Gaussian 09 GINC-KIMIK2021 CBGUSER 000219150 EM64L-G09RevD.01 28-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 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24274.inp" -scrdir="/scratch/" chk=000219150.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 000219150 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 12 12 12 12 12 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 10 3 5 10 24 5 6 8 7 9 10 12 13 11 18 14 19 14 20 15 21 16 22 23 17 25 17 26 27 1.2156 1.353 1.3195 1.4328 1.0299 1.4692 1.4116 1.4092 1.485 1.409 1.4755 1.4023 1.4022 1.3899 1.0915 1.3889 1.0942 1.4077 1.0912 1.3975 1.0891 1.3976 1.0891 1.0897 1.3989 1.0892 1.3988 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 10 5 5 6 2 2 4 4 4 9 5 5 12 4 4 11 6 6 14 1 1 3 8 8 14 7 7 15 7 7 16 9 9 11 12 12 17 13 13 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 10 24 24 6 8 8 4 7 7 9 10 10 12 13 13 11 18 18 14 19 19 3 6 6 14 20 20 15 21 21 16 22 22 11 23 23 17 25 25 17 26 26 16 27 27 119.2213 125.696 114.5544 119.7496 117.5725 123.0699 119.3577 122.9098 117.2019 119.8883 120.2513 120.1666 119.5821 119.7663 119.764 120.467 119.8958 119.5969 120.5073 119.7677 118.9973 121.2351 117.6859 127.8802 114.4338 120.6433 119.9342 119.4225 119.5445 120.0821 120.3719 119.5445 120.0847 120.3694 120.0843 120.2112 119.7045 120.1909 119.8138 119.9949 120.1907 119.8127 119.9962 120.0613 119.969 119.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 5 5 3 3 2 2 24 24 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 4 4 18 18 6 6 19 19 8 8 20 20 7 7 21 21 7 7 22 22 12 12 25 25 13 13 26 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 5 5 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 24 4 7 1 6 1 6 2 7 2 7 9 10 9 10 11 18 11 18 12 13 12 13 14 19 14 19 1 3 1 3 15 21 15 21 16 22 16 22 14 20 14 20 11 23 11 23 9 23 9 23 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 0.0336 -179.9735 -0.0157 179.9878 179.9582 -0.0173 -0.0344 179.9901 -0.0161 179.9803 179.9855 -0.0181 -179.968 0.0314 0.0304 -179.9702 179.9755 -0.0187 -0.0228 179.983 -90.4279 90.1622 89.5755 -89.8344 -0.0183 179.9851 179.9824 -0.0142 -179.9887 -0.0162 0.0106 179.9832 -179.0479 1.3921 0.3577 -179.2023 179.0465 -1.3931 -0.3592 179.2013 0.0031 179.999 179.9972 -0.0068 -0.0017 -179.9957 179.9948 0.0008 0.0094 -179.9966 -179.9866 0.0075 -0.0876 -179.8565 179.4711 -0.2978 0.0906 179.8582 -179.4686 0.2991 -0.1787 -179.9217 179.5898 -0.1532 0.1772 179.9202 -179.5901 0.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 7503 NPrTT= 39168 LenC2= 6869 LenP2D= 23336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.20D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00964 0.01168 0.01275 0.01393 0.01485 0.01600 0.01670 0.01728 0.01778 0.02045 0.02046 0.02063 0.02087 0.02092 0.02101 0.02104 0.02104 0.02108 0.02109 0.02113 0.02114 0.02122 0.02142 0.02167 0.15457 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16022 0.16068 0.19713 0.22000 0.22003 0.22012 0.22668 0.23442 0.23631 0.24539 0.24997 0.25003 0.25090 0.26868 0.33466 0.34317 0.34460 0.34644 0.34685 0.34701 0.34854 0.34909 0.34918 0.34927 0.34959 0.35020 0.35327 0.39384 0.41320 0.41669 0.41672 0.42917 0.43689 0.44308 0.45389 0.45731 0.45858 0.46167 0.46445 0.47355 0.50569 0.60555 0.86983 RFO step: Lambda=-1.95011080D-06. 