Gaussian 09 GINC-KIMIK2032 CBGUSER 000256831 EM64L-G09RevD.01 23-Feb-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 200.11059999999992 0 1 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22753.inp" -scrdir="/scratch/" chk=000256831.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256831 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 11 13 13 14 14 14 12 15 25 15 8 9 16 7 9 21 9 12 13 10 11 12 17 18 19 20 14 15 22 23 24 1.2069 1.3763 0.998 1.2043 1.4165 1.418 1.0233 1.3611 1.4389 1.0375 1.3138 1.4484 1.3044 1.357 1.4887 1.4714 1.0888 1.1019 1.1032 1.1017 1.4885 1.5029 1.1008 1.1048 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 9 7 7 9 9 5 4 4 10 4 4 5 8 8 12 8 8 8 18 18 19 1 1 6 7 7 14 13 13 13 22 22 23 2 2 3 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 25 9 16 16 9 21 21 12 13 10 11 11 5 6 6 12 17 17 18 19 20 19 20 20 6 10 10 14 15 15 22 23 24 23 24 24 3 13 13 112.229 117.5855 121.3709 121.0337 116.1306 121.9723 114.6952 120.6198 121.7879 119.6591 115.2899 125.0507 118.2076 124.4107 117.2501 122.7603 122.0181 115.2214 112.2064 111.6506 112.3151 106.3736 107.5296 106.383 119.1629 125.8984 114.9366 129.431 113.4085 117.1548 112.4308 111.9563 111.3767 105.8771 107.7941 107.0707 120.4411 109.2805 130.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 9 9 16 16 8 8 16 16 9 21 7 7 21 21 12 12 9 9 5 5 4 4 11 11 4 4 4 10 10 10 8 8 17 17 7 7 7 15 15 15 7 7 14 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 8 8 8 8 9 9 9 9 7 7 9 9 9 9 9 9 12 12 13 13 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 3 13 10 11 10 11 5 6 5 6 13 13 4 6 4 6 4 5 1 10 14 15 12 17 12 17 18 19 20 18 19 20 1 6 1 6 22 23 24 22 23 24 2 3 2 3 -1.1386 179.861 0.5555 -179.6268 179.4215 -0.7609 -174.9985 0.7062 6.1315 -178.1638 -168.4351 -19.7004 -29.3592 154.6262 179.6263 3.6118 -1.9183 173.8241 -178.7196 1.7774 4.3226 -174.7717 -0.5508 179.5893 179.6506 -0.2093 -61.2841 179.3989 59.9955 118.5223 -0.7946 -120.198 179.9632 -0.5726 -0.1682 179.296 43.741 162.7881 -77.3645 -137.1931 -18.146 101.7014 -136.9321 44.1974 43.854 -135.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5382 LenP2D= 17968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.25D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00484 0.00915 0.01189 0.01223 0.01283 0.01341 0.01567 0.01629 0.01705 0.01841 0.01999 0.02010 0.02055 0.02238 0.05625 0.05808 0.06378 0.07247 0.07292 0.07333 0.07391 0.14687 0.15672 0.15971 0.16002 0.16006 0.16009 0.16024 0.16035 0.16144 0.16400 0.21831 0.22507 0.23324 0.23678 0.24471 0.24993 0.25014 0.25130 0.25445 0.25843 0.26651 0.29491 0.32662 0.33170 0.33326 0.33472 0.33499 0.33524 0.33604 0.33659 0.33938 0.34181 0.34953 0.36443 0.41083 0.41866 0.42062 0.43600 0.44325 0.48100 0.49043 0.51848 0.54444 0.60803 0.68814 0.81725 1.02103 RFO step: Lambda=-1.87471414D-07. 1 2 3 0.00126260 0.00000149 0.00000000 0.00000143 0.00000022 0.00000022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.38821 2.66402 1.87965 2.36735 2.65129 2.61587 1.94202 2.56753 2.66468 1.94399 2.48745 2.72644 2.50500 2.60442 2.84835 2.79759 2.06388 2.09083 2.07950 2.09079 2.85738 2.81620 2.09519 2.07382 2.09520 1.89318 2.07656 2.15682 2.04981 2.06666 2.19164 2.02488 2.06448 2.09265 2.06010 2.02989 2.19319 2.01126 2.20713 2.06480 2.13312 2.10157 2.04849 1.94120 1.92566 1.94154 1.88799 1.87736 1.88807 2.10712 2.15109 2.02498 2.16967 1.97890 2.13461 1.94013 1.92851 1.94034 1.88692 1.87910 1.88676 2.12566 1.93595 2.22158 -0.00012 3.14141 -0.00045 3.14023 3.14106 -0.00144 3.14135 0.00006 -0.00017 -3.14145 -3.13930 0.00065 -0.00227 3.13904 3.14081 -0.00107 0.00085 -3.14043 3.14045 -0.00128 0.00061 -3.14119 -0.00007 3.14105 -3.14067 0.00045 -1.04979 3.13817 1.04263 2.09082 -0.00441 -2.09995 -3.14080 0.00093 0.00126 -3.14020 1.03999 3.13506 -1.05312 -2.10139 -0.00631 2.08869 3.14126 -0.00039 -0.00052 3.14101 0.00012 -0.00012 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00004 