Gaussian 09 GINC-KIMIK2026 CBGUSER 000288296 EM64L-G09RevD.01 14-Apr-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 192.13319999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000288296.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 000288296 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 R28 1 2 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 14 3 6 7 4 8 11 14 24 8 16 17 9 10 18 19 12 20 13 21 12 13 22 23 15 25 26 27 1.2139 1.3887 1.5194 1.4326 1.2437 1.5081 1.4322 1.4132 1.0207 1.547 1.1051 1.1069 1.4067 1.4113 1.1073 1.1062 1.3946 1.0874 1.3892 1.0933 1.4084 1.409 1.0881 1.0981 1.5042 1.0976 1.1041 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 3 3 6 2 3 11 11 14 2 2 2 8 8 16 2 2 9 4 4 4 6 6 18 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 1 1 5 14 14 14 25 25 26 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 7 4 8 14 24 24 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 5 15 15 25 26 27 26 27 27 108.6023 120.9634 121.8129 113.7739 112.1261 126.0165 115.4099 118.5735 101.6465 112.1201 108.3477 112.9841 112.6109 108.9301 119.424 120.5577 119.9088 103.4533 109.1407 109.3807 113.1128 113.9366 107.667 119.8748 121.0489 119.0708 120.1734 120.2225 119.6029 117.5928 122.5349 119.8721 120.1698 119.0712 120.7588 120.0 119.7643 120.2356 122.647 123.7673 113.5857 112.6705 109.5415 112.6235 106.7248 108.2388 106.706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 6 7 3 3 3 7 7 7 3 3 6 6 2 3 3 3 14 14 24 24 11 11 24 24 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 9 9 7 7 20 20 7 7 21 21 5 5 13 13 5 5 12 12 1 1 1 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 3 6 6 6 6 6 6 7 7 7 7 4 8 8 8 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 4 4 8 16 17 8 16 17 9 10 9 10 8 6 18 19 12 13 12 13 1 15 1 15 4 18 19 4 18 19 4 18 19 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 25 26 27 25 26 27 -6.7269 -155.0024 5.7599 -115.1801 124.5717 153.7129 32.773 -87.4752 171.6643 -12.1426 27.571 -156.2359 4.4612 -0.3819 -121.0633 121.3795 -178.3401 1.7999 1.75 -178.1099 0.2189 -179.8295 -179.8738 0.0778 -3.2565 114.6909 -121.9094 117.0777 -124.9749 -1.5752 -118.9784 -1.031 122.3687 176.5627 -2.579 0.3445 -178.7972 -176.4113 3.1803 -0.2365 179.355 -0.1575 -179.9677 179.0013 -0.8089 -0.0591 -179.9914 -179.6532 0.4146 179.9984 -0.1947 -0.1378 179.6692 -179.8967 0.0353 0.2464 -179.8216 118.6728 0.0402 -118.539 -61.2782 -179.9107 61.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5798 LenP2D= 19482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.14D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00437 0.00710 0.01207 0.01257 0.01388 0.01516 0.01729 0.01781 0.01969 0.02023 0.02045 0.02078 0.02086 0.02105 0.02133 0.02292 0.03683 0.04085 0.05332 0.05385 0.05689 0.07148 0.07504 0.07825 0.08767 0.11088 0.11597 0.15738 0.15958 0.15999 0.16000 0.16006 0.16011 0.16066 0.16324 0.22024 0.22775 0.23128 0.23565 0.23839 0.24406 0.24928 0.24994 0.25148 0.25682 0.27712 0.28072 0.30669 0.31912 0.32640 0.32915 0.32978 0.33086 0.33232 0.33639 0.33954 0.34147 0.34445 0.35050 0.35153 0.36671 0.40037 0.40809 0.41425 0.42501 0.43603 0.44216 0.44575 0.44794 0.45473 0.50221 0.51927 0.72114 0.93411 RFO step: Lambda=-2.81725674D-07. 1 2 3 0.00149838 0.00000138 0.00000000 0.00000427 0.00000409 0.00000409 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 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 A47 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 D61 D62 D63 2.39204 2.66279 2.81254 2.66687 2.44773 2.89718 2.69388 2.64153 1.93336 2.93886 2.08884 2.08862 2.68397 2.68777 2.08390 2.08373 2.65966 2.06857 2.65448 2.06512 2.68041 2.68993 2.07477 2.06218 2.89229 2.09013 2.07734 2.09017 1.95622 2.11860 2.20836 1.95509 1.91331 2.24968 2.01027 2.02324 1.75628 1.93082 1.93021 1.97113 1.97232 1.89989 2.09548 2.11126 2.07644 1.84387 1.88039 1.88085 1.97974 1.97967 1.89386 2.09623 2.10707 2.07988 2.10962 2.07733 2.09624 2.05555 2.15208 2.07556 2.11130 2.07674 2.09515 2.09722 2.10610 2.07986 2.15889 2.14197 1.98232 1.94449 1.89339 1.94396 1.89689 1.88743 1.89665 -0.00235 -3.14120 0.00262 -2.08523 2.09158 3.14131 1.05345 -1.05292 3.13288 -0.00923 -0.00556 3.13551 0.00083 0.00086 -2.12046 2.12236 -3.14096 0.00090 0.00118 -3.14015 0.00002 -3.14028 3.14106 0.00076 -0.00201 2.05378 -2.05834 2.05652 -2.17087 0.00020 -2.06035 -0.00456 2.16651 3.14126 -0.00076 0.00017 3.14134 -3.14138 0.00057 -0.00030 -3.14154 -0.00001 3.14142 -3.14119 0.00024 0.00027 3.14148 3.14150 -0.00047 -3.14136 0.00039 -0.00002 -3.14146 3.14122 0.00000 -0.00010 -3.14132 2.09207 0.00473 -2.08200 -1.05080 -3.13814 1.05831 0.00004 -0.00008 -0.00001 -0.00010 0.00016 0.00000 0.00003 -0.00001 0.00000 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00011 -0.00005 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00009 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00002 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00014 -0.00008 -0.00008 0.00004 -0.00001 -0.00002 -0.00006 0.00000 -0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00010 0.00011 0.00003 -0.00010 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00010 0.00004 -0.00010 0.00007 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00008 0.00005 -0.00003 -0.00002 -0.00006 0.00004 0.00003 0.00004 -0.00009 0.00131 0.00072 0.00072 0.00066 -0.00078 -0.00078 -0.00083 -0.00011 -0.00014 0.00151 0.00148 -0.00062 0.00105 0.00119 0.00118 0.00021 0.00019 0.00012 0.00010 0.00039 -0.00043 0.00048 -0.00034 -0.00100 -0.00115 -0.00111 -0.00109 -0.00124 -0.00120 -0.00110 -0.00125 -0.00121 -0.00003 0.00001 -0.00001 0.00003 0.00007 0.00005 0.00005 0.00003 -0.00002 -0.00003 -0.00006 -0.00008 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00039 -0.00041 -0.00041 0.00042 0.00040 0.00040 0.00001 -0.00030 0.00015 -0.00010 0.00019 0.00011 0.00004 0.00005 0.00000 -0.00021 -0.00008 0.00006 0.00004 0.00006 -0.00006 0.00008 -0.00003 -0.00006 -0.00003 -0.00005 0.00001 -0.00005 -0.00005 0.00002 0.00003 -0.00004 -0.00005 -0.00005 -0.00015 0.00014 0.00001 -0.00008 0.00025 0.00017 -0.00005 -0.00012 0.00036 -0.00007 -0.00007 0.00009 -0.00031 0.00001 0.00001 0.00009 -0.00010 -0.00037 0.00032 -0.00026 0.00025 -0.00005 0.00010 0.00000 -0.00001 0.00001 0.00007 0.00001 -0.00008 0.00001 0.00006 -0.00007 0.00008 0.00003 -0.00011 0.00002 0.00002 -0.00004 0.00005 -0.00013 0.00008 0.00000 -0.00005 -0.00004 0.00001 0.00008 0.00001 0.00123 -0.00086 -0.00164 -0.00191 -0.00184 0.00058 0.00031 0.00038 0.00348 0.00346 0.00107 0.00105 -0.00016 -0.00089 -0.00115 -0.00129 -0.00039 -0.00036 -0.00026 -0.00023 0.00009 0.00009 -0.00003 -0.00004 0.00145 0.00174 0.00203 0.00162 0.00191 0.00220 0.00146 0.00175 0.00204 0.00023 0.00034 0.00025 0.00036 -0.00016 -0.00018 -0.00019 -0.00020 -0.00012 -0.00005 -0.00023 -0.00016 -0.00001 0.00004 0.00001 0.00005 -0.00004 -0.00012 -0.00007 -0.00014 0.00011 0.00006 0.00014 0.00009 0.00031 0.00034 0.00038 0.00031 0.00034 0.00038 0.00006 -0.00016 0.00007 -0.00017 0.00022 0.00010 0.00001 -0.00001 0.00000 -0.00027 -0.00004 0.00004 0.00005 0.00002 -0.00004 0.00006 -0.00007 -0.00008 -0.00005 -0.00004 -0.00001 -0.00006 -0.00007 0.00002 0.00001 -0.00006 -0.00007 -0.00007 -0.00018 0.00014 0.00004 -0.00009 0.00021 0.00018 -0.00004 -0.00014 0.00038 -0.00017 0.00004 0.00011 -0.00041 0.00005 -0.00001 0.00009 -0.00009 -0.00033 0.00021 -0.00022 0.00015 0.00002 0.00014 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00008 0.00002 0.00005 -0.00006 0.00007 0.00005 -0.00012 0.00003 0.00002 -0.00006 0.00006 -0.00020 0.00013 -0.00003 -0.00007 -0.00010 0.00005 0.00011 0.00005 0.00114 0.00046 -0.00093 -0.00119 -0.00118 -0.00020 -0.00047 -0.00045 0.00337 0.00332 0.00258 0.00253 -0.00078 0.00016 0.00004 -0.00011 -0.00019 -0.00017 -0.00015 -0.00013 0.00049 -0.00034 0.00045 -0.00038 0.00046 0.00059 0.00092 0.00053 0.00067 0.00100 0.00036 0.00050 0.00083 0.00020 0.00035 0.00024 0.00040 -0.00009 -0.00013 -0.00014 -0.00017 -0.00014 -0.00009 -0.00029 -0.00024 -0.00007 0.00003 -0.00003 0.00007 -0.00005 -0.00010 -0.00007 -0.00012 0.00015 0.00006 0.00017 0.00007 -0.00008 -0.00007 -0.00003 0.00074 0.00075 0.00078 2.39210 2.66263 2.81260 2.66669 2.44796 2.89728 2.69390 2.64152 1.93336 2.93859 2.08880 2.08867 2.68403 2.68779 2.08386 2.08379 2.65959 2.06849 2.65442 2.06507 2.68040 2.68987 2.07470 2.06220 2.89231 2.09008 2.07728 2.09010 1.95604 2.11874 2.20840 1.95500 1.91352 2.24986 2.01023 2.02310 1.75666 1.93066 1.93026 1.97125 1.97190 1.89994 2.09548 2.11135 2.07635 1.84355 1.88061 1.88063 1.97989 1.97969 1.89400 2.09623 2.10706 2.07989 2.10967 2.07736 2.09616 2.05557 2.15212 2.07549 2.11137 2.07679 2.09503 2.09725 2.10612 2.07981 2.15896 2.14177 1.98246 1.94446 1.89332 1.94387 1.89694 1.88754 1.89671 -0.00120 -3.14075 0.00170 -2.08643 2.09041 3.14111 1.05299 -1.05337 3.13624 -0.00591 -0.00298 3.13804 0.00005 0.00102 -2.12042 2.12225 -3.14115 0.00073 0.00103 -3.14028 0.00051 -3.14062 3.14151 0.00038 -0.00156 2.05437 -2.05741 2.05706 -2.17020 0.00120 -2.05999 -0.00406 2.16734 3.14145 -0.00041 0.00041 -3.14145 -3.14147 0.00044 -0.00044 3.14147 -0.00016 3.14133 -3.14148 0.00001 0.00020 3.14151 3.14147 -0.00041 -3.14141 0.00029 -0.00009 -3.14158 