Gaussian 09 GINC-KIMIK2025 CBGUSER 000217638 EM64L-G09RevD.01 30-Nov-2017 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 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24915.inp" -scrdir="/scratch/" chk=000217638.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 000217638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 8 3 6 8 21 22 5 6 9 7 10 13 14 8 15 16 11 17 12 18 12 19 20 1.2075 1.4188 1.4986 1.4346 1.0232 1.0251 1.4092 1.506 1.3972 1.4971 1.3984 1.1108 1.1199 1.5233 1.1131 1.1129 1.3995 1.0883 1.3993 1.0888 1.3976 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 21 5 5 6 4 4 7 2 2 2 4 4 13 5 5 5 8 8 15 1 1 2 4 4 11 5 5 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 8 21 22 22 6 9 9 7 10 10 4 13 14 13 14 14 8 15 16 15 16 16 2 7 7 11 17 17 12 18 18 12 19 19 11 20 20 117.603 114.0811 119.4459 112.1955 108.4526 108.1909 118.1811 120.0553 121.7424 118.0423 119.9645 121.9931 113.1676 110.6447 106.5152 111.3174 108.7744 106.0353 112.024 110.194 111.8983 109.4793 107.9649 105.0131 122.5539 122.3546 114.8202 119.7656 120.4646 119.7698 119.7204 120.3112 119.9682 120.1863 119.8019 120.0117 120.3068 119.7155 119.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 3 3 3 8 8 8 3 3 6 6 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 5 5 15 15 16 16 4 4 17 17 5 5 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 6 6 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 21 22 21 22 4 13 14 4 13 14 1 7 1 7 7 10 7 10 2 13 14 2 13 14 11 17 11 17 8 15 16 8 15 16 12 18 12 18 1 2 1 2 1 2 12 19 12 19 11 20 11 20 10 20 10 20 -34.5281 84.9166 112.75 -127.8054 116.4974 -9.2199 -124.0292 -28.9803 -154.6976 90.4931 27.7997 -158.0575 174.426 -11.4312 -1.9085 178.1578 179.7353 -0.1985 36.3332 161.6893 -81.8341 -145.3398 -19.9836 96.493 0.3376 -179.7708 -177.9587 1.933 -39.0763 83.0685 -160.488 140.8561 -96.9992 19.4443 -0.0982 179.7376 179.9707 -0.1935 -140.3499 45.4943 97.0982 -77.0575 -16.7013 169.143 -0.1811 179.936 179.9265 0.0436 0.2556 -179.9536 -179.5808 0.21 -0.1165 -179.9067 179.7661 -0.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4088 LenP2D= 14647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.77D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00530 0.00717 0.00875 0.01315 0.01493 0.01614 0.02101 0.02107 0.02108 0.02112 0.02117 0.02122 0.02780 0.03866 0.04605 0.05292 0.06571 0.06716 0.09872 0.10440 0.10783 0.11707 0.13213 0.15818 0.15999 0.16001 0.16016 0.16293 0.21969 0.22057 0.22533 0.23309 0.23485 0.24098 0.24548 0.27442 0.28714 0.30906 0.31468 0.32094 0.32274 0.32336 0.32591 0.33399 0.34903 0.34927 0.34987 0.35001 0.39069 0.41505 0.41751 0.43330 0.43787 0.44921 0.45869 0.46519 0.50190 0.66753 0.78860 RFO step: Lambda=-1.92753628D-07. 1 2 3 0.00160439 0.00000168 0.00000000 0.00000335 0.00000312 0.00000312 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.40428 2.71226 2.79580 2.62425 1.95178 1.95308 2.67993 2.87053 2.67359 2.86987 2.67564 2.08499 2.10130 2.89057 2.09985 2.08543 2.66845 2.07303 2.66825 2.07254 2.67325 2.07003 2.07019 2.00509 2.07422 2.17286 1.90967 1.88652 1.90527 2.08443 2.09273 2.10597 2.08495 2.08254 2.11551 1.95109 1.87276 1.91011 1.93213 1.93717 1.85712 2.01025 1.92225 1.94943 1.86470 1.86184 1.84610 2.11946 2.13536 2.02777 2.10329 2.08794 2.09194 2.10684 2.08401 2.09234 2.08945 2.09544 2.09823 2.09137 2.09474 2.09706 -1.82232 2.38794 1.57219 -0.50074 2.81293 0.69144 -1.31682 -0.59784 -2.71934 1.55558 -0.09876 3.00641 -2.96132 0.14385 0.01840 3.13993 -3.11220 0.00933 0.49588 2.58274 -1.64216 -2.65679 -0.56993 1.48835 0.00484 -3.13181 -3.12562 0.02092 -0.48676 1.62310 -2.61412 2.67527 -1.49805 0.54791 -0.01566 3.12746 3.10552 -0.03455 -2.77044 0.40794 1.37181 -1.73300 -0.59653 2.58185 -0.01283 3.14107 3.12380 -0.00548 0.00774 -3.13965 -3.13539 0.00041 0.00655 -3.12924 3.13581 0.00002 0.00023 -0.00003 0.00002 -0.00011 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00007 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00037 -0.00012 -0.00002 -0.00025 -0.00012 -0.00007 -0.00014 0.00006 0.00000 0.00007 0.00005 -0.00005 0.00005 -0.00011 -0.00007 0.00004 -0.00012 -0.00004 -0.00012 -0.00003 0.00003 -0.00001 -0.00002 0.00030 0.00000 -0.00036 0.00040 0.00035 0.00003 -0.00039 0.00007 0.00031 0.00001 0.00000 -0.00001 -0.00022 0.00008 0.00027 0.00026 -0.00044 0.00010 -0.00033 -0.00004 -0.00010 0.00037 0.00002 0.00014 -0.00001 -0.00004 0.00004 -0.00007 -0.00006 0.00014 -0.00006 -0.00004 0.00010 0.00003 0.00008 -0.00011 0.00003 0.00008 -0.00011 0.00072 0.00025 0.00103 0.00057 -0.00133 -0.00157 -0.00186 -0.00160 -0.00184 -0.00213 0.00006 -0.00020 0.00031 0.00004 -0.00075 -0.00066 -0.00035 -0.00026 0.00191 0.00203 0.00204 0.00151 0.00163 0.00164 0.00010 0.00016 0.00050 0.00056 -0.00077 -0.00055 -0.00047 -0.00086 -0.00064 -0.00056 0.00022 0.00011 0.00031 0.00020 0.00085 0.00112 0.00084 0.00111 0.00051 0.00078 0.00012 0.00008 0.00006 0.00002 0.00000 0.00000 0.00011 0.00011 -0.00016 -0.00017 -0.00012 -0.00012 0.00003 -0.00001 0.00009 -0.00002 0.00009 0.00006 0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 0.00023 -0.00033 -0.00026 -0.00051 -0.00008 -0.00013 0.00001 0.00011 -0.00011 0.00004 0.00007 0.00001 0.00002 -0.00018 0.00020 -0.00014 0.00009 -0.00016 0.00011 -0.00010 0.00011 -0.00001 0.00009 -0.00008 -0.00003 0.00011 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00101 -0.00047 -0.00114 -0.00060 -0.00061 -0.00088 -0.00090 -0.00037 -0.00064 -0.00066 -0.00041 -0.00034 -0.00064 -0.00057 -0.00047 -0.00026 -0.00027 -0.00007 0.00095 0.00112 0.00127 0.00075 0.00093 0.00107 0.00003 0.00001 0.00023 0.00021 -0.00044 -0.00032 -0.00021 -0.00064 -0.00053 -0.00042 -0.00001 0.00011 0.00020 0.00031 0.00101 0.00095 0.00090 0.00083 0.00076 0.00069 0.00008 0.00007 0.00011 0.00010 0.00012 0.00012 0.00001 0.00001 -0.00016 -0.00016 -0.00015 -0.00015 0.00040 -0.00014 0.00008 -0.00027 -0.00004 -0.00001 -0.00012 0.00005 -0.00003 0.00009 0.00001 -0.00005 0.00002 -0.00010 -0.00006 0.00001 -0.00010 -0.00005 -0.00011 -0.00003 0.00002 -0.00002 -0.00002 0.00044 0.00023 -0.00069 0.00013 -0.00016 -0.00004 -0.00052 0.00008 0.00043 -0.00011 0.00004 0.00007 -0.00022 0.00010 0.00009 0.00047 -0.00059 0.00018 -0.00050 0.00007 -0.00020 0.00048 0.00001 0.00022 -0.00008 -0.00006 0.00014 -0.00011 -0.00005 0.00016 -0.00011 -0.00001 0.00012 0.00004 0.00010 -0.00015 0.00006 0.00010 -0.00016 -0.00029 -0.00022 -0.00010 -0.00003 -0.00193 -0.00244 -0.00276 -0.00197 -0.00248 -0.00280 -0.00035 -0.00054 -0.00033 -0.00053 -0.00122 -0.00092 -0.00063 -0.00033 0.00286 0.00315 0.00331 0.00226 0.00256 0.00271 0.00013 0.00016 0.00073 0.00077 -0.00121 -0.00087 -0.00068 -0.00151 -0.00117 -0.00098 0.00021 0.00021 0.00051 0.00051 0.00187 0.00206 0.00174 0.00194 0.00127 0.00147 0.00020 0.00015 0.00017 0.00011 0.00012 0.00012 0.00012 0.00012 -0.00032 -0.00033 -0.00027 -0.00028 2.40468 2.71213 2.79587 2.62398 1.95175 1.95307 2.67981 2.87058 2.67355 2.86996 2.67564 2.08495 2.10132 2.89046 2.09980 2.08544 2.66835 2.07298 2.66814 2.07251 2.67327 2.07001 2.07017 2.00554 2.07445 2.17217 1.90980 1.88635 1.90522 2.08390 2.09282 2.10640 2.08484 2.08258 2.11559 1.95087 1.87286 1.91020 1.93260 1.93659 1.85731 2.00975 1.92232 1.94923 1.86519 1.86185 1.84632 2.11938 2.13530 2.02790 2.10318 2.08790 2.09210 2.10673 2.08400 2.09245 2.08950 2.09554 2.09808 2.09143 2.09484 2.09690 -1.82261 2.38772 1.57209 -0.50077 2.81100 0.68900 -1.31959 -0.59981 -2.72182 1.55279 -0.09910 3.00587 -2.96165 0.14332 0.01718 3.13901 -3.11283 0.00900 0.49874 2.58590 -1.63885 -2.65453 -0.56737 1.49106 0.00497 -3.13164 -3.12489 0.02168 -0.48797 1.62223 -2.61480 2.67377 -1.49922 0.54693 -0.01545 3.12767 3.10603 -0.03404 -2.76858 0.41000 1.37355 -1.73105 -0.59526 2.58332 -0.01263 3.14122 3.12397 -0.00536 0.00786 -3.13953 -3.13527 0.00053 0.00623 -3.12957 3.13554 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000030 0.008257 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.920613e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 