0.00005 -0.00009 -0.00020 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00013 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00006 0.00002 0.00005 -0.00002 0.00003 0.00002 -0.00002 -0.00004 0.00005 0.00006 -0.00013 -0.00004 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00002 -0.00012 0.00004 0.00008 -0.00006 -0.00018 -0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 0.00007 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00003 -0.00013 0.00002 0.00006 -0.00018 0.00003 0.00015 -0.00020 -0.00005 0.00014 0.00005 0.00015 0.00006 -0.00002 -0.00015 -0.00003 -0.00016 -0.00002 0.00038 0.00017 0.00028 -0.00019 -0.00007 0.00002 -0.00011 -0.00035 0.00011 -0.00002 -0.00002 -0.00001 0.00005 0.00009 0.00014 0.00009 0.00009 0.00009 -0.00001 0.00000 0.00000 0.00035 -0.00012 0.00030 -0.00017 0.00198 0.00182 0.00192 0.00198 0.00183 0.00192 -0.00024 -0.00008 -0.00024 -0.00008 0.00010 -0.00022 -0.00004 -0.00004 0.00013 0.00005 -0.00004 0.00001 0.00006 0.00001 0.00006 -0.00020 -0.00025 -0.00004 -0.00010 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00012 0.00014 0.00000 0.00004 -0.00004 0.00000 -0.00002 -0.00010 0.00012 0.00017 -0.00019 0.00002 0.00016 -0.00018 0.00005 -0.00006 0.00001 0.00020 -0.00016 -0.00004 -0.00005 0.00014 -0.00009 0.00007 0.00003 0.00008 -0.00011 -0.00001 -0.00008 0.00010 -0.00012 0.00002 0.00010 -0.00002 -0.00009 -0.00006 0.00002 0.00014 0.00001 0.00001 -0.00013 0.00011 0.00006 -0.00017 -0.00012 -0.00007 -0.00033 0.00008 -0.00033 0.00008 0.00065 0.00035 0.00065 0.00034 -0.00020 -0.00013 0.00038 0.00066 0.00032 0.00059 -0.00016 -0.00047 0.00034 -0.00002 0.00031 -0.00018 0.00017 0.00034 -0.00028 -0.00011 -0.00025 -0.00018 -0.00016 0.00020 0.00027 0.00029 -0.00036 0.00001 -0.00052 -0.00015 0.00062 0.00060 0.00055 0.00115 0.00113 0.00108 0.00005 0.00010 -0.00042 -0.00038 0.00021 -0.00028 -0.00002 0.00001 0.00011 0.00008 -0.00002 -0.00001 0.00001 0.00006 0.00013 -0.00032 -0.00029 -0.00006 -0.00007 -0.00009 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00017 -0.00003 0.00004 -0.00006 0.00002 -0.00004 -0.00005 0.00009 0.00005 -0.00015 0.00010 0.00010 -0.00036 0.00005 -0.00004 -0.00001 0.00016 -0.00014 -0.00002 -0.00005 0.00013 -0.00008 0.00007 0.00003 0.00012 -0.00011 -0.00003 -0.00010 0.00004 -0.00013 0.00009 0.00010 0.00002 -0.00012 -0.00005 0.00001 0.00017 -0.00012 0.00004 -0.00006 -0.00007 0.00009 -0.00002 -0.00032 -0.00013 -0.00020 0.00013 -0.00018 0.00014 0.00063 0.00020 0.00061 0.00018 -0.00021 0.00025 0.00055 0.00094 0.00012 0.00052 -0.00014 -0.00058 -0.00001 0.00008 0.00029 -0.00020 0.00016 0.00039 -0.00019 0.00003 -0.00016 -0.00009 -0.00006 0.00019 0.00026 0.00029 -0.00001 -0.00011 -0.00023 -0.00032 0.00260 0.00242 0.00247 0.00313 0.00296 0.00300 -0.00018 0.00002 -0.00066 -0.00046 2.38842 2.66373 1.87963 2.36735 2.65140 2.61595 1.94200 2.56752 2.66470 1.94405 2.48757 2.72611 2.50471 2.60435 2.84828 2.79750 2.06385 2.09083 2.07952 2.09077 2.85731 2.81637 2.09515 2.07386 2.09514 1.89320 2.07651 2.15677 2.04990 2.06671 2.19149 2.02498 2.06458 2.09229 2.06015 2.02985 2.19318 2.01141 2.20699 2.06478 2.13307 2.10170 2.04842 1.94128 1.92568 1.94166 1.88788 1.87733 1.88797 2.10717 2.15095 2.02507 2.16977 1.97892 2.13449 1.94009 1.92852 1.94052 1.88680 1.87914 1.88670 2.12559 1.93604 2.22155 -0.00044 3.14128 -0.00065 3.14036 3.14088 -0.00130 -3.14121 0.00026 0.00044 -3.14127 -3.13952 0.00091 -0.00172 3.13998 3.14093 -0.00055 0.00071 -3.14101 3.14044 -0.00119 0.00090 -3.14139 0.00009 3.14143 -3.14086 0.00048 -1.04995 3.13808 1.04256 2.09101 -0.00414 -2.09966 -3.14081 0.00083 0.00103 -3.14052 1.04258 3.13748 -1.05065 -2.09826 -0.00336 2.09169 3.14108 -0.00037 -0.00119 3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000033 0.004637 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229413e-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 2 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 