1 2 3 0.00137221 0.00000181 0.00000000 0.00000181 0.00000113 0.00000113 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 R29 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 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 D64 D65 D66 D67 D68 2.39695 2.61462 2.52862 2.67010 1.93460 2.76690 2.71138 2.69467 2.83680 2.67763 2.79370 2.67926 2.67924 2.65512 2.06866 2.65579 2.06904 2.68817 2.07023 2.67070 2.07094 2.67077 2.07092 2.06947 2.67250 2.07041 2.67248 2.07042 2.07071 2.03991 2.24887 1.99352 2.04080 2.07403 2.13857 2.07058 2.13678 2.02984 2.11656 2.10495 2.09150 2.08673 2.10112 2.10204 2.07992 2.09922 2.08206 2.10191 2.09293 2.06159 2.12867 2.10222 2.20568 1.97528 2.10510 2.08961 2.08847 2.10188 2.08545 2.09580 2.10175 2.08554 2.09583 2.09359 2.09702 2.09258 2.09667 2.09034 2.09617 2.09678 2.09029 2.09611 2.08934 2.09694 2.09689 -0.00025 -3.14129 0.00003 3.14078 -3.13997 -0.00001 0.00106 3.14102 0.00043 -3.14028 -3.14118 0.00130 3.14127 -0.00069 -0.00031 3.14092 -3.14147 0.00009 0.00010 -3.14152 -1.58293 1.57438 1.55783 -1.56804 0.00027 -3.14151 -3.14096 0.00044 3.14033 0.00048 -0.00162 -3.14147 -3.13218 0.02072 -0.00610 -3.13639 3.13207 -0.02074 0.00600 3.13638 0.00014 -3.14155 -3.14142 0.00007 -0.00002 3.14150 -3.14142 0.00010 -0.00018 3.14148 3.14151 -0.00002 0.00435 -3.13360 3.13458 -0.00338 -0.00415 3.13382 -3.13447 0.00350 -0.00242 -3.14043 3.13552 -0.00248 0.00232 3.14032 -3.13564 0.00237 -0.00027 0.00054 -0.00035 0.00004 -0.00008 0.00026 -0.00016 0.00002 0.00000 -0.00002 0.00011 -0.00003 -0.00004 0.00004 -0.00004 0.00007 -0.00005 -0.00014 0.00000 -0.00001 -0.00005 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00006 -0.00018 -0.00016 0.00034 -0.00005 -0.00003 0.00008 0.00018 -0.00016 -0.00002 -0.00006 -0.00001 0.00007 -0.00006 -0.00007 0.00012 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00017 -0.00029 0.00012 -0.00004 0.00007 -0.00003 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00013 0.00015 0.00008 -0.00023 0.00001 -0.00008 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00009 0.00006 0.00002 -0.00008 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00004 -0.00007 0.00012 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00005 0.00006 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00014 0.00114 -0.00049 -0.00002 -0.00019 0.00061 -0.00039 0.00006 0.00000 -0.00005 0.00031 -0.00005 -0.00008 0.00010 -0.00010 0.00017 -0.00014 -0.00030 0.00001 -0.00003 -0.00014 -0.00003 -0.00015 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00012 -0.00026 -0.00061 -0.00125 0.00186 -0.00029 -0.00004 0.00032 0.00068 -0.00070 0.00002 -0.00024 -0.00015 0.00039 -0.00024 -0.00027 0.00050 -0.00011 0.00021 -0.00009 