8 3 6 8 21 22 5 6 9 7 10 13 14 8 15 16 11 17 12 18 12 19 20 1.2723 1.4353 1.4795 1.3887 1.0328 1.0335 1.4182 1.519 1.4148 1.5187 1.4159 1.1033 1.112 1.5296 1.1112 1.1036 1.4121 1.097 1.412 1.0967 1.4146 1.0954 1.0955 -DE/DX = 0.0002|-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 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 3 3 6 2 2 21 5 5 6 4 4 7 2 2 2 4 4 13 5 5 5 8 8 15 1 1 2 4 4 11 5 5 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 8 21 22 22 6 9 9 7 10 10 4 13 14 13 14 14 8 15 16 15 16 16 2 7 7 11 17 17 12 18 18 12 19 19 11 20 20 114.8834 118.8441 124.4958 109.4161 108.0895 109.1636 119.4288 119.9049 120.6633 119.459 119.3208 121.2099 111.789 107.3013 109.4412 110.7028 110.9918 106.4054 115.1791 110.137 111.6939 106.8396 106.6754 105.7739 121.436 122.3471 116.1825 120.5098 119.6304 119.8592 120.7132 119.4048 119.882 119.7168 120.0597 120.2198 119.8269 120.0195 120.1527 -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 = 0.0001|-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 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 6 6 8 8 3 3 3 8 8 8 3 3 6 6 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 5 5 15 15 16 16 4 4 17 17 5 5 18 18 9 9 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 6 6 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 21 22 21 22 4 13 14 4 13 14 1 7 1 7 7 10 7 10 2 13 14 2 13 14 11 17 11 17 8 15 16 8 15 16 12 18 12 18 1 2 1 2 1 2 12 19 12 19 11 20 11 20 10 20 10 -104.4113 136.8188 90.0798 -28.6901 161.1693 39.6166 -75.4485 -34.254 -155.8066 89.1283 -5.6585 172.2546 -169.6709 8.2422 1.054 179.9049 -178.3161 0.5348 28.4119 147.9803 -94.0891 -152.2229 -32.6544 85.2762 0.2774 -179.4393 -179.0849 1.1984 -27.8895 92.9967 -149.7782 153.282 -85.8318 31.3932 -0.8971 179.1902 177.9331 -1.9796 -158.7346 23.373 78.5989 -99.2934 -34.1786 147.9291 -0.7353 179.9702 178.9807 -0.3138 0.4433 -179.8889 -179.6445 0.0234 0.3754 -179.292 179.6687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13245 0.85922 0.97551 0.82602 1.12956 1.24971 1.03152 0.27080 0.37276 0.32719 1.15933 0.83097 0.83234 0.70318 0.99585 0.93246 1.09303 0.21432 0.06387 0.30802 1.15945 0.83094 0.85719 0.78014 0.99610 1.05324 0.97761 0.25512 0.32784 0.25641 1.17433 0.81387 0.75448 0.38780 0.90071 0.91946 0.79463 -0.06790 -0.17423 0.18502 1.17434 0.81389 0.75540 0.37674 0.90729 0.91604 0.78536 -0.06647 -0.19375 0.16581 1.17430 0.81413 0.72737 0.70601 0.81681 0.89962 0.93240 0.08902 0.19060 0.23561 1.17418 0.81411 0.72122 0.71591 0.87381 0.92061 0.92423 0.10348 0.20938 0.22263 1.17452 0.81405 0.79348 0.23570 0.87754 0.85001 0.76781 0.09059 0.05313 0.13628 1.17435 0.81403 0.75216 0.53218 0.91251 0.94136 0.77975 0.06739 0.20872 0.23770 1.17436 0.81402 0.75357 0.53492 0.91024 0.94467 0.77712 0.06815 0.21692 0.23276 1.17438 0.81414 0.75537 0.51453 0.92355 0.92548 0.77426 0.11787 0.00740 0.22941 1.17439 0.81413 0.75625 0.51213 0.92615 0.92483 0.76991 0.12500 -0.00430 0.23249 0.51031 0.25896 0.50688 0.25132 0.50245 0.25203 0.50398 0.23788 0.52020 0.24010 0.51910 0.23318 0.51903 0.24722 0.51878 0.24684 0.50594 0.21813 0.50506 0.20487 -3.5254 3.4724 1.6476 5.2155 -79.4007 -59.0539 -71.8667 11.2217 6.9339 -2.7069 -9.2936 11.0532 -1.7596 11.2217 6.9339 -2.7069 -64.7724 9.4221 1.0439 0.0342 31.4069 6.5264 3.9862 -1.0320 -2.6578 -7.0165 -1830.7786 -611.0361 -169.2375 92.1919 86.7347 39.0999 -10.3875 -9.5902 -3.5202 -372.3852 -359.6889 -141.6638 -11.4523 0.3884 -1.3168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321669 0.000000 2.752444 1.435269 0.000000 4.204412 2.482868 3.764180 0.000000 3.735905 2.841321 4.272474 1.418155 0.000000 3.690868 1.479472 2.456788 1.519017 2.536824 0.000000 2.457844 2.478451 3.805316 2.536911 1.518670 2.911498 0.000000 1.272290 1.388694 2.431371 2.939134 2.573466 2.538595 1.529622 0.000000 5.590156 3.756228 4.882040 1.414801 2.452236 2.549732 3.838479 4.335480 0.000000 4.886837 4.232037 5.653970 2.445910 1.415885 3.835138 2.557247 3.847790 2.816914 