11 13 13 14 14 14 12 15 25 15 8 9 16 7 9 21 9 12 13 10 11 12 17 18 19 20 14 15 22 23 24 1.2638 1.4097 0.9947 1.2527 1.403 1.3843 1.0277 1.3587 1.4101 1.0287 1.3163 1.4428 1.3256 1.3782 1.5073 1.4804 1.0922 1.1064 1.1004 1.1064 1.5121 1.4903 1.1087 1.0974 1.1087 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 A36 A37 A38 A39 15 8 8 9 7 7 9 9 5 4 4 10 4 4 5 8 8 12 8 8 8 18 18 19 1 1 6 7 7 14 13 13 13 22 22 23 2 2 3 2 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 25 9 16 16 9 21 21 12 13 10 11 11 5 6 6 12 17 17 18 19 20 19 20 20 6 10 10 14 15 15 22 23 24 23 24 24 3 13 13 108.4709 118.9778 123.5768 117.4453 118.4111 125.5716 116.0172 118.2859 119.9 118.0353 116.3039 125.6607 115.2365 126.4594 118.304 122.2189 120.411 117.3701 111.2228 110.3321 111.2418 108.1737 107.5647 108.1783 120.7292 123.2481 116.0226 124.3128 113.3829 122.3043 111.1614 110.4955 111.1733 108.1124 107.6646 108.1033 121.7914 110.9217 127.2869 -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 = 0.0|-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 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 25 25 9 9 16 16 8 8 16 16 9 21 7 7 21 21 12 12 9 9 5 5 4 4 11 11 4 4 4 10 10 10 8 8 17 17 7 7 7 15 15 15 7 7 14 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 8 8 8 8 9 9 9 9 7 7 9 9 9 9 9 9 12 12 13 13 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 3 13 10 11 10 11 5 6 5 6 13 13 4 6 4 6 4 5 1 10 14 15 12 17 12 17 18 19 20 18 19 20 1 6 1 6 22 23 24 22 23 24 2 3 2 -0.0072 179.9896 -0.0261 179.922 179.9693 -0.0826 -180.0141 0.0036 -0.0097 -179.992 -179.8687 0.0375 -0.1299 179.854 179.955 -0.0612 0.0487 -179.9331 179.9344 -0.0732 0.0347 -179.9767 -0.0042 179.9687 -179.9469 0.0259 -60.1485 179.8039 59.7382 119.7951 -0.2525 -120.3182 -179.9544 0.0534 0.072 -179.9202 59.587 179.6257 -60.3391 -120.4006 -0.3618 119.6734 179.9812 -0.0223 -0.03 -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 0 200.11059999999992 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.944324 0.000000 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3.850736 3.452591 4.710751 3.942122 0.000000 2.676832 9.461637 7.914438 3.385875 5.221669 3.460845 5.948497 2.148514 3.812969 1.092158 2.823961 2.207060 7.263103 8.076379 8.112733 4.272287 0.000000 5.637544 7.682440 5.630604 2.784372 5.008669 4.830706 4.876249 2.168746 4.093592 3.288821 1.106419 4.552905 6.066640 7.357547 6.289438 2.743266 3.587035 0.000000 5.028919 9.015649 7.034464 3.398396 5.747980 4.909336 5.917346 2.153012 4.550403 2.694542 1.100423 4.170860 7.200066 8.377814 7.605935 3.753074 2.498591 1.787340 0.000000 5.640843 7.673396 5.620287 2.781764 5.006055 4.831794 4.870430 2.168968 4.092551 3.291796 1.106400 4.555461 6.059766 7.351753 6.280456 2.737702 3.591755 1.785254 1.787376 0.000000 4.761019 4.948658 4.830412 3.278344 1.028713 2.496485 2.128471 4.469763 2.078262 4.706809 5.746284 3.935183 2.636467 2.577577 4.101035 3.508107 5.779218 5.962297 6.607514 5.960674 0.000000 7.033892 3.571261 4.475306 5.108410 2.880369 4.812376 2.862677 6.439556 4.218722 6.895481 7.499787 6.228486 2.173933 1.108724 3.363186 4.941059 7.975578 7.657206 8.471754 7.441483 2.406339 0.000000 8.428679 2.295652 3.955424 5.992166 3.925537 6.123379 3.390399 7.389982 5.332728 8.041552 8.262578 7.532690 2.156999 1.097417 2.702683 5.582133 9.132984 8.199654 9.307535 8.191490 3.671058 1.786089 0.000000 7.048783 3.563374 4.472228 5.116894 2.889527 4.825466 2.867356 6.449155 4.229424 6.907377 7.507179 6.242110 2.174089 1.108732 3.359067 4.946818 7.987603 7.451213 8.480896 7.658627 2.417229 1.790138 1.785993 0.000000 10.183929 0.994668 2.387941 6.668002 5.536240 7.852913 4.306955 7.972792 6.683909 9.039351 8.284384 9.051551 3.247846 3.795505 1.966022 5.830158 10.052761 7.981514 9.383235 7.971567 5.863136 4.540619 3.252733 4.532467 0.000000 1.2309231 0.2731431 0.2241784 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5398 LenP2D= 