3.14137 0.00006 0.00007 -3.14125 2.09199 0.00466 -2.08204 -1.05006 -3.13740 1.05909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000032 0.006973 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.563826e-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 R26 R27 R28 1 2 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 14 3 6 7 4 8 11 14 24 8 16 17 9 10 18 19 12 20 13 21 12 13 22 23 15 25 26 27 1.2658 1.4091 1.4883 1.4112 1.2953 1.5331 1.4255 1.3978 1.0231 1.5552 1.1054 1.1053 1.4203 1.4223 1.1028 1.1027 1.4074 1.0946 1.4047 1.0928 1.4184 1.4235 1.0979 1.0913 1.5305 1.1061 1.0993 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 3 3 6 2 3 11 11 14 2 2 2 8 8 16 2 2 9 4 4 4 6 6 18 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 1 1 5 14 14 14 25 25 26 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 7 7 4 8 14 24 24 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 5 15 15 25 26 27 26 27 27 112.083 121.387 126.5298 112.0185 109.6248 128.8971 115.1799 115.923 100.6273 110.6281 110.5931 112.9375 113.0055 108.8555 120.0624 120.9663 118.9713 105.6461 107.7384 107.7649 113.4306 113.427 108.5102 120.1052 120.7264 119.1685 120.8723 119.0223 120.1055 117.7743 123.3049 118.9208 120.9686 118.9882 120.0431 120.1619 120.6706 119.1675 123.6955 122.7258 113.5786 111.4109 108.4833 111.3808 108.6839 108.1418 108.6702 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 D61 D62 6 7 3 3 3 7 7 7 3 3 6 6 2 3 3 3 14 14 24 24 11 11 24 24 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 9 9 7 7 20 20 7 7 21 21 5 5 13 13 5 5 12 12 1 1 1 5 5 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 3 3 6 6 6 6 6 6 7 7 7 7 4 8 8 8 11 11 11 11 14 14 14 14 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 192.13319999999993 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537186 0.000000 6.964776 1.388708 0.000000 8.154971 2.206301 1.243686 0.000000 2.306821 5.665240 6.513900 7.646709 0.000000 7.754961 1.519407 2.362897 2.398578 6.595337 0.000000 5.206695 1.432612 2.455203 3.498679 4.234409 2.579899 0.000000 8.769418 2.377152 2.287793 1.508099 7.879685 1.547008 3.711794 0.000000 5.272665 2.451795 3.723134 4.608501 3.716625 2.986160 1.406712 4.427408 0.000000 4.130078 2.469830 2.875997 4.075417 3.751023 3.837341 1.411319 4.698901 2.439366 0.000000 2.913407 4.234315 5.100842 6.225386 1.432249 5.209040 2.803086 6.464690 2.429523 2.423351 0.000000 4.303649 3.728381 4.877982 5.866536 2.429704 4.369974 2.424479 5.790375 1.394594 2.805127 1.408371 0.000000 2.799109 3.738390 4.264463 5.455020 2.491424 4.988171 2.427496 5.997657 2.811057 1.389240 1.408982 2.438325 0.000000 1.213894 6.630100 7.279942 8.455084 1.413172 7.704288 5.219616 8.875463 4.958402 4.409027 2.535490 3.770575 3.021544 0.000000 2.401281 8.026500 8.746780 9.911544 2.441503 9.017327 6.600258 10.255656 6.157832 5.885914 3.821057 4.847457 4.505148 1.504247 0.000000 7.662290 2.189590 3.095837 3.157646 6.361995 1.105080 2.770244 2.224753 2.846482 4.032601 5.051639 4.119458 5.011440 7.517516 8.760667 0.000000 8.192551 2.143073 3.121780 3.169564 6.849210 1.106936 3.058372 2.221555 3.150828 4.401266 5.510541 4.514128 5.458172 8.039829 9.288410 1.800053 0.000000 9.645576 3.123256 3.023108 2.143746 8.703229 2.228067 4.514733 1.107324 5.150806 5.542455 7.286541 6.541909 6.851109 9.732338 11.102821 3.013891 2.407337 0.000000 9.239937 3.182607 3.026669 2.145971 8.360338 2.237296 4.356784 1.106184 4.996755 5.292216 6.980745 6.305055 6.539167 9.343674 10.702538 2.427490 3.005959 1.786977 0.000000 6.301750 2.690462 4.066757 4.725797 4.573981 2.659379 2.176999 4.201935 1.087439 3.432103 3.408953 2.145031 3.898322 5.892768 6.989490 2.421696 2.556882 4.797654 4.744995 0.000000 4.554822 2.706131 2.547033 3.733920 4.638196 4.158620 2.177272 4.679357 3.431464 1.093307 3.413111 3.898414 2.150791 5.072859 6.576162 4.502455 4.820729 5.502849 5.265469 4.340608 0.000000 4.837694 4.594934 5.831173 6.744698 2.649408 4.995738 3.405495 6.490011 2.145540 3.893144 2.175951 1.088053 3.429631 4.062156 4.848193 4.628071 4.991834 7.184036 6.961443 2.451687 4.986422 0.000000 2.081086 4.623397 4.915570 6.113377 2.744448 5.950551 3.422382 6.830564 3.909161 2.156495 2.179284 3.435474 1.098105 2.718176 4.208408 6.004578 6.468342 7.693916 7.348806 4.996406 2.474465 4.342176 0.000000 3.196103 6.142225 7.130759 8.214086 1.020744 6.900120 4.738328 8.281295 3.935168 4.508036 2.085158 2.543790 3.369979 2.102098 2.549274 6.584474 7.046613 9.067081 8.745017 4.606953 5.475433 2.319333 3.747120 0.000000 3.129763 8.338156 9.117949 10.227819 2.766990 9.195586 6.909000 10.460937 