0.00004 0.00007 -0.00011 0.00063 -0.00126 0.00064 -0.00015 0.00038 -0.00023 -0.00033 0.00028 0.00005 -0.00033 0.00027 0.00006 0.00014 0.00013 -0.00026 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00015 -0.00008 -0.00007 -0.00104 -0.00095 -0.00090 -0.00025 -0.00337 0.00266 -0.00346 0.00256 0.00091 0.00022 0.00108 0.00039 0.00051 0.00088 0.00034 0.00072 -0.00038 -0.00018 -0.00021 -0.00001 -0.00252 -0.00211 -0.00187 -0.00146 -0.00027 0.00002 -0.00065 -0.00035 0.00406 -0.00240 0.00443 -0.00203 -0.00031 -0.00009 -0.00073 -0.00050 0.00029 0.00010 0.00070 0.00052 0.00001 0.00012 -0.00020 -0.00008 0.00006 0.00013 -0.00024 -0.00017 0.00007 0.00000 -0.00004 -0.00011 0.00025 0.00023 0.00003 0.00001 -0.00021 -0.00018 -0.00002 0.00001 0.00025 -0.00017 0.00028 -0.00015 -0.00027 0.00015 -0.00030 0.00012 0.00000 0.00129 -0.00041 -0.00024 -0.00018 0.00054 -0.00039 0.00005 -0.00002 -0.00010 0.00026 -0.00006 -0.00009 0.00007 -0.00010 0.00015 -0.00014 -0.00031 0.00001 -0.00005 -0.00015 -0.00005 -0.00015 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00012 -0.00036 -0.00061 -0.00127 0.00188 -0.00026 -0.00006 0.00031 0.00071 -0.00079 0.00008 -0.00022 -0.00023 0.00045 -0.00023 -0.00026 0.00049 -0.00012 0.00021 -0.00009 0.00003 0.00004 -0.00007 0.00058 -0.00134 0.00075 -0.00014 0.00036 -0.00022 -0.00032 0.00027 0.00005 -0.00033 0.00026 0.00006 0.00014 0.00011 -0.00026 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00015 -0.00007 -0.00007 -0.00104 -0.00094 -0.00090 -0.00024 -0.00335 0.00265 -0.00345 0.00255 0.00091 0.00022 0.00108 0.00039 0.00050 0.00088 0.00034 0.00071 -0.00038 -0.00018 -0.00021 -0.00001 -0.00251 -0.00217 -0.00186 -0.00152 -0.00027 0.00002 -0.00064 -0.00035 0.00403 -0.00239 0.00439 -0.00202 -0.00036 -0.00015 -0.00071 -0.00049 0.00034 0.00016 0.00068 0.00050 0.00001 0.00012 -0.00019 -0.00008 0.00006 0.00013 -0.00024 -0.00017 0.00007 0.00000 -0.00004 -0.00011 0.00024 0.00022 0.00002 0.00001 -0.00020 -0.00017 -0.00001 0.00001 0.00025 -0.00016 0.00027 -0.00014 -0.00027 0.00014 -0.00030 0.00011 2.39695 2.61591 2.52821 2.66986 1.93442 2.76743 2.71100 2.69472 2.83677 2.67754 2.79397 2.67919 2.67915 2.65519 2.06855 2.65594 2.06890 2.68786 2.07024 2.67065 2.07079 2.67072 2.07077 2.06945 2.67245 2.07038 2.67243 2.07038 2.07058 2.03954 2.24826 1.99225 2.04268 2.07377 2.13852 2.07090 2.13749 2.02905 2.11664 2.10473 2.09127 2.08718 2.10089 2.10178 2.08041 2.09910 2.08227 2.10182 2.09296 2.06163 2.12860 2.10280 2.20434 1.97603 2.10496 2.08997 2.08825 2.10156 2.08572 2.09585 2.10143 2.08581 2.09589 2.09373 2.09713 2.09232 2.09667 2.09034 2.09617 2.09679 2.09028 2.09611 2.08949 2.09687 2.09682 -0.00129 3.14095 -0.00087 3.14054 3.13986 0.00264 -0.00239 -3.13961 0.00134 -3.14006 -3.14010 0.00169 -3.14142 0.00019 0.00003 -3.14155 3.14134 -0.00009 -0.00010 -3.14153 -1.58544 1.57221 1.55597 -1.56957 0.00000 -3.14149 3.14159 0.00010 -3.13883 -0.00191 0.00277 3.13969 -3.13254 0.02057 -0.00680 -3.13688 3.13241 -0.02058 0.00668 3.13688 0.00015 -3.14143 3.14157 -0.00001 