0.000000 6.418555 4.897750 6.131436 2.454418 2.838768 3.848789 4.356987 5.196831 1.412083 2.445771 0.000000 6.122061 5.087565 6.454497 2.831664 2.457755 4.350630 3.855098 4.998981 2.444499 1.411978 1.414623 0.000000 4.405373 2.092149 2.550935 2.170194 3.397513 1.103331 3.908250 3.368730 2.711333 4.573621 4.097915 4.857455 0.000000 4.125907 2.126125 2.851029 2.180377 3.101630 1.111959 3.343433 3.053142 3.051968 4.360767 4.325720 4.856460 1.773922 0.000000 2.871733 3.030648 4.255339 3.082354 2.168648 3.336764 1.111194 2.135248 4.336717 3.051863 4.836556 4.315850 4.424827 3.407500 0.000000 2.603584 3.309099 4.528580 3.413200 2.182480 3.915342 1.103560 2.127521 4.599888 2.734053 4.888616 4.125067 4.837628 4.433222 1.766154 0.000000 6.193999 4.109734 4.991183 2.177093 3.444244 2.754670 4.712616 4.961083 1.096999 3.913849 2.177118 3.438712 2.517241 3.137992 5.178379 5.545943 0.000000 5.027106 4.864077 6.276311 3.438112 2.175410 4.710398 2.762993 4.185898 3.913628 1.096741 3.439562 2.177055 5.520370 5.205339 3.149749 2.534432 5.010529 0.000000 7.483718 5.866741 7.023994 3.445748 3.934174 4.726186 5.452346 6.258674 2.177960 3.440187 1.095411 2.181963 4.806438 5.148987 5.909128 5.966276 2.506947 4.346833 0.000000 7.028483 6.147814 7.521708 3.927142 3.448239 5.446106 4.732972 5.965621 3.438915 2.177503 2.181314 1.095495 5.933351 5.931697 5.142509 4.833064 4.345960 2.506464 2.516238 0.000000 3.075085 2.027888 1.032839 4.172619 4.674917 3.027602 4.289293 2.902971 5.181973 5.972881 6.384124 6.720196 2.875691 3.651487 4.924253 4.858712 5.256778 6.584069 7.233632 7.756681 0.000000 2.386969 2.012303 1.033526 4.466618 4.747795 3.216783 3.964124 2.496850 5.695921 6.134207 6.895882 7.080937 3.500596 3.414973 4.251510 4.593491 5.888361 6.626272 7.841217 8.129809 1.683972 0.000000 2.0834908 0.6544105 0.5124413 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4072 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.97D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.718863948575 -532.643112861700 0.075751086875 -532.882991558472 -0.239878696773 -532.926697707606 -0.043706149134 -532.951218295418 -0.024520587811 -532.952742675318 -0.001524379900 -532.952852811734 -0.000110136416 -532.952867997277 -0.000015185543 -532.952868739888 -0.000000742612 -532.952831198014 0.000037541874 -532.952831199386 -0.000000001372 -532.952831331971 -0.000000132585 -532.952831381008 -0.000000049037 -532.952831394664 -0.000000013656 -532.952831395161 -0.000000000497 -532.952831395199 -0.000000000037 -532.952831395190 0.000000000009 -532.952831395 17 5.308570534419e+02 -2.593019861668e+03 8.537905336637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38700415e+00 1.36615869e+00 6.48221384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.053693206 -0.036592019 -0.033313473 -0.018189208 -0.009302711 -0.015160867 0.012439251 0.013858997 0.009782083 0.003857766 0.001679019 -0.000285935 0.001442628 -0.001002955 0.001865439 0.006074839 -0.000251174 0.017641478 -0.000739870 -0.011744845 0.006160526 -0.036976307 0.035756137 0.036105930 -0.001365770 0.005387659 -0.000386623 -0.001561094 -0.004075234 -0.001208162 -0.009109412 0.006895586 -0.001947487 -0.009633146 -0.006665904 -0.002551394 0.002952961 -0.005044789 -0.001032742 -0.002041869 0.002073396 -0.003719218 0.001790272 0.002562524 -0.000450373 0.001781833 0.006950088 0.000492840 0.000594555 0.005796259 0.000201519 0.000877911 -0.004828116 -0.000148263 -0.004009457 0.002211596 -0.001224884 -0.003817331 -0.001768769 -0.001209627 -0.006922862 -0.001355446 -0.009427140 0.008861106 -0.000539297 -0.000183626 0.053693206 0.013306339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.977708401685 -532.977779310882 -0.000070909197 -532.977774943750 0.000004367132 -532.977780172953 -0.000005229203 -532.977832010929 -0.000051837976 -532.977832133545 -0.000000122616 -532.977832145800 -0.000000012255 -532.977832175184 -0.000000029385 -532.977832179025 -0.000000003841 -532.977832179504 -0.000000000479 -532.977832179518 -0.000000000014 -532.977832179525 -0.000000000007 -532.977832180 12 5.303676147151e+02 -2.575205919798e+03 8.451275673746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.731611 -14.059652 -14.021786 -9.999346 -9.948978 -9.926205 -9.925802 -9.917265 -9.915158 -9.913951 -9.913656 -9.913004 -0.957975 -0.894732 -0.800359 -0.758712 -0.713995 -0.694257 -0.660868 -0.617735 -0.561469 -0.549672 -0.503417 -0.475213 -0.467882 -0.449006 -0.419392 -0.418041 -0.410135 -0.394791 -0.390119 -0.374135 -0.362503 -0.346711 -0.331927 -0.313340 -0.307699 -0.305117 -0.240729 -0.231660 -0.227724 -0.202836 -0.195126 -0.048137 -0.043886 -0.022495 0.050220 0.075084 0.082623 0.091708 0.102216 0.112477 0.124590 0.130822 0.136707 0.145769 0.147100 0.161020 0.169358 0.180082 0.187602 0.195426 0.220231 0.233889 0.238038 0.248310 0.250443 0.278023 0.283162 0.305405 0.314304 0.315727 0.330812 0.342773 0.354813 0.358313 0.369561 0.384097 0.390161 0.397202 0.402670 0.412506 0.416176 0.426843 0.432010 0.456104 0.459476 0.464250 0.497760 0.510642 0.518160 0.528010 0.543708 0.599166 0.611426 0.615655 0.624255 0.642325 0.682450 0.695027 0.718264 0.725469 0.748947 0.790852 0.833538 0.847889 0.880620 0.904520 0.911186 0.918648 0.939038 0.964210 0.968403 0.987411 1.018786 1.029153 1.073918 1.095516 1.137099 1.194494 1.220674 1.260989 1.284028 1.355913 1.371281 1.453348 1.482506 1.682881 22.290340 22.455155 22.525804 22.571874 22.607451 22.641736 22.680825 22.689991 22.781623 31.418909 31.468719 41.562485 29.117930 22.047253 22.049947 15.957417 15.957090 15.954811 15.953886 15.954751 15.954756 15.955874 15.956080 15.954969 2.215340 2.356940 1.526290 1.730357 1.563611 1.776319 1.666589 1.587532 1.531062 1.521134 1.550121 1.310590 1.157151 1.383843 1.364480 1.398643 1.317299 1.436791 1.074167 1.236595 1.366236 2.132938 1.204867 1.601366 1.433125 1.382695 1.780967 1.243341 1.307328 2.269348 1.941980 1.382246 1.459121 2.118468 1.679641 1.702410 1.519742 1.339596 1.374332 1.347670 1.302885 1.344455 1.324916 1.456747 1.327140 1.579106 1.377310 1.572342 1.427192 0.863482 1.545398 1.221178 1.409934 1.557723 1.256452 1.236126 1.854912 1.593339 1.480559 2.001319 1.361643 2.029330 1.872343 1.770990 1.490438 2.062013 1.915348 1.713124 1.789905 2.392776 2.123520 1.827775 2.193120 1.871356 2.064998 1.989858 1.925393 1.887164 3.036333 1.940745 2.450448 2.039251 2.462937 1.896571 2.515527 2.163439 2.434576 2.630354 2.208367 2.602367 2.247151 2.649425 2.614931 2.691398 2.929976 2.813915 2.912969 3.016565 2.944041 2.896303 2.714715 3.062497 2.995897 2.970227 2.648035 2.708359 2.594771 2.610646 3.061076 3.349125 2.742593 3.146975 3.068002 2.887029 3.354380 5.189908 57.411400 57.404145 57.409271 57.404270 57.400887 57.398950 57.391941 57.392468 57.384169 80.086610 80.059381 105.844301 5.303676147151D+02 PT2168.600S 2017-11-30T09:13:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C H H H H H H H H H H -0.174730 -0.133379 -0.494043 0.311842 0.365356 -0.585876 -0.679567 0.206888 -0.420148 -0.426744 -0.236380 -0.230963 0.230725 0.241803 0.245517 0.258143 0.239697 0.247719 0.233749 0.234387 0.275933 0.290071 0.00000 -9.92620 -9.92580 -9.91727 -9.91516 -9.91395 -9.91366 -9.91300 -0.95797 -0.89473 -0.80036 -0.75871 -0.71399 -0.69426 -0.66087 -0.61773 -0.56147 -0.54967 -0.50342 -0.47521 -0.46788 -0.44901 -0.41939 -0.41804 -0.41014 -0.39479 -0.39012 -0.37413 -0.36250 -0.34671 -0.33193 -0.31334 -0.30770 -0.30512 -0.24073 -0.23166 -0.22772 -0.20284 -0.19513 -0.04814 -0.04389 -0.02250 0.05022 0.07508 0.08262 0.09171 0.10222 0.11248 0.12459 0.13082 0.13671 0.14577 0.14710 0.16102 0.16936 0.18008 0.18760 0.19543 0.22023 0.23389 0.23804 0.24831 0.25044 0.27802 0.28316 0.30540 0.31430 0.31573 0.33081 0.34277 0.35481 0.35831 0.36956 0.38410 0.39016 0.39720 0.40267 0.41251 0.41618 0.42684 0.43201 0.45610 0.45948 0.46425 0.49776 0.51064 0.51816 0.52801 0.54371 0.59917 0.61143 0.61565 0.62425 0.64232 0.68245 0.69503 0.71826 0.72547 0.74895 0.79085 0.83354 0.84789 0.88062 