6.341781 6.316567 4.145506 5.000642 4.976589 2.177235 1.097638 8.810222 9.491368 11.343816 10.816495 7.094190 7.069279 4.854413 4.799236 2.622479 0.000000 2.548470 8.767138 9.366437 10.547340 3.376987 9.842428 7.361210 11.006891 7.062794 6.493204 4.660292 5.806509 5.106497 2.143123 1.104135 9.620279 10.166538 11.872847 11.447666 7.950306 7.050589 5.898270 4.590763 3.627246 1.766764 0.000000 3.128677 8.321720 9.129063 10.307039 2.768043 9.287596 6.908702 10.595010 6.351886 6.304049 4.144719 5.013909 4.960346 2.176771 1.097781 9.082437 9.433050 11.370500 11.116997 7.106740 7.048091 4.878468 4.769863 2.625635 1.778817 1.766663 0.000000 2.2991372 0.2374709 0.2174691 -10.01016 -9.95193 -9.95125 -9.95110 -9.93992 -9.91316 -9.91235 -9.90495 -9.90160 -9.89733 -1.02176 -0.98321 -0.86354 -0.85148 -0.77539 -0.73504 -0.70066 -0.68763 -0.66542 -0.60489 -0.59008 -0.56945 -0.52678 -0.52138 -0.49782 -0.48281 -0.46036 -0.44039 -0.42392 -0.41675 -0.40487 -0.39666 -0.38584 -0.38172 -0.37186 -0.36911 -0.36387 -0.35346 -0.35116 -0.34365 -0.32469 -0.31241 -0.28528 -0.28414 -0.23438 -0.23037 -0.21128 -0.20711 -0.17611 -0.06586 -0.03925 -0.03587 0.00395 0.04588 0.05517 0.07454 0.08057 0.09724 0.10243 0.11089 0.11594 0.12418 0.13306 0.13496 0.14809 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-616.6987 -135.4038 -111.2817 -74.0995 -0.8747 0.2446 -75.9586 5.1673 -1143.6652 -914.7973 -134.0796 1.4731 -24.8716 -5.8045 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 0 0 192.13319999999993 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674288 0.000000 7.111877 1.409088 0.000000 8.406752 2.243174 1.295285 0.000000 2.349357 5.685003 6.548025 7.772500 0.000000 7.945603 1.488331 2.403651 2.460710 6.661705 0.000000 5.359284 1.411244 2.459369 3.563981 4.274021 2.589831 0.000000 9.006593 2.342528 2.315629 1.533120 7.980203 1.555179 3.732029 0.000000 5.394191 2.452962 3.751717 4.693512 3.737692 3.008839 1.420298 4.464836 0.000000 4.275712 2.465794 2.877015 4.161193 3.777313 3.874208 1.422308 4.756135 2.448911 0.000000 2.995742 4.260966 5.141065 6.353088 1.425540 5.280686 2.849734 6.565018 2.459113 2.451253 0.000000 4.392361 3.738404 4.909411 5.971010 2.434857 4.416216 2.450190 5.858658 1.407431 2.815302 1.418412 0.000000 2.923509 3.750780 4.281671 5.564212 2.507350 5.047875 2.458955 6.084872 2.831282 1.404689 1.423450 2.447635 0.000000 1.265813 6.688564 7.360497 8.634009 1.397836 7.806209 5.295098 9.025384 4.995518 4.487526 2.547273 3.778345 3.086560 0.000000 2.457558 8.085723 8.838572 10.099151 2.451136 9.109600 6.677180 10.403216 6.183831 5.979033 3.840751 4.845116 4.589035 1.530536 0.000000 8.121003 2.143863 3.146493 3.221226 6.678701 1.105368 2.929523 2.231667 3.023660 4.259262 5.359272 4.368870 5.301573 7.881466 9.112829 0.000000 8.117367 2.143335 3.148415 3.223341 6.677548 1.105252 2.928732 2.232419 3.026848 4.255380 5.358138 4.370641 5.298149 7.879082 9.110632 1.798080 0.000000 9.688508 3.111734 3.039669 2.143996 8.640229 2.235740 4.451604 1.102755 5.110923 5.471544 7.238736 6.496010 6.784288 9.696469 11.059234 3.016850 2.425641 0.000000 9.693136 3.113547 3.040563 2.144276 8.641884 2.235625 4.453275 1.102663 5.109200 5.476387 7.240445 6.495042 6.788520 9.699528 11.061918 2.424376 3.016118 1.789974 0.000000 6.423762 2.701140 4.107173 4.801478 4.597926 2.664671 2.191849 4.217295 1.094638 3.449128 3.442524 2.163523 3.925798 5.925244 7.000905 2.488126 2.496607 4.785474 4.780439 0.000000 4.715617 2.690683 2.521524 3.794514 4.671366 4.179001 2.173788 4.718086 3.435665 1.092813 3.442958 3.908086 2.169641 5.172499 6.698781 4.687203 4.681728 5.417502 5.424681 4.350558 0.000000 4.906451 4.614844 5.874919 6.856994 2.650672 5.046539 3.438716 6.563580 2.164265 3.913184 2.185557 1.097922 3.446848 4.045825 4.805213 4.864634 4.868213 7.152512 7.149810 2.473025 5.005941 0.000000 2.206185 4.637104 4.932605 6.227399 2.748416 6.012260 3.450412 6.926731 3.922505 2.174361 2.175121 3.433881 1.091259 2.793368 4.316115 6.304055 6.299411 7.620568 7.626284 5.016968 2.509499 4.346260 0.000000 3.222244 6.155707 7.161998 8.331047 1.023088 6.954089 4.770920 8.368018 3.948127 4.529641 2.078439 2.543179 3.384957 2.061804 2.504261 6.875302 6.875226 9.001178 9.001593 4.620976 5.503196 2.309873 3.752040 0.000000 3.184907 8.343147 9.172494 10.407488 2.758249 9.281557 6.941865 10.622440 6.325992 6.366364 4.132644 4.962887 5.021660 2.191313 1.106050 9.152201 9.324383 11.336003 11.196119 7.060548 7.145684 4.777900 4.867627 2.556814 0.000000 2.563465 8.836062 9.469864 10.752365 3.368138 9.947560 7.443983 11.173918 7.091044 6.592990 4.672393 5.801400 