18040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -754.182445854410 -753.253641557981 0.928804296429 -754.081109852398 -0.827468294417 -754.428062083971 -0.346952231572 -754.527491658976 -0.099429575006 -754.567309628152 -0.039817969175 -754.573564109556 -0.006254481404 -754.574498663044 -0.000934553489 -754.574704016151 -0.000205353106 -754.574744709186 -0.000040693035 -754.574754425402 -0.000009716216 -754.574755576689 -0.000001151286 -754.574751116439 0.000004460249 -754.574751032673 0.000000083766 -754.574751314552 -0.000000281879 -754.574751363586 -0.000000049034 -754.574751378787 -0.000000015201 -754.574751379393 -0.000000000606 -754.574751379493 -0.000000000100 -754.574751379519 -0.000000000026 -754.574751379491 0.000000000028 -754.574751379 21 7.517645782338e+02 -3.642405309058e+03 1.196937208945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41094258e+00 4.11685110e-01 -1.92433876e+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 25 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.040843457 -0.021012566 0.068088254 0.026046787 -0.020064999 0.004506551 -0.032004441 0.036927826 -0.056290024 0.004444954 -0.003886200 0.019630602 -0.014449544 -0.016624275 0.002295222 0.008164730 0.003881456 -0.002942233 -0.009267917 0.011988177 -0.011717369 0.018262727 0.004811244 -0.010829584 -0.001339862 0.007801464 -0.004198076 -0.009597885 -0.004669909 0.015747234 -0.011089999 0.000525457 -0.010878751 0.042321784 0.018683449 -0.059890059 0.007481007 -0.001546047 -0.016128422 0.009797539 -0.000873347 0.012614535 0.012925447 -0.024218047 0.045431699 0.003753758 -0.000783562 0.001975702 -0.002983308 0.000263813 -0.003938192 0.002319854 0.003062337 -0.000599019 0.001240921 -0.000352657 0.002854225 0.003263577 -0.001727267 -0.001574281 -0.006081975 0.002300685 -0.001901734 -0.002522105 -0.001657845 0.004861825 -0.004686733 0.000478857 -0.002213746 -0.001307045 0.003783592 0.002353218 -0.003848813 0.002908363 0.002742423 0.068088254 0.018363192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.598412986299 -754.598419938811 -0.000006952512 -754.598417668449 0.000002270362 -754.598420244000 -0.000002575551 -754.598420309479 -0.000000065480 -754.598420318213 -0.000000008734 -754.598420319661 -0.000000001448 -754.598420319725 -0.000000000064 -754.598420319729 -0.000000000004 -754.598420319735 -0.000000000005 -754.598420320 10 7.512994620921e+02 -3.642688129744e+03 1.197243944060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.826717 -18.778952 -18.722057 -14.101990 -14.085101 -14.072011 -14.002985 -10.054972 -10.039670 -9.993391 -9.986382 -9.985445 -9.928247 -9.924893 -9.915289 -1.030637 -1.000426 -0.949957 -0.941540 -0.918770 -0.847620 -0.809256 -0.742732 -0.705247 -0.670290 -0.646525 -0.613468 -0.598529 -0.564509 -0.536311 -0.507648 -0.481331 -0.467525 -0.451365 -0.446885 -0.428061 -0.427788 -0.402288 -0.402023 -0.392078 -0.382449 -0.378177 -0.375527 -0.364973 -0.357755 -0.336104 -0.329139 -0.295255 -0.286378 -0.280028 -0.248101 -0.237072 -0.231114 -0.211039 -0.188974 -0.121163 -0.063718 -0.042622 -0.001982 0.021258 0.033342 0.052745 0.071972 0.080428 0.085875 0.091125 0.115424 0.116617 0.129517 0.132815 0.146391 0.151451 0.153334 0.157730 0.162743 0.176558 0.190290 0.213578 0.218631 0.219388 0.225226 0.226349 0.242710 0.245785 0.248898 0.258722 0.271547 0.293441 0.296006 0.312961 0.323763 0.331559 0.338634 0.354405 0.354869 0.377979 0.385033 0.390591 0.405852 0.413001 0.417544 0.426338 0.432040 0.446020 0.455796 0.473842 0.486338 0.497237 0.543391 0.545378 0.548751 0.567260 0.581089 0.610614 0.618594 0.641775 0.650328 0.654111 0.661857 0.697489 0.734271 0.752447 0.767707 0.776483 0.777369 0.788510 0.798126 0.812258 0.842585 0.847571 0.875256 0.890962 0.901142 0.926202 0.964539 0.971270 1.000575 1.036212 1.040341 1.047533 1.066326 1.082556 1.113419 1.141664 1.169554 1.224252 1.263808 1.289541 1.294349 1.390392 1.411146 1.476645 1.586516 1.685926 