0.00004 -3.14156 3.14152 -0.00007 -0.00011 3.14148 3.14147 -0.00013 0.00459 -3.13338 3.13460 -0.00337 -0.00435 3.13365 -3.13448 0.00351 -0.00217 -3.14059 3.13579 -0.00263 0.00205 3.14047 -3.13594 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000536 0.000087 0.005884 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.299231e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 10 3 5 10 24 5 6 8 7 9 10 12 13 11 18 14 19 14 20 15 21 16 22 23 17 25 17 26 27 1.2684 1.3836 1.3381 1.413 1.0237 1.4642 1.4348 1.426 1.5012 1.4169 1.4784 1.4178 1.4178 1.405 1.0947 1.4054 1.0949 1.4225 1.0955 1.4133 1.0959 1.4133 1.0959 1.0951 1.4142 1.0956 1.4142 1.0956 1.0958 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-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 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 3 2 2 10 5 5 6 2 2 4 4 4 9 5 5 12 4 4 11 6 6 14 1 1 3 8 8 14 7 7 15 7 7 16 9 9 11 12 12 17 13 13 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 10 24 24 6 8 8 4 7 7 9 10 10 12 13 13 11 18 18 14 19 19 3 6 6 14 20 20 15 21 21 16 22 22 11 23 23 17 25 25 17 26 26 16 27 27 116.8782 128.8507 114.2203 116.929 118.833 122.5313 118.6357 122.4285 116.3015 121.27 120.6048 119.8342 119.561 120.3853 120.4377 119.1709 120.2763 119.2934 120.4304 119.9158 118.1204 121.9639 120.4484 126.3761 113.1754 120.6134 119.7258 119.6608 120.429 119.4873 120.0805 120.4215 119.4929 120.0825 119.954 120.1503 119.8958 120.1304 119.7674 120.1019 120.1367 119.7648 120.0982 119.7105 120.1461 120.1431 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 5 5 3 3 2 2 24 24 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 4 4 18 18 6 6 19 19 8 8 20 20 7 7 21 21 7 7 22 22 12 12 25 25 13 13 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 5 5 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 24 4 7 1 6 1 6 2 7 2 7 9 10 9 10 11 18 11 18 12 13 12 13 14 19 14 19 1 3 1 3 15 21 15 21 16 22 16 22 14 20 14 20 11 23 11 23 9 23 9 23 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -0.0144 180.0171 0.0016 179.9534 180.093 -0.0004 0.0608 -180.0327 0.0247 -179.9248 -179.9763 0.0743 -180.0187 -0.0394 -0.0178 -180.0385 180.0069 0.0051 0.0059 -179.9959 -90.6951 90.2052 89.2573 -89.8424 0.0156 -179.9952 180.0362 0.0255 -180.0725 0.0275 -0.093 180.0071 -179.4605 1.187 -0.3495 -179.702 179.4541 -1.1882 0.3436 179.7013 0.0081 -179.9976 180.0099 0.0042 -0.0014 -180.0052 180.0098 0.006 -0.0105 179.9933 179.9952 -0.001 0.2494 -179.5421 179.5981 -0.1934 -0.2378 179.5545 -179.5917 0.2006 -0.1386 -179.9331 179.6523 -0.1423 0.1328 179.9273 -179.6588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535446 0.000000 2.269142 1.353034 0.000000 3.652939 2.450784 2.778792 0.000000 4.040001 1.319506 2.305416 1.469229 0.000000 2.420207 2.843140 2.445203 1.411576 2.463960 0.000000 5.521965 2.395324 3.650659 2.556969 1.484954 3.826144 0.000000 4.848050 3.737718 4.187863 1.409193 2.530605 2.434913 2.980045 0.000000 2.929569 4.252125 3.746765 2.445770 3.767768 1.408992 5.001686 