5.188613 2.148897 1.099283 9.993031 9.990780 11.837838 11.840857 7.964923 7.187179 5.852653 4.701756 3.573052 1.791861 0.000000 3.181563 8.343605 9.173696 10.408377 2.760922 9.281756 6.942610 10.622620 6.328672 6.365378 4.134222 4.966429 5.020591 2.190948 1.106068 9.326671 9.150219 11.193630 11.338343 7.064279 7.143548 4.783565 4.864674 2.562336 1.791249 1.791721 0.000000 2.3279578 0.2307083 0.2107573 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5778 LenP2D= 19374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.292746945127 -680.617579902115 0.675167043011 -681.187755610878 -0.570175708763 -681.448649776373 -0.260894165495 -681.502386513232 -0.053736736859 -681.557597093230 -0.055210579998 -681.561372361200 -0.003775267970 -681.562758881346 -0.001386520146 -681.562876149448 -0.000117268102 -681.562885929613 -0.000009780164 -681.562889739827 -0.000003810214 -681.562980677055 -0.000090937228 -681.562977620782 0.000003056273 -681.562981555809 -0.000003935027 -681.562981603122 -0.000000047313 -681.562981640679 -0.000000037557 -681.562981656845 -0.000000016166 -681.562981658426 -0.000000001581 -681.562981658523 -0.000000000097 -681.562981658523 0.000000000000 -681.562981659 20 6.789434066448e+02 -3.425358874295e+03 1.146500711799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.21063492e-01 -2.82038056e+00 -2.48573852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010371196 0.072279710 -0.002070474 -0.003691390 -0.027680394 -0.017659899 -0.050988526 0.023646610 0.016289909 0.059929374 0.014461677 -0.016710855 0.003567191 0.006421143 0.000343397 -0.002923028 -0.010075968 0.009696052 0.017245112 0.007732712 0.008704898 0.000859022 -0.010480011 0.003672123 0.004109535 -0.003977828 0.000291657 0.008690990 0.005548928 0.001281972 -0.018333714 -0.006125718 -0.001415224 -0.002072992 -0.000365559 -0.000969194 -0.008366363 0.013903586 -0.000905575 -0.001191224 -0.069579142 0.002624411 -0.018620347 0.002153015 -0.001519658 -0.002798983 0.002008449 0.000222630 0.000645138 -0.000038199 -0.003298850 -0.002449007 0.001891034 -0.000972067 -0.001496640 0.002507270 0.001648424 0.003266385 -0.003207493 0.000650343 0.001811788 -0.001358763 -0.000026593 -0.003263778 -0.005224225 -0.000291202 0.002780257 -0.005990025 -0.000009875 -0.002825011 -0.000185520 -0.000311274 0.001549747 -0.004468774 -0.003641715 0.003277549 0.000303234 0.000231940 0.000917718 -0.004099750 0.004144699 0.072279710 0.016093510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.577037634392 -681.577076823280 -0.000039188888 -681.577076519785 0.000000303495 -681.577077229385 -0.000000709600 -681.577077441103 -0.000000211718 -681.577077466446 -0.000000025344 -681.577077469945 -0.000000003499 -681.577077470460 -0.000000000515 -681.577077470495 -0.000000000035 -681.577077470472 0.000000000022 -681.577077470 10 6.783797919384e+02 -3.406425195482e+03 1.137340962373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.739868 -14.078750 -14.065669 -14.046689 -14.032284 -10.010737 -9.959806 -9.957162 -9.955631 -9.942386 -9.918400 -9.917346 -9.908605 -9.905884 -9.903505 -1.000394 -0.953150 -0.866550 -0.850779 -0.772676 -0.736411 -0.700114 -0.684946 -0.664330 -0.607754 -0.593960 -0.570353 -0.532345 -0.521880 -0.497523 -0.486703 -0.462695 -0.433925 -0.425398 -0.410678 -0.404978 -0.395878 -0.384782 -0.381586 -0.376118 -0.366815 -0.361957 -0.353530 -0.351232 -0.344018 -0.319282 -0.312776 -0.284021 -0.281267 -0.233931 -0.230707 -0.222931 -0.206026 -0.175392 -0.076796 -0.043692 -0.041784 0.002612 0.040690 0.051699 0.068430 0.076410 0.091988 0.096857 0.104620 0.110340 0.127689 0.130595 0.130892 0.142771 0.159730 0.161083 0.172068 0.175319 0.177693 0.196089 0.203335 0.206883 0.225099 0.228902 0.246980 0.249927 0.257182 0.260792 0.268779 0.269792 0.283280 0.293575 0.299421 0.302719 0.311765 0.327171 0.329281 0.335979 0.346370 0.349689 0.354103 0.366123 0.380961 0.388173 0.391407 0.399383 0.406051 0.411022 0.423290 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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 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|26 H 1S|2S|27 H 1S|2S 1.13252 0.85920 0.97345 0.86259 1.32420 1.03700 1.01645 0.44183 0.22267 0.38848 1.15929 0.83084 0.83338 0.73790 0.96874 0.88364 1.18992 0.12828 0.08061 0.42678 1.16030 0.82972 0.93810 0.83420 0.94393 0.98778 0.82690 0.03106 0.19173 0.25914 1.16020 0.82991 0.92290 0.83802 0.91380 1.00099 0.86963 0.07453 0.19980 0.25930 1.15915 0.83112 0.82410 0.74614 0.96870 0.98351 1.16630 0.11699 0.15737 0.48769 1.17430 0.81428 0.73494 0.63476 0.81823 0.86187 0.96459 0.07865 0.10608 