0.90452 0.91119 0.91865 0.93904 0.96421 0.96840 0.98741 1.01879 1.02915 1.07392 1.09552 1.13710 1.19449 1.22067 1.26099 1.28403 1.35591 1.37128 1.45335 1.48251 1.68288 22.29034 22.45515 22.52580 22.57187 22.60745 22.64174 22.68082 22.68999 22.78162 31.41891 31.46872 41.56248 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 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 -18.73161 -14.05965 -14.02179 -9.99935 -9.94898 -9.92620 -9.92580 -9.91727 -9.91516 -9.91395 -9.91366 -9.91300 -0.95797 -0.89473 -0.80036 -0.75871 -0.71399 -0.69426 -0.66087 -0.61773 -0.56147 -0.54967 -0.50342 -0.47521 -0.46788 -0.44901 -0.41939 -0.41804 -0.41014 -0.39479 -0.39012 -0.37413 -0.36250 -0.34671 -0.33193 -0.31334 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85920 0.97126 0.86049 1.07715 1.25139 1.04810 0.27132 0.42457 0.38844 1.15925 0.83107 0.82832 0.67972 0.92159 0.94452 1.18068 0.11536 0.08038 0.40981 1.15948 0.83093 0.85551 0.79519 0.86537 1.12314 1.02616 0.14759 0.44348 0.26870 1.17436 0.81388 0.75185 0.42754 0.90183 0.91056 0.78402 -0.08472 -0.17217 0.20192 1.17438 0.81392 0.75288 0.41114 0.90111 0.91015 0.77700 -0.06472 -0.17361 0.18798 1.17429 0.81415 0.73248 0.67172 0.80414 0.90353 0.94284 0.07479 0.14216 0.21874 1.17419 0.81413 0.72210 0.69894 0.86011 0.91692 0.93294 0.08055 0.20285 0.22713 1.17454 0.81412 0.78930 0.23623 0.88695 0.84430 0.74902 0.09168 0.07074 0.17697 1.17438 0.81405 0.75153 0.54994 0.91019 0.93684 0.76811 0.04567 0.19960 0.24657 1.17439 0.81405 0.75239 0.54731 0.90924 0.93694 0.76767 0.04132 0.20319 0.24335 1.17441 0.81417 0.75535 0.52591 0.92756 0.91646 0.76102 0.11706 0.00377 0.24017 1.17442 0.81416 0.75563 0.52512 0.92684 0.91804 0.75890 0.10999 0.01014 0.24122 0.51188 0.24612 0.50960 0.24554 0.50351 0.24414 0.50645 0.23424 0.51585 0.24889 0.51576 0.24536 0.51572 0.25352 0.51575 0.25330 0.49796 0.20195 0.49194 0.19285 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 O N N C C C C C C C C C H H H H H H H H H H -0.284444 -0.150700 -0.515569 0.290935 0.309769 -0.478843 -0.629868 0.166140 -0.396892 -0.389846 -0.235882 -0.234451 0.241992 0.244856 0.252350 0.259308 0.235256 0.238882 0.230758 0.230951 0.300084 0.315214 0.00000 -1.06776526e+00 5.79855338e-01 9.73932994e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7140 1.4738 0.2475 3.0983 -72.9632 -67.0868 -70.4576 6.2347 0.6149 -2.6406 -2.7940 3.0824 -0.2884 6.2347 0.6149 -2.6406 -35.4908 -25.9329 -6.4986 -22.8844 19.9984 -12.5923 16.8392 -3.7332 -6.9878 -10.3071 -1880.9221 -679.2808 -113.5646 63.0639 6.8033 -61.2657 -11.8991 -18.4394 -8.2446 -474.4445 -360.2884 -132.5927 -28.2715 -13.7635 -3.8230 0 -532.9778322 7.219E-9 7.079E-5 -2.0772477,2.2916931,-0.2144454,4.6353617,0.4571444,-1.9632286 C01 [X(C9H10N2O1)] -1.0677653 0.5798553 0.0973933 @ 0.000210623 -0.000084679 -0.000025334 0.000190371 -0.000058774 -0.000007711 -0.000074778 0.000024965 -0.000001359 -0.000032681 -0.000013053 -0.000009289 0.000022448 0.000062643 0.000011004 -0.000003647 -0.000023655 -0.000003131 0.000089099 -0.000044058 0.000088262 -0.000379708 0.000221970 -0.000027723 -0.000044269 -0.000012424 -0.000007607 -0.000040679 -0.000007070 -0.000003591 0.000030762 0.000020848 0.000008718 0.000040471 -0.000028116 -0.000000570 0.000011833 0.000001441 0.000006147 -0.000028062 -0.000031902 0.000011276 -0.000023130 -0.000005528 -0.000015360 -0.000007693 0.000005563 -0.000026630 0.000008167 -0.000014856 -0.000001659 0.000008202 0.000007423 0.000005546 -0.000002359 -0.000018523 -0.000007712 -0.000002958 0.000009927 0.000006027 0.000032919 -0.000016993 0.000012770 -0.000004931 0.000004852 -0.000012077 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000217638 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16624.inp" -scrdir="/scratch/" chk=000217638-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 000217638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000371 0.000073 0.014238 0.003586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.547775e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.7328824835 