2.812308 0.000000 1.215585 2.479095 1.432794 2.502595 2.833235 1.475516 4.317720 3.789116 2.493006 0.000000 5.104276 4.873594 5.037861 2.422820 3.790258 2.794100 4.369749 1.389887 2.422961 4.269604 0.000000 6.335813 3.260770 4.483896 3.401229 2.497791 4.651399 1.402254 3.604907 5.748851 5.159601 4.923966 0.000000 6.335244 3.258688 4.482440 3.403240 2.497742 4.652558 1.402231 3.608980 5.750619 5.159374 4.927974 2.434450 0.000000 4.314886 5.084137 4.864922 2.809751 4.277694 2.420255 5.215764 2.430569 1.388935 3.766461 1.407651 5.858008 5.860952 0.000000 7.710409 4.516819 5.801325 4.647483 3.778215 5.967443 2.419118 4.602709 7.006850 6.524986 5.874283 1.397549 2.802395 6.964982 0.000000 7.709972 4.515355 5.800238 4.648963 3.778206 5.968362 2.419124 4.605889 7.008309 6.524835 5.877628 2.802398 1.397580 6.967454 2.423643 0.000000 8.312934 5.028605 6.358579 5.159399 4.277352 6.526983 2.792490 5.028687 7.557990 7.110174 6.296558 2.424099 2.424099 7.457523 1.398873 1.398846 0.000000 5.792825 4.078986 4.812407 2.167131 2.764406 3.423566 2.623032 1.091474 3.903782 4.666863 2.159474 3.078054 3.083418 3.422285 3.822909 3.827204 4.146608 0.000000 2.635861 4.879452 4.099617 3.429593 4.626219 2.162695 5.955336 3.906372 1.094191 2.687702 3.424032 6.709814 6.711056 2.168534 8.007690 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0.51890 0.24746 0.51890 0.24748 0.51890 0.24661 -2.3776 -3.1016 0.0380 3.9083 -99.2496 -92.6132 -93.7348 -5.7115 0.0829 -0.0081 -4.0504 2.5860 1.4644 -5.7115 0.0829 -0.0081 -79.7311 -0.9196 0.5599 23.2317 -61.8136 0.9511 -17.8125 8.3683 0.3884 -0.1923 -3771.4656 -1094.9320 -322.4771 -168.5928 5.7903 -39.5295 2.5445 3.2823 5.9563 -927.0127 -665.4842 -296.9120 3.2259 1.8900 11.6480 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641574 0.000000 2.328470 1.383598 0.000000 3.715376 2.456732 2.748768 0.000000 4.139057 1.338089 2.319229 1.464178 0.000000 2.453304 2.876498 2.413741 1.434803 2.495745 0.000000 5.636926 2.413311 3.683236 2.584403 1.501168 3.881743 0.000000 4.908941 3.759062 4.174728 1.425960 2.534307 2.460293 3.011303 0.000000 2.937293 4.293355 3.725599 2.477191 3.801827 1.416943 5.060894 2.839744 0.000000 1.268413 2.522592 1.412958 2.520860 2.876389 1.478363 4.376668 3.816330 2.502035 0.000000 5.152516 4.911825 5.030827 2.455137 3.811599 2.822321 4.416257 1.405029 2.448480 4.300674 0.000000 6.469507 3.297472 4.538481 3.448593 2.533134 4.726048 1.417801 3.652657 5.826627 5.238155 4.985239 0.000000 6.471807 3.294369 4.537075 3.453849 2.533789 4.730914 1.417792 3.660753 5.833457 5.239924 4.994385 2.445373 0.000000 4.340619 5.131489 4.856157 2.848372 4.311894 2.443175 5.275683 2.456275 1.405383 3.791676 1.422516 5.934417 5.943017 0.000000 7.861025 4.565817 5.872136 4.720402 3.832333 6.064492 2.457067 4.682150 7.109748 6.620705 5.966545 1.413275 2.824714 7.069759 0.000000 7.862927 4.563590 5.871068 4.724193 3.832738 6.068256 2.456998 4.688382 7.115305 6.622106 5.974100 2.824567 1.413310 7.076913 2.445924 0.000000 8.476108 5.085658 