0.22053 1.17435 0.81414 0.76506 0.29786 0.81051 0.95465 0.82257 -0.09439 -0.19328 0.19889 1.17437 0.81414 0.74081 0.66854 0.90679 0.76756 0.96061 0.12502 0.09673 0.25813 1.17432 0.81413 0.74649 0.53593 0.92252 0.91215 0.79911 0.06068 0.11080 0.27154 1.17433 0.81406 0.74823 0.57101 0.91999 0.93452 0.77264 0.05107 0.14135 0.24060 1.17437 0.81413 0.76342 0.30676 0.80586 0.95078 0.82090 -0.10654 -0.23976 0.20215 1.17433 0.81409 0.74432 0.56588 0.91858 0.91564 0.79451 0.15697 0.12027 0.26565 1.17436 0.81404 0.75064 0.56693 0.93399 0.93209 0.75647 0.04744 0.12048 0.23562 1.17457 0.81420 0.79301 0.24668 0.88790 0.84884 0.73290 0.07707 0.05072 0.16534 1.17419 0.81430 0.72476 0.72591 0.87816 0.93612 0.92386 0.17077 0.25097 0.20170 0.51285 0.24211 0.51283 0.24161 0.51065 0.23703 0.51068 0.23704 0.51728 0.24613 0.51055 0.21249 0.51569 0.26738 0.50473 0.18484 0.49854 0.19432 0.50532 0.25940 0.50489 0.22543 0.50527 0.25909 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 26 27 O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.258387 -0.239380 -0.002861 -0.069078 -0.441070 -0.408235 0.449640 -0.512709 -0.347662 -0.367800 0.507938 -0.470229 -0.332062 0.208778 -0.800733 0.245040 0.245561 0.252319 0.252283 0.236586 0.276962 0.216928 0.310426 0.307133 0.235281 0.269685 0.235647 0.00000 -1.70903706e-01 -3.00061231e+00 -3.17912737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4344 -7.6268 -0.0808 7.6396 -76.3462 -89.2154 -89.8716 -0.6793 0.2500 -0.0774 8.7982 -4.0710 -4.7272 -0.6793 0.2500 -0.0774 -41.7561 -18.1742 -3.9073 -6.3927 -128.4554 -3.2072 8.1876 2.9845 -1.8135 -1.6889 -5255.2359 -632.7598 -111.5932 -87.4862 -30.2691 9.3835 -2.8102 -33.4098 -3.5864 -1192.1384 -941.0622 -131.8747 -5.6274 -12.7937 -4.5150 0 -681.5770775 5.573E-9 5.647E-5 6.5412266,-3.0266557,-3.5145709,-0.5050613,0.1858584,-0.0575756 C01 [X(C10H12N4O1)] -0.1709037 -3.0006123 -0.0317913 @ -0.000047213 0.000050161 -0.000039513 -0.000135194 0.000024224 -0.000106202 -0.000174116 -0.000068278 0.000122873 0.000128386 -0.000031917 -0.000083578 -0.000006256 0.000050249 -0.000034244 0.000043491 0.000169301 -0.000042436 0.000130799 0.000032175 0.000012556 0.000021725 -0.000126334 0.000097097 -0.000054075 -0.000048543 0.000018173 -0.000056864 -0.000018239 -0.000037025 0.000019298 -0.000008722 0.000000036 0.000049581 0.000001053 0.000002605 0.000085323 -0.000021486 0.000004154 0.000024001 -0.000140043 0.000111552 -0.000050453 0.000013464 -0.000036056 -0.000014993 0.000008534 0.000000037 0.000033124 -0.000003009 0.000023292 -0.000003505 -0.000003013 0.000000220 0.000001009 0.000014136 -0.000020842 -0.000019368 0.000030118 0.000014219 -0.000014093 -0.000008468 0.000004775 0.000000891 0.000037352 -0.000001448 -0.000009176 0.000001793 0.000001806 -0.000006199 0.000003938 -0.000007299 0.000008777 0.000019009 0.000018442 0.000024283 -0.000007717 -0.000004858 0.000020818 0.000030262 -0.000018335 192.13319999999993 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000288296 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21786.inp" -scrdir="/scratch/" chk=000288296-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 000288296 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000178 0.000058 0.016851 0.004742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.1273797886 174 408 174 54 54 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 27 27 27 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 0 0 192.13319999999993 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674288 0.000000 7.111877 1.409088 0.000000 8.406751 2.243174 1.295286 0.000000 2.349357 5.685003 6.548025 7.772500 0.000000 7.945602 1.488331 2.403650 2.460710 6.661704 0.000000 5.359284 1.411245 2.459368 3.563981 4.274021 2.589831 0.000000 9.006592 2.342527 2.315629 1.533120 7.980203 1.555179 3.732028 0.000000 5.394191 2.452963 3.751716 4.693512 3.737692 3.008839 1.420299 4.464836 0.000000 4.275712 2.465794 2.877015 4.161193 3.777313 3.874208 1.422308 4.756134 2.448911 0.000000 2.995741 4.260967 5.141065 6.353088 1.425540 5.280686 2.849735 6.565018 2.459114 2.451254 0.000000 4.392361 3.738404 4.909410 5.971010 2.434857 4.416215 2.450190 5.858658 1.407431 2.815302 1.418412 0.000000 2.923508 3.750781 4.281671 5.564212 2.507350 5.047875 2.458955 6.084872 2.831283 1.404689 1.423450 2.447635 0.000000 1.265813 6.688564 7.360497 8.634008 1.397836 7.806209 5.295098 9.025383 4.995518 4.487526 2.547272 3.778345 3.086559 0.000000 2.457558 8.085723 8.838572 10.099151 2.451136 9.109599 6.677180 10.403215 6.183831 5.979034 3.840751 4.845117 4.589034 1.530537 0.000000 8.121003 