6.5425 7.7670 0.9301 2.0404 1.2925 2.1481 8.9646 6.0289 1.9569 2.9733 1.2811 0.5296 11.4621 5.4103 7.6259 1.5405 4.6345 0.0941 28.8794 11.7566 26.1488 38.6240 73.9769 52.6004 0.1656 24.3820 0.6421 35.9156 89.6273 0.0935 27.4491 19.3179 17.5518 0.0263 16.8353 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