1.716233 22.306561 22.335709 22.405985 22.492245 22.532921 22.599714 22.605257 22.682640 31.392449 31.457267 31.497050 31.525940 41.440162 41.518451 41.579984 29.116317 29.117228 29.117380 22.044667 22.045798 22.043924 22.045172 15.957506 15.957088 15.957862 15.957413 15.955948 15.955503 15.955540 15.953794 2.489465 2.001836 2.778705 2.169815 2.413799 2.057503 2.010538 1.705810 1.630784 1.531203 1.670134 1.612490 1.908553 1.814966 1.584441 1.766043 1.509887 1.902816 1.210795 1.608199 2.186866 1.160046 1.225145 1.425905 1.297620 1.461352 1.274508 1.199304 1.382916 2.316552 2.350090 1.582823 1.877011 1.976405 1.934260 2.467571 1.960592 1.751535 1.871467 2.388843 2.095333 1.813646 2.096302 2.207370 1.673748 1.440851 1.467783 2.203073 1.160687 1.754244 1.757728 2.063350 1.107989 1.846308 1.291145 1.582177 1.117073 0.965901 2.171087 1.835667 1.826179 1.530001 1.800734 1.855565 1.255626 1.635640 1.287352 1.839090 1.294682 1.937205 1.822615 1.859247 1.576144 1.211186 1.454059 1.422611 2.061643 1.826639 1.651098 1.453942 2.725920 1.388655 2.385311 2.357446 2.908794 1.452444 2.719374 2.460666 2.089512 2.414541 1.984558 2.779442 2.109930 3.093640 2.040577 3.398316 2.528263 3.125539 2.329942 2.347716 2.104433 2.445272 2.489689 2.110381 2.390795 2.494253 2.424455 2.869988 2.628507 2.564568 2.642140 2.789340 2.558715 2.894596 2.906836 2.835034 3.043474 2.861272 2.659268 2.941471 2.680418 2.941704 2.537146 2.528713 2.738407 2.623046 2.786410 2.551431 2.901620 2.712686 2.722829 2.983057 2.777842 3.373183 3.917740 4.028975 3.971530 4.803336 5.149191 5.193803 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-0.62513 -0.85438 -0.01662 0.00210 0.33657 0.37919 0.43240 -0.31576 -0.10748 -0.37225 -0.00381 0.02559 -0.00325 -0.01267 0.02388 -0.03363 -0.04181 -0.13302 0.31755 0.00694 0.00386 0.00035 0.00348 0.00061 0.09194 -0.00750 0.02664 0.00208 -0.00289 -0.00068 0.01117 0.00143 -0.01273 -0.00309 0.00113 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|25 H 1S|2S 1.13254 0.85915 0.97670 0.85617 1.25237 0.99902 1.11670 0.38743 0.36946 0.27937 1.13237 0.85938 0.95361 0.89020 1.04696 1.26654 1.12963 0.28270 0.52042 0.35801 1.13255 0.85914 0.97883 0.85372 1.23342 1.02403 1.11227 0.40259 0.37488 0.25914 1.15908 0.83119 0.82694 0.72909 0.99562 1.15319 0.99352 0.12755 0.44810 0.16339 1.15915 0.83110 0.83088 0.73737 0.96712 1.18434 0.94946 0.16076 0.44541 0.09895 1.15973 0.83035 0.88359 0.73317 0.98078 0.89804 1.05948 0.03535 0.30408 0.15468 1.15983 0.83017 0.89657 0.77041 1.03521 0.85739 0.99602 0.06472 0.27154 0.10557 1.17447 0.81409 0.77141 0.27687 0.80594 0.77336 0.95793 -0.13052 0.20475 -0.08478 1.17435 0.81442 0.78497 0.14457 0.84828 0.82106 0.88861 -0.01136 0.17459 0.18204 1.17433 0.81413 0.74920 0.54747 0.94392 0.80471 0.88694 0.23691 0.25559 0.01905 1.17417 0.81433 0.72304 0.72748 0.93662 0.93460 0.87282 0.23664 0.21102 0.14796 1.17454 0.81412 0.79094 0.28959 0.84303 0.74903 0.89746 0.12368 0.18778 0.11794 1.17434 0.81427 0.76534 0.36585 0.85506 0.81973 0.90100 -0.00627 0.22041 0.03508 1.17415 0.81437 0.72243 0.71414 0.93635 0.92495 0.88764 0.25031 0.19484 0.16094 1.17464 0.81396 0.80636 0.23993 0.78662 0.73884 0.91581 0.08718 0.17610 0.13189 0.47321 0.15276 0.50892 0.23741 0.50482 0.24953 0.50777 0.23876 0.50484 0.24973 0.48160 0.17066 0.50365 0.25488 0.50323 0.19373 0.50356 0.25430 0.47138 0.13674 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 25 O O O N N N N C C C C C C C C H H H H H H H H H H -0.228900 -0.439833 -0.230574 -0.427679 -0.364529 -0.039245 0.012576 0.436475 0.178470 -0.432250 -0.778676 0.011901 0.055186 -0.780108 0.128656 0.374029 0.253672 0.245659 0.253477 0.245422 0.347743 0.241470 0.303039 0.242139 0.391878 0.00000 1.74414970e+00 1.64962857e-01 -1.97684201e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4332 0.4193 -5.0246 6.7139 -79.3920 -87.0852 -109.0420 2.0140 25.9196 -1.1552 12.4477 4.7545 -17.2023 2.0140 25.9196 -1.1552 137.3836 -162.0346 -141.3898 28.0237 -41.4380 -134.8376 118.6439 -60.4796 -20.6375 7.7519 -3951.3601 -311.1782 -1871.1670 -14.0490 636.2196 -59.9733 13.6105 801.6001 -8.9288 -758.3003 -1064.7692 -299.8057 -59.7359 179.6831 22.4352 0 -754.5984203 3.712E-9 5.48E-5 9.2545952,3.5348676,-12.7894629,1.4973522,19.2705762,-0.8588801 C01 [X(C8H10N4O3)] 1.7441497 0.1649629 -1.976842 @ -0.000071735 -0.000003661 0.000098338 -0.000118895 0.000007770 -0.000027657 0.000019093 0.000004132 0.000017213 0.000037536 -0.000001140 -0.000018418 0.000045534 0.000022752 -0.000023522 -0.000135763 -0.000014624 0.000030522 0.000136521 0.000008939 -0.000041008 -0.000063706 0.000024461 0.000019875 0.000052764 -0.000018426 -0.000035936 -0.000003533 0.000004315 -0.000028816 0.000044466 -0.000016770 0.000039179 0.000167707 0.000020452 -0.000109093 -0.000220988 -0.000002915 0.000137801 -0.000042739 -0.000002450 -0.000014899 0.000133137 -0.000008690 -0.000059298 -0.000017775 -0.000015370 -0.000003567 0.000008608 -0.000010481 0.000015087 -0.000010852 -0.000002717 -0.000006917 -0.000007567 -0.000000280 -0.000010414 -0.000011828 0.000003251 -0.000003894 0.000028810 0.000003210 0.000026881 0.000004606 0.000006126 -0.000010265 0.000014572 0.000011845 0.000006090 0.000011814 -0.000014528 -0.000006181 0.000000213 -0.000005200 0.000008899 200.11059999999992 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000256831 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.11059999999992 0 1 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23459.inp" -scrdir="/scratch/" chk=000256831-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 000256831 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000312 0.000074 0.014337 0.004550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.5462963375 170 400 170 55 55 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 25 25 25 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 0 200.11059999999992 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.397858 0.000000 8.443934 2.327561 0.000000 4.090672 6.085622 4.586185 0.000000 4.694485 4.711496 4.142122 2.359867 0.000000 2.354174 7.049498 6.233598 2.411308 2.341184 0.000000 5.880451 3.573224 2.783990 2.647348 1.358679 3.567507 0.000000 3.660370 7.441950 5.782363 1.403003 3.656157 2.851186 4.049474 0.000000 3.521174 5.940465 4.946002 1.384261 1.410090 1.316300 2.378545 2.401333 0.000000 2.416680 8.417163 6.964277 2.384429 4.129648 2.479394 4.880915 1.378198 2.721417 0.000000 4.982307 7.916837 5.940968 2.472756 4.828353 4.352944 4.874907 1.507283 3.752453 2.567769 0.000000 1.263785 8.306818 7.228091 2.826960 3.664896 1.442769 4.747809 2.503336 2.369409 1.480423 3.926255 0.000000 7.015299 2.389286 2.460136 3.971938 2.323532 4.663791 1.325589 5.373099 3.598249 6.188657 6.137879 5.948884 0.000000 7.332233 2.802013 3.810671 5.014444 2.856123 5.026499 2.510633 6.398420 4.266210 6.984221 7.360720 6.438743 1.512060 0.000000 8.235098 1.409739 1.252746 4.727465 3.634716 5.918552 2.355021 6.061818 4.725141 7.086729 6.507100 7.090118 1.490269 2.629773 0.000000 5.113757 5.339380 3.642206 1.027672 2.485839 3.294523 2.204542 2.149266 2.069691 3.340039 2.685307 3.850736 3.452591 4.710751 3.942122 0.000000 2.676833 9.461637 7.914437 3.385875 5.221669 3.460845 5.948497 2.148513 3.812969 1.092158 2.823961 2.207061 7.263103 8.076379 8.112733 4.272287 0.000000 5.637543 7.682440 5.630603 2.784371 5.008669 4.830706 4.876248 2.168745 4.093592 3.288821 1.106419 4.552905 6.066639 7.357547 6.289437 2.743266 3.587035 0.000000 5.028919 9.015649 7.034463 3.398397 5.747980 4.909336 5.917346 2.153012 4.550403 2.694543 1.100423 4.170861 7.200066 8.377814 7.605935 3.753074 2.498591 1.787340 0.000000 5.640843 7.673396 5.620287 2.781764 5.006055 4.831793 4.870430 2.168967 4.092551 3.291796 1.106399 4.555460 6.059766 7.351752 6.280455 2.737702 3.591755 1.785253 1.787376 0.000000 4.761018 4.948659 4.830413 3.278344 1.028713 2.496484 2.128472 