6.439594 5.246834 4.342372 6.638298 2.841253 5.125248 7.676864 7.217644 6.406745 2.450296 2.450395 7.579749 1.414228 1.414217 0.000000 5.862543 4.096432 4.806751 2.181563 2.763143 3.452536 2.645443 1.094686 3.934431 4.698264 2.174966 3.115432 3.123722 3.450226 3.898157 3.904668 4.240762 0.000000 2.605297 4.912961 4.069804 3.454942 4.655863 2.160771 6.009236 3.934226 1.094889 2.681537 3.454863 6.783223 6.789585 2.191587 8.105334 8.110629 8.696914 5.028880 0.000000 6.228487 5.882826 6.097742 3.446520 4.698744 3.917822 5.056960 2.168115 3.437557 5.396162 1.095518 5.494265 5.504132 2.183139 6.286323 6.294843 6.652709 2.502701 4.360890 0.000000 6.195265 3.358740 4.413836 3.486453 2.737964 4.584489 2.177328 3.784030 5.639045 5.034982 4.999328 1.095893 3.437713 5.812986 2.179655 3.920439 3.443418 3.447963 6.531287 5.557595 0.000000 6.199638 3.353424 4.411373 3.495780 2.739139 4.593501 2.177373 3.797977 5.651673 5.038360 5.015588 3.437744 1.095885 5.828656 3.920578 2.179701 3.443495 3.461311 6.543121 5.574967 4.341669 0.000000 5.017600 6.203237 5.840722 3.943449 5.407008 3.437708 6.344885 3.444209 2.172654 4.672740 2.185347 6.961556 6.970724 1.095116 8.055022 8.062877 8.555500 4.349912 2.535108 2.510482 6.811570 6.828286 0.000000 2.525858 2.030910 1.023748 3.771736 3.213388 3.347367 4.443640 5.197630 4.566426 2.086798 6.037876 5.233893 5.230999 5.781598 6.516119 6.513831 7.073495 5.805195 4.739572 7.111185 5.080383 5.075185 6.722933 0.000000 8.587680 5.382895 6.641713 5.529188 4.707678 6.828091 3.446956 5.433173 7.824380 7.377554 6.635394 2.176057 3.920313 7.742799 1.095615 3.440333 2.180512 4.648304 8.806386 6.885072 2.506510 5.016165 8.688414 7.248656 0.000000 8.590827 5.379599 6.640098 5.534957 4.708302 6.834058 3.446894 5.442701 7.833367 7.379837 6.647442 3.920168 2.176062 7.754398 3.440312 1.095617 2.180463 4.657976 8.815067 6.898853 5.016030 2.506531 8.701341 7.245075 4.348233 0.000000 9.571318 6.156230 7.519031 6.316052 5.438143 7.718335 3.937021 6.101788 8.724363 8.313326 7.327506 3.443606 3.443666 8.556464 2.181115 2.181073 1.095771 5.152795 9.757491 7.470519 4.349244 4.349265 9.499633 8.125033 2.514026 2.513905 0.000000 0.9072178 0.3172037 0.2567071 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= 186 186 186 186 186 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 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= 7503 NPrTT= 39168 LenC2= 6843 LenP2D= 23210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.992330623150 -722.843575787592 0.148754835558 -723.188049497015 -0.344473709423 -723.243795465226 -0.055745968211 -723.260984634580 -0.017189169354 -723.264181404958 -0.003196770379 -723.264489699211 -0.000308294253 -723.264502362927 -0.000012663716 -723.264513272935 -0.000010910008 -723.264368330685 0.000144942250 -723.264368262984 0.000000067701 -723.264368578541 -0.000000315558 -723.264368646237 -0.000000067696 -723.264368677190 -0.000000030952 -723.264368678543 -0.000000001353 -723.264368678686 -0.000000000143 -723.264368678683 