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321669 0.000000 2.752444 1.435269 0.000000 4.204412 2.482868 3.764180 0.000000 3.735906 2.841321 4.272475 1.418156 0.000000 3.690868 1.479472 2.456789 1.519017 2.536825 0.000000 2.457845 2.478451 3.805316 2.536911 1.518670 2.911497 0.000000 1.272290 1.388693 2.431371 2.939134 2.573467 2.538595 1.529622 0.000000 5.590156 3.756229 4.882041 1.414801 2.452236 2.549732 3.838478 4.335480 0.000000 4.886837 4.232038 5.653971 2.445911 1.415885 3.835138 2.557247 3.847790 2.816914 0.000000 6.418555 4.897750 6.131437 2.454419 2.838768 3.848789 4.356987 5.196832 1.412083 2.445771 0.000000 6.122062 5.087566 6.454498 2.831665 2.457755 4.350630 3.855099 4.998982 2.444498 1.411979 1.414623 0.000000 4.405373 2.092149 2.550936 2.170194 3.397513 1.103331 3.908250 3.368730 2.711334 4.573621 4.097916 4.857455 0.000000 4.125907 2.126124 2.851029 2.180376 3.101630 1.111959 3.343433 3.053141 3.051968 4.360767 4.325720 4.856460 1.773921 0.000000 2.871733 3.030647 4.255339 3.082354 2.168649 3.336764 1.111194 2.135248 4.336717 3.051863 4.836556 4.315850 4.424827 3.407499 0.000000 2.603584 3.309099 4.528580 3.413200 2.182480 3.915342 1.103560 2.127521 4.599888 2.734053 4.888615 4.125067 4.837628 4.433221 1.766154 0.000000 6.194000 4.109735 4.991183 2.177093 3.444245 2.754670 4.712616 4.961084 1.097000 3.913850 2.177118 3.438712 2.517242 3.137992 5.178379 5.545943 0.000000 5.027106 4.864077 6.276311 3.438112 2.175409 4.710398 2.762993 4.185898 3.913627 1.096740 3.439562 2.177055 5.520370 5.205339 3.149750 2.534433 5.010529 0.000000 7.483719 5.866741 7.023994 3.445749 3.934174 4.726186 5.452346 6.258675 2.177960 3.440187 1.095412 2.181963 4.806439 5.148987 5.909128 5.966276 2.506948 4.346833 0.000000 7.028484 6.147815 7.521709 3.927143 3.448239 5.446106 4.732972 5.965622 3.438915 2.177504 2.181314 1.095495 5.933352 5.931697 5.142510 4.833064 4.345960 2.506463 2.516238 0.000000 3.075085 2.027888 1.032840 4.172619 4.674918 3.027603 4.289293 2.902971 5.181973 5.972882 6.384125 6.720196 2.875692 3.651487 4.924253 4.858712 5.256779 6.584069 7.233632 7.756681 0.000000 2.386970 2.012303 1.033526 4.466619 4.747796 3.216784 3.964125 2.496849 5.695922 6.134208 6.895883 7.080937 3.500596 3.414973 4.251510 4.593491 5.888362 6.626273 7.841218 8.129810 1.683972 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3CCC3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s1s2s7;s4;s5;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0834911 0.6544104 0.5124412 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= 4278 NPrTT= 22018 LenC2= 4072 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.97D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.755321958698 -532.632508852871 0.122813105827 -532.906883501745 -0.274374648874 -532.953995264856 -0.047111763111 -532.974985754812 -0.020990489956 -532.977599800792 -0.002614045980 -532.977770553457 -0.000170752666 -532.977790152420 -0.000019598963 -532.977791271439 -0.000001119019 -532.977832619452 -0.000041348013 -532.977832374675 0.000000244776 -532.977832779030 -0.000000404355 -532.977832796886 -0.000000017856 -532.977832820582 -0.000000023696 -532.977832821815 -0.000000001233 -532.977832821858 -0.000000000043 -532.977832821853 0.000000000005 -532.977832822 17 5.303676312237e+02 -2.575205880061e+03 8.451275335320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.41D+02 7.48D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 6.67D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.39D-01 9.26D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.13D-04 1.14D-03. 44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 1.89D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.22D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 8.61D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.633 -1.728 119.687 -3.938 0.151 59.113 245.091 -15.220 251.437 -11.146 -2.649 94.