2.143863 3.146493 3.221226 6.678701 1.105369 2.929523 2.231667 3.023660 4.259262 5.359273 4.368870 5.301573 7.881466 9.112830 0.000000 8.117367 2.143335 3.148414 3.223340 6.677548 1.105252 2.928732 2.232418 3.026849 4.255380 5.358139 4.370641 5.298149 7.879082 9.110632 1.798080 0.000000 9.688508 3.111734 3.039669 2.143995 8.640229 2.235740 4.451604 1.102755 5.110922 5.471544 7.238736 6.496010 6.784288 9.696469 11.059234 3.016849 2.425640 0.000000 9.693136 3.113547 3.040563 2.144276 8.641885 2.235626 4.453275 1.102663 5.109201 5.476387 7.240446 6.495042 6.788521 9.699528 11.061919 2.424376 3.016118 1.789974 0.000000 6.423762 2.701141 4.107173 4.801478 4.597926 2.664670 2.191850 4.217295 1.094638 3.449129 3.442525 2.163523 3.925799 5.925244 7.000906 2.488126 2.496607 4.785474 4.780440 0.000000 4.715617 2.690684 2.521525 3.794515 4.671365 4.179001 2.173787 4.718086 3.435666 1.092813 3.442959 3.908085 2.169641 5.172498 6.698781 4.687203 4.681729 5.417502 5.424682 4.350558 0.000000 4.906451 4.614845 5.874919 6.856994 2.650672 5.046540 3.438717 6.563580 2.164265 3.913185 2.185557 1.097922 3.446848 4.045825 4.805213 4.864635 4.868214 7.152512 7.149812 2.473025 5.005942 0.000000 2.206185 4.637104 4.932604 6.227399 2.748416 6.012259 3.450412 6.926731 3.922505 2.174361 2.175121 3.433881 1.091258 2.793369 4.316116 6.304055 6.299411 7.620568 7.626284 5.016968 2.509498 4.346261 0.000000 3.222243 6.155708 7.161998 8.331047 1.023088 6.954089 4.770920 8.368018 3.948128 4.529641 2.078438 2.543180 3.384957 2.061804 2.504260 6.875302 6.875227 9.001178 9.001594 4.620976 5.503196 2.309873 3.752040 0.000000 3.184908 8.343148 9.172494 10.407489 2.758250 9.281557 6.941866 10.622440 6.325992 6.366364 4.132644 4.962887 5.021660 2.191313 1.106050 9.152202 9.324384 11.336004 11.196120 7.060549 7.145684 4.777900 4.867628 2.556814 0.000000 2.563466 8.836063 9.469864 10.752366 3.368139 9.947561 7.443983 11.173919 7.091045 6.592991 4.672393 5.801401 5.188613 2.148898 1.099283 9.993032 9.990781 11.837838 11.840858 7.964924 7.187178 5.852653 4.701756 3.573053 1.791861 0.000000 3.181563 8.343605 9.173696 10.408377 2.760922 9.281756 6.942610 10.622620 6.328672 6.365377 4.134222 4.966429 5.020591 2.190948 1.106067 9.326671 9.150219 11.193630 11.338343 7.064280 7.143547 4.783564 4.864675 2.562335 1.791249 1.791722 0.000000 C10H12N4O 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 0 0 192.13319999999993 AuxInfo=1/0/N:15,12,13,9,10,8,6,14,11,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.2,15.1/rA:27O1NN2N2NCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;;s2;s2;s4s6;s7;s7;s5;s9s11;s10s11;s1s5;s14;s6;s6;s8;s8;s9;s10;s12;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3279579 0.2307083 0.2107573 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= 6555 NPrTT= 33762 LenC2= 5778 LenP2D= 19374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.300281144837 -680.569303970838 0.730977174000 -681.177775976630 -0.608472005792 -681.399055810869 -0.221279834239 -681.503456045399 -0.104400234529 -681.567711929624 -0.064255884225 -681.574044281742 -0.006332352118 -681.576840518447 -0.002796236705 -681.576977666875 -0.000137148428 -681.576997399216 -0.000019732342 -681.577006211302 -0.000008812086 -681.577009716647 -0.000003505345 -681.577075584373 -0.000065867726 -681.577075384985 0.000000199388 -681.577075774405 -0.000000389419 -681.577075828456 -0.000000054051 -681.577075876980 -0.000000048523 -681.577075883121 -0.000000006141 -681.577075883582 -0.000000000461 -681.577075883594 -0.000000000013 -681.577075883611 -0.000000000017 -681.577075884 21 6.783798008085e+02 -3.406425253455e+03 1.137340996975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 8.42D+02 2.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 3.66D+02 4.39D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 9.68D-01 1.41D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.14D-03 4.36D-03. 60 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 2.47D-07 6.02D-05. 10 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 1.25D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.92D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.393 4.775 134.951 -0.002 -0.028 68.264 502.687 24.865 307.903 0.099 -0.096 106.