0.000000000003 -723.264368678706 -0.000000000024 -723.264368679 18 7.204197107219e+02 -3.841105857448e+03 1.318694525714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.35429645e-01 -1.22027237e+00 1.49451357e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.072502439 0.021624614 -0.000375583 -0.019349028 0.014192740 -0.000096362 0.008448176 -0.009135900 0.000090588 -0.012471684 0.014293158 -0.000101795 0.004539896 -0.014747534 0.000161806 0.008632184 0.006192258 -0.000072447 0.009493478 0.005348444 -0.000078342 -0.010944404 -0.003211692 0.000039286 0.010564145 0.008480383 -0.000100548 -0.057701310 -0.004604264 0.000135594 -0.001875182 -0.011413958 0.000129701 0.001896553 -0.000276062 0.004568459 0.001829704 -0.000339989 -0.004614989 0.006680418 -0.008896946 0.000073096 -0.005702111 -0.001132765 0.009935146 -0.005735214 -0.001293749 -0.009877170 -0.010261079 -0.002812259 0.000061519 -0.001876445 -0.000390056 0.000003273 0.000132539 0.001323801 -0.000008466 -0.000967698 -0.002865806 0.000028714 0.002557441 0.000594560 0.003296401 0.002535266 0.000537570 -0.003307934 0.002780244 -0.002408768 0.000014406 0.003709169 -0.006824341 0.000050856 -0.002385700 -0.000456553 0.003838952 -0.002406054 -0.000524056 -0.003815734 -0.004625744 -0.001252830 0.000021572 0.072502439 0.012080872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.273388716087 -723.273465031507 -0.000076315420 -723.273434195346 0.000030836161 -723.273510190350 -0.000075995004 -723.273514967047 -0.000004776697 -723.273401963397 0.000113003650 -723.273401499931 0.000000463466 -723.273402209737 -0.000000709806 -723.273402253369 -0.000000043632 -723.273402278428 -0.000000025059 -723.273402279559 -0.000000001131 -723.273402279641 -0.000000000082 -723.273402279691 -0.000000000050 -723.273402280 13 7.196734708755e+02 -3.817097239952e+03 1.307104483842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741524 -14.074235 -14.055735 -10.012185 -9.962485 -9.946323 -9.939047 -9.930577 -9.929784 -9.928846 -9.928251 -9.925744 -9.917981 -9.917966 -9.917727 -9.917359 -9.917244 -0.972335 -0.928759 -0.810626 -0.794398 -0.771905 -0.720621 -0.705690 -0.689215 -0.685235 -0.618108 -0.608349 -0.570059 -0.556440 -0.541249 -0.520134 -0.506663 -0.473932 -0.456731 -0.438619 -0.423020 -0.415794 -0.411335 -0.403451 -0.400074 -0.385207 -0.383555 -0.366183 -0.345267 -0.342105 -0.333204 -0.330562 -0.327724 -0.312734 -0.310566 -0.267050 -0.259007 -0.246878 -0.236848 -0.236703 -0.210593 -0.209012 -0.092756 -0.084406 -0.051706 -0.047794 -0.020594 0.011528 0.065293 0.083047 0.086713 0.094245 0.110770 0.114265 0.119313 0.121967 0.128471 0.133886 0.134936 0.147162 0.148896 0.170269 0.177432 0.186075 0.197038 0.203258 0.207027 0.216108 0.229785 0.231859 0.239932 0.256972 0.263784 0.265077 0.277905 0.280072 0.290785 0.291996 0.293114 0.317296 0.317627 0.336986 0.339317 0.343351 0.346995 0.356748 0.358196 0.363498 0.369175 0.373143 0.376112 0.388640 0.396517 0.397005 0.407019 0.412586 0.414910 0.417774 0.433536 