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.300S 2017-11-30T09:16:31.000+01:00 -18.73162 -14.05965 -14.02178 -9.99935 -9.94898 -9.92620 -9.92580 -9.91726 -9.91516 -9.91395 -9.91366 -9.91300 -0.95798 -0.89473 -0.80036 -0.75871 -0.71400 -0.69426 -0.66087 -0.61774 -0.56147 -0.54967 -0.50342 -0.47521 -0.46788 -0.44900 -0.41939 -0.41804 -0.41014 -0.39479 -0.39012 -0.37414 -0.36250 -0.34671 -0.33193 -0.31334 -0.30770 -0.30512 -0.24073 -0.23166 -0.22772 -0.20284 -0.19513 -0.04814 -0.04389 -0.02250 0.05022 0.07508 0.08262 0.09171 0.10222 0.11248 0.12459 0.13082 0.13671 0.14577 0.14710 0.16102 0.16936 0.18008 0.18761 0.19543 0.22023 0.23389 0.23803 0.24831 0.25044 0.27801 0.28316 0.30540 0.31430 0.31572 0.33081 0.34277 0.35481 0.35832 0.36956 0.38410 0.39016 0.39720 0.40268 0.41251 0.41617 0.42684 0.43201 0.45610 0.45948 0.46425 0.49775 0.51064 0.51816 0.52801 0.54371 0.59918 0.61143 0.61566 0.62426 0.64233 0.68244 0.69503 0.71826 0.72547 0.74896 0.79084 0.83353 0.84789 0.88062 0.90451 0.91119 0.91865 0.93904 0.96421 0.96841 0.98741 1.01878 1.02915 1.07392 1.09552 1.13710 1.19449 1.22068 1.26100 1.28403 1.35591 1.37128 1.45335 1.48250 1.68288 22.29034 22.45515 22.52580 22.57188 22.60745 22.64174 22.68083 22.68999 22.78162 31.41891 31.46872 41.56248 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 O N N C C C C C C C C C H H H H H H H H H H -0.284434 -0.150686 -0.515552 0.290949 0.309805 -0.478921 -0.629858 0.166117 -0.396892 -0.389879 -0.235869 -0.234468 0.242012 0.244884 0.252335 0.259299 0.235254 0.238894 0.230753 0.230954 0.300085 0.315218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.284434 -0.150686 0.099751 0.290949 0.309805 0.007974 -0.118223 0.166117 -0.161637 -0.150985 -0.005116 -0.003514 0.00000 1.02883707e+00 -6.45459614e-01 1.03195519e-01 1.42632547e+02 -1.72758346e+00 1.19687177e+02 -3.93778336e+00 1.51239910e-01 5.91131239e+01 -7.4226 -4.3810 -2.3984 -0.0007 -0.0002 -0.0002 43.7015 94.5138 106.1243 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 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 43.6633 94.5094 106.1235 170.4979 228.3348 235.6256 289.4543 342.1803 379.7187 393.6117 436.5040 487.3878 558.5314 572.2102 610.9465 685.3404 708.3915 729.9247 755.5330 780.4395 842.9330 861.4589 884.3484 926.4703 962.2981 985.2182 990.0873 1037.0308 1051.7932 1114.9202 1174.0727 1178.3318 1187.3800 1201.1245 1212.9789 1254.6064 1262.4045 1271.3554 1297.4470 1324.3232 1384.3605 1408.6683 1437.9091 1447.7773 1480.1748 1494.4865 1591.6342 1599.6097 1618.7074 1672.9730 2937.9521 2961.4602 3053.5784 3063.9282 3118.8983 3124.0042 3141.8557 3163.1470 3359.1675 3471.1939 3.8735 1.6121 2.6010 2.6802 2.0542 3.1909 3.5050 4.5477 5.1026 7.3266 3.3282 2.8572 4.0295 5.0106 5.4757 4.9527 4.2899 4.1019 1.2733 3.0732 1.8520 1.6858 2.3322 1.6256 1.8011 1.7385 1.3746 2.2721 3.8748 2.0388 1.0866 1.1647 1.5545 1.6904 1.6550 1.5103 2.3150 1.9757 1.9448 1.5454 7.7610 2.1994 1.2779 1.9521 1.3277 2.0012 8.7642 7.0579 6.6469 1.0763 1.0705 1.0688 1.0908 1.0904 1.0866 1.0894 1.0934 1.1006 1.0431 1.0971 0.0044 0.0085 0.0173 0.0459 0.0631 0.1044 0.1730 0.3137 0.4335 0.6688 0.3736 0.3999 0.7406 0.9666 1.2042 1.3706 1.2684 1.2876 0.4282 1.1029 0.7753 0.7371 1.0746 0.8221 0.9827 0.9942 0.7939 1.4397 2.5256 1.4932 0.8825 0.9528 1.2913 1.4369 1.4346 1.4007 2.1737 1.8815 1.9289 1.5969 8.7632 2.5714 1.5567 2.4108 1.7139 2.6334 13.0812 10.6403 10.2614 1.7749 5.4441 5.5228 5.9925 6.0309 6.2278 6.2644 6.3593 6.4881 6.9347 7.7883 7.4547 34.5724 11.2398 2.1863 34.6744 4.3339 3.1920 28.4592 1.3720 3.0110 6.8631 0.6814 9.4897 1.5675 3.6968 9.3470 12.7476 9.9168 68.3934 33.5703 79.0051 7.3922 7.6370 4.3583 8.6065 1.7857 0.1495 5.5922 2.9248 4.2143 1.7545 5.4347 8.3350 12.1776 12.9088 0.3887 10.3534 38.1147 21.4066 1.0915 8.2713 33.7109 3.0982 10.0161 33.5497 6.4145 277.7333 19.5167 0.1631 26.1857 41.2612 11.8101 11.5207 4.8960 8.9446 2.5091 26.1471 27.5231 2.0749 5.4203 8 7 7 6 6 6 6 6 6 6 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