4.469764 2.078261 4.706809 5.746284 3.935182 2.636468 2.577577 4.101035 3.508108 5.779218 5.962296 6.607513 5.960673 0.000000 7.033892 3.571261 4.475306 5.108410 2.880369 4.812376 2.862677 6.439556 4.218721 6.895481 7.499786 6.228486 2.173933 1.108725 3.363186 4.941059 7.975578 7.657206 8.471754 7.441483 2.406340 0.000000 8.428678 2.295652 3.955424 5.992165 3.925536 6.123378 3.390399 7.389982 5.332727 8.041551 8.262577 7.532689 2.156999 1.097417 2.702683 5.582133 9.132983 8.199654 9.307535 8.191490 3.671058 1.786089 0.000000 7.048783 3.563373 4.472228 5.116894 2.889527 4.825465 2.867356 6.449155 4.229424 6.907377 7.507179 6.242109 2.174088 1.108731 3.359066 4.946818 7.987603 7.451212 8.480896 7.658627 2.417230 1.790138 1.785993 0.000000 10.183929 0.994668 2.387941 6.668003 5.536240 7.852913 4.306955 7.972793 6.683909 9.039351 8.284384 9.051551 3.247846 3.795505 1.966022 5.830158 10.052761 7.981514 9.383235 7.971567 5.863136 4.540619 3.252733 4.532467 0.000000 C8H10N4O3 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 0 200.11059999999992 AuxInfo=1/0/N:11,14,10,8,13,12,15,9,4,6,7,5,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,15.1/rA:25O1OO1NNN2N2C3C3C3CC3C3CC3HHHHHHHHHH/rB:;;;;;s5;s4;s4s5s6;s8;s8;s1s6s10;s7;s13;s2s3s13;s4;s10;s11;s11;s11;s5;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2309230 0.2731432 0.2241784 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= 6105 NPrTT= 31720 LenC2= 5398 LenP2D= 18040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -754.193638402486 -753.198654848195 0.994983554291 -754.069290606049 -0.870635757854 -752.388728438357 1.680562167692 -754.568966429890 -2.180237991533 -754.566872215525 0.002094214365 -754.593474982236 -0.026602766711 -754.598099250780 -0.004624268544 -754.598429555077 -0.000330304297 -754.598493815403 -0.000064260327 -754.598500657079 -0.000006841676 -754.598440529556 0.000060127524 -754.598437032307 0.000003497248 -754.598441042065 -0.000004009757 -754.598441068472 -0.000000026408 -754.598441115695 -0.000000047223 -754.598441123059 -0.000000007363 -754.598441123485 -0.000000000427 -754.598441123592 -0.000000000106 -754.598441123601 -0.000000000009 -754.598441124 20 7.512993508000e+02 -3.642687757089e+03 1.197243668828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 7.37D+02 2.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 2.26D+02 5.46D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.18D+00 1.24D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 9.23D-04 3.52D-03. 58 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.09D-07 4.76D-05. 13 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.28D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 1.36D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.012 17.217 138.714 0.029 0.001 60.958 472.209 95.683 293.665 0.107 0.045 93.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042S 2018-02-23T16:50:46.000+01:00 -18.82673 -18.77896 -18.72206 -14.10200 -14.08511 -14.07200 -14.00299 -10.05497 -10.03967 -9.99339 -9.98639 -9.98545 -9.92825 -9.92489 -9.91529 -1.03064 -1.00043 -0.94996 -0.94154 -0.91877 -0.84762 -0.80926 -0.74273 -0.70525 -0.67029 -0.64653 -0.61347 -0.59853 -0.56451 -0.53631 -0.50765 -0.48133 -0.46753 -0.45137 -0.44689 -0.42807 -0.42779 -0.40229 -0.40202 -0.39208 -0.38245 -0.37818 -0.37552 -0.36497 -0.35776 -0.33611 -0.32914 -0.29526 -0.28638 -0.28003 -0.24810 -0.23707 -0.23112 -0.21104 -0.18898 -0.12116 -0.06371 -0.04263 -0.00199 0.02125 0.03334 0.05275 0.07196 0.08042 0.08587 0.09111 0.11542 0.11660 0.12951 0.13281 0.14639 0.15143 0.15331 0.15772 0.16274 0.17655 0.19027 0.21354 0.21862 0.21933 0.22522 0.22630 0.24271 0.24565 0.24887 0.25871 0.27153 0.29340 0.29599 0.31296 0.32378 0.33154 0.33857 0.35437 0.35490 0.37795 0.38501 0.39054 0.40584 0.41299 0.41751 0.42633 0.43203 0.44604 0.45579 0.47386 0.48631 0.49722 0.54338 0.54538 0.54875 0.56725 0.58108 0.61064 0.61858 0.64176 0.65030 