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.800S 2018-04-14T17:06:28.000+02:00 -18.73987 -14.07875 -14.06567 -14.04669 -14.03228 -10.01074 -9.95981 -9.95716 -9.95563 -9.94239 -9.91840 -9.91735 -9.90861 -9.90588 -9.90350 -1.00039 -0.95315 -0.86655 -0.85078 -0.77268 -0.73641 -0.70011 -0.68495 -0.66433 -0.60775 -0.59396 -0.57035 -0.53235 -0.52188 -0.49752 -0.48670 -0.46269 -0.43392 -0.42540 -0.41068 -0.40498 -0.39588 -0.38478 -0.38159 -0.37612 -0.36682 -0.36196 -0.35353 -0.35123 -0.34402 -0.31928 -0.31278 -0.28402 -0.28127 -0.23393 -0.23071 -0.22293 -0.20603 -0.17539 -0.07680 -0.04369 -0.04178 0.00261 0.04069 0.05170 0.06843 0.07641 0.09199 0.09686 0.10462 0.11034 0.12769 0.13060 0.13089 0.14277 0.15973 0.16108 0.17207 0.17532 0.17769 0.19609 0.20334 0.20688 0.22510 0.22890 0.24698 0.24993 0.25718 0.26079 0.26878 0.26979 0.28328 0.29358 0.29942 0.30272 0.31176 0.32717 0.32928 0.33598 0.34637 0.34969 0.35410 0.36612 0.38096 0.38817 0.39141 0.39938 0.40605 0.41103 0.42329 0.43199 0.44962 0.45426 0.48468 0.49001 0.49028 0.50579 0.52117 0.52637 0.53384 0.57139 0.57791 0.60745 0.61924 0.63044 0.63583 0.65206 0.67846 0.68078 0.70394 0.73167 0.76348 0.78405 0.80974 0.82466 0.85969 0.88300 0.88989 0.91157 0.92361 0.92897 0.95468 0.96536 0.97685 1.00335 1.02021 1.03732 1.04523 1.06350 1.08697 1.12153 1.15261 1.15803 1.18371 1.20929 1.23026 1.29288 1.31649 1.36101 1.38474 1.45777 1.47601 1.54406 1.67263 22.27730 22.40874 22.48598 22.56011 22.57254 22.60140 22.60631 22.62394 22.72031 22.77408 31.30807 31.48069 31.51473 31.54095 41.54106 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 26 27 O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.258387 -0.239377 -0.002860 -0.069080 -0.441076 -0.408238 0.449642 -0.512708 -0.347666 -0.367803 0.507948 -0.470230 -0.332065 0.208780 -0.800735 0.245040 0.245562 0.252318 0.252284 0.236588 0.276962 0.216928 0.310425 0.307134 0.235283 0.269684 0.235646 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 N N N N C C C C C C C C C C -0.258387 -0.239377 -0.002860 -0.069080 -0.133942 0.082363 0.449642 -0.008106 -0.111078 -0.090841 0.507948 -0.253301 -0.021641 0.208780 -0.060122 0.00000 1.62122872e-01 3.00125861e+00 7.28567671e-03 2.77392715e+02 4.77538457e+00 1.34951157e+02 -2.09901541e-03 -2.79728495e-02 6.82644697e+01 -85.3228 -5.5043 0.0004 0.0007 0.0009 4.1583 9.1185 38.7924 55.1784 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 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|A|A|A|A|A|A -85.3223 38.7909 55.1126 77.4230 97.8868 99.6076 138.6565 182.5488 195.5351 250.7468 323.4053 373.9776 405.2194 410.9688 444.4898 497.9863 522.9971 556.5138 580.2475 630.9347 634.9635 677.1072 722.9203 779.2930 790.5770 805.0756 821.2417 829.4311 866.6377 867.9348 924.7258 928.8717 966.2310 983.0062 995.2730 1000.6854 1010.9619 1028.6495 1041.4358 1061.1184 1131.4457 1140.0043 1191.9792 1212.8116 1218.8956 1255.0487 1263.5486 1296.0252 1311.5290 1359.7843 1370.3459 1374.6244 1407.1309 1428.2094 1449.5397 1461.4360 1468.0252 1492.7564 1503.3699 1515.7139 1587.6313 1631.9013 1632.5021 2985.4758 2988.7911 3033.8288 3042.5871 3070.2823 3095.0870 3110.9830 3135.3132 3156.4627 3175.9297 3198.2777 3520.7027 1.0538 4.4936 5.0901 4.1922 4.4082 5.4758 1.9050 5.1517 5.3492 5.1053 5.8745 5.3876 4.3721 3.0490 4.9189 4.4824 2.4691 4.4826 3.0426 7.0447 1.1767 5.9688 3.7277 7.2361 6.0603 1.4133 4.8281 1.2263 1.4361 8.7563 1.3830 6.7319 6.2551 1.7585 3.0113 1.3087 2.3594 1.6513 5.9031 1.5310 1.3187 1.1628 1.1382 1.1002 3.1318 1.4903 1.8639 1.4335 1.4475 3.4218 5.1466 1.3174 4.8314 3.4509 1.1715 1.1441 1.0471 1.1207 1.9846 3.0529 5.5706 5.3243 5.9635 1.0384 1.0569 1.0602 1.1091 1.0984 1.1073 1.0894 1.0978 1.0939 1.0900 1.0958 1.0764 0.0045 0.0040 0.0091 0.0148 0.0249 0.0320 0.0216 0.1011 0.1205 0.1891 0.3620 0.4440 0.4230 0.3034 0.5726 0.6549 0.3979 0.8180 0.6036 1.6523 0.2795 1.6123 1.1478 2.5891 2.2317 0.5397 1.9185 0.4970 0.6355 3.8864 0.6968 3.4222 3.4407 1.0011 1.7574 0.7721 1.4208 1.0295 3.7722 1.0157 0.9946 0.8904 0.9528 0.9535 2.7414 1.3831 1.7533 1.4187 1.4669 3.7278 5.6942 1.4667 5.6363 4.1473 1.4502 1.4397 1.3296 1.4713 2.6428 4.1323 8.2728 8.3541 9.3640 5.4530 5.5623 5.7494 6.0493 6.1007 6.2495 6.2121 6.3580 6.4213 6.4778 6.6041 7.8609 0.0002 0.9168 0.7881 10.9084 0.7686 0.2406 0.0759 16.3398 0.0109 0.8589 0.1330 1.2331 9.9007 0.0330 0.6122 6.5965 28.0611 4.4166 0.2290 3.9976 62.8187 5.5494 0.3396 2.5148 73.3817 52.6016 0.7382 0.3303 62.6482 140.9869 0.7970 17.8463 37.1714 38.9023 2.8760 0.9206 40.6752 7.9005 138.6669 0.5672 36.5956 2.7168 0.6098 0.0365 61.8405 66.8791 63.9249 25.3598 52.8925 191.6485 41.8212 80.2798 74.4459 62.3341 32.4138 43.9336 19.7666 46.6913 104.4063 479.7663 63.6187 138.5636 26.8211 10.9818 26.3396 32.4721 15.9393 16.6759 19.2921 25.6516 7.4643 14.4159 0.2390 5.6993 11.1166 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 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