0.65412 0.66179 0.69747 0.73426 0.75243 0.76770 0.77647 0.77735 0.78850 0.79809 0.81226 0.84259 0.84757 0.87526 0.89097 0.90113 0.92619 0.96451 0.97119 1.00057 1.03620 1.04034 1.04747 1.06631 1.08254 1.11339 1.14165 1.16953 1.22423 1.26378 1.28954 1.29433 1.39035 1.41107 1.47656 1.58651 1.68591 1.71622 22.30655 22.33571 22.40599 22.49225 22.53291 22.59972 22.60525 22.68264 31.39244 31.45727 31.49704 31.52593 41.44016 41.51845 41.57998 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 25 O O O N N N N C C C C C C C C H H H H H H H H H H -0.228907 -0.439822 -0.230569 -0.427530 -0.364519 -0.039095 0.012592 0.436267 0.178231 -0.432204 -0.778616 0.011863 0.055208 -0.780182 0.128651 0.374010 0.253706 0.245653 0.253473 0.245422 0.347761 0.241496 0.303065 0.242161 0.391887 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 O O O N N N N C C C C C C C C -0.228907 -0.047936 -0.230569 -0.053521 -0.016758 -0.039095 0.012592 0.436267 0.178231 -0.178499 -0.034068 0.011863 0.055208 0.006540 0.128651 0.00000 2.31126750e+00 1.27889076e+00 4.42743786e-03 2.40011773e+02 1.72170215e+01 1.38713910e+02 2.89720823e-02 1.04725169e-03 6.09579284e+01 -2.0971 -0.0006 0.0003 0.0004 4.6032 4.9101 47.9542 50.7909 61.6780 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 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|A|A|A 47.9529 50.7873 61.6695 85.2723 117.0114 150.6680 165.4970 185.3932 188.5356 209.9640 230.6613 292.5333 312.0158 328.3640 426.0958 475.9940 488.5397 501.4286 543.7294 554.4302 557.2437 596.2918 607.0328 649.2391 677.9073 680.6940 716.4218 742.5527 760.0287 802.7793 867.6580 869.5964 954.7879 997.4282 1009.0815 1018.2584 1034.7133 1053.5396 1056.1859 1129.7453 1175.6143 1194.4451 1218.8806 1273.0576 1330.8883 1374.3749 1399.4624 1406.6257 1421.8323 1456.8129 1466.3309 1473.1619 1486.5439 1487.4974 1554.5063 1565.5692 1622.0600 1652.4999 1654.1791 2965.0025 2983.1664 3034.1337 3059.5314 3119.2090 3144.0796 3190.1846 3445.7781 3465.5769 3534.6469 6.6213 7.9534 6.1355 4.1189 1.3511 2.4441 1.1506 4.1911 5.4791 4.0714 5.1641 5.2356 3.3464 4.6803 7.0465 2.6107 6.7476 5.7070 6.5421 4.0648 5.4734 1.1966 4.7565 1.7174 3.1241 5.2069 4.8570 5.2186 1.1573 3.6070 6.2232 1.4573 2.4998 2.3653 3.8018 2.3490 1.4988 1.5319 2.1682 5.1321 3.2813 1.8986 1.7643 1.8414 2.9991 2.5154 1.2377 1.3161 2.1006 1.5214 1.0430 1.3151 1.0459 1.7259 5.3510 7.8851 6.5559 8.3264 6.7847 1.0416 1.0391 1.0973 1.0979 1.0973 1.0937 1.0934 1.0765 1.0783 1.0643 0.0090 0.0121 0.0137 0.0176 0.0109 0.0327 0.0186 0.0849 0.1147 0.1058 0.1619 0.2640 0.1919 0.2973 0.7538 0.3485 0.9489 0.8454 1.1395 0.7362 1.0014 0.2507 1.0327 0.4265 0.8459 1.4214 1.4688 1.6954 0.3939 1.3696 2.7603 0.6493 1.3426 1.3864 2.2808 1.4350 0.9454 1.0018 1.4251 3.8593 2.6719 1.5959 1.5444 1.7583 3.1299 2.7994 1.4282 1.5343 2.5020 1.9024 1.3213 1.6815 1.3617 2.2500 7.6185 11.3868 10.1629 13.3964 10.9382 5.3953 5.4481 5.9519 6.0549 6.2904 6.3698 6.5562 7.5305 7.6299 7.8342 7.8467 1.8826 6.8235 0.6630 0.0073 0.8950 1.4341 1.2442 6.5263 0.1566 0.4178 5.7413 9.3561 1.5242 14.0231 3.8650 4.8168 2.9215 6.2202 1.5159 10.7832 174.8060 5.7507 34.4326 8.6873 23.1460 77.9762 10.4217 77.0531 19.9908 70.8320 32.3715 22.9991 53.3330 18.1938 609.7540 2.0612 10.6601 27.8338 26.5231 178.4026 56.1181 6.4439 118.8228 171.2370 17.7521 33.6453 37.7298 13.9225 188.9877 17.8736 3.8298 22.3256 210.4195 991.4424 26.0102 46.2348 186.3369 334.0379 10.5106 14.6283 14.5884 12.8841 10.5696 0.1819 2.9721 24.4345 113.5180 69.6502 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.11 0.00 0.00 0.31 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 0.07 0.08 0.07 -0.26 0.00 0.00 -0.12 -0.08 -0.07 -0.26 0.00 0.00 -0.19 -0.01 0.10 -0.30 0.00 0.00 -0.26 0.01 -0.10 -0.30 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 0.47 0.00 0.00 -0.36 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 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