0.441936 0.452675 0.453855 0.465041 0.492996 0.498956 0.504889 0.508749 0.513341 0.523505 0.549215 0.557874 0.567441 0.603335 0.606406 0.614886 0.615856 0.627877 0.645278 0.650803 0.674340 0.677790 0.687648 0.704606 0.727009 0.733719 0.779933 0.804465 0.809853 0.836980 0.855929 0.872892 0.895355 0.908154 0.920470 0.940303 0.948973 0.965885 0.994286 1.002202 1.026195 1.057290 1.085945 1.104653 1.118692 1.134644 1.151946 1.163442 1.191096 1.233568 1.239476 1.293540 1.312757 1.355439 1.461311 1.471010 1.501100 1.708132 22.248773 22.412184 22.488254 22.542155 22.542807 22.558112 22.579805 22.630165 22.657318 22.659594 22.680935 22.704138 22.763824 22.769597 31.414466 31.513927 41.563062 29.117708 22.045104 22.046975 15.955532 15.952656 15.953126 15.952293 15.955485 15.953888 15.955645 15.953991 15.954150 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85918 0.97288 0.86203 1.06164 1.26708 1.04463 0.26169 0.42486 0.38520 1.16001 0.82999 0.90861 0.79393 0.89985 1.07982 0.85715 0.02592 0.12848 0.26735 1.15927 0.83102 0.83756 0.74304 0.91466 1.01033 1.14524 0.09482 0.25194 0.44974 1.17436 0.81377 0.75355 0.47060 0.90885 0.92459 0.77163 -0.15568 -0.10841 0.21603 1.17431 0.81382 0.75589 0.46909 0.92563 0.86115 0.80233 -0.04030 0.09664 0.26897 1.17432 0.81381 0.75089 0.46552 0.92231 0.90792 0.78698 -0.20900 -0.00578 0.23597 1.17434 0.81388 0.75326 0.43186 0.88571 0.79470 0.92278 -0.12818 0.20375 -0.19639 1.17438 0.81395 0.75371 0.57408 0.95422 0.91022 0.74794 0.15675 0.03424 0.22895 1.17439 0.81398 0.75425 0.57815 0.95633 0.91997 0.73271 0.17340 0.05278 0.21435 1.17449 0.81391 0.78648 0.22802 0.84081 0.90737 0.75591 0.04513 0.15597 0.17523 1.17443 0.81410 0.75763 0.53292 0.91539 0.94609 0.73808 -0.03687 0.15180 0.24188 1.17441 0.81401 0.75415 0.55074 0.91223 0.76405 0.92953 0.06715 0.23699 0.17053 1.17441 0.81401 0.75416 0.55082 0.91192 0.76391 0.92990 0.06610 0.23638 0.17230 1.17442 0.81413 0.75669 0.54042 0.92657 0.93296 0.74175 0.04808 0.04962 0.23865 1.17442 0.81415 0.75577 0.52267 0.90792 0.76097 0.93398 0.03068 0.23216 0.09037 1.17442 0.81415 0.75577 0.52263 0.90808 0.76105 0.93372 0.03203 0.23273 0.08833 1.17443 0.81416 0.75597 0.53786 0.92946 0.76067 0.90982 0.14699 0.23728 -0.03036 0.51241 0.22817 0.50908 0.21209 0.51487 0.25025 0.51474 0.23917 0.51474 0.23917 0.51473 0.24667 0.48768 0.16296 0.51557 0.25366 0.51557 0.25370 0.51549 0.25265 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.271721 0.048901 -0.437617 0.230705 -0.127524 0.157069 0.344300 -0.348433 -0.370304 0.116671 -0.235444 -0.373781 -0.373926 -0.223276 -0.223072 -0.222924 -0.236278 0.259421 0.278833 0.234875 0.246089 0.246092 0.238608 0.349359 0.230776 0.230737 0.231866 0.00000 -1.13840774e+00 -1.32756705e+00 1.55048115e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8935 -3.3743 0.0394 4.4453 -100.1404 -93.4105 -94.0257 -6.7831 0.0959 -0.0289 -4.2816 2.4484 1.8332 -6.7831 0.0959 -0.0289 -94.4125 -5.0607 0.6281 22.4322 -67.4424 1.0175 -19.9346 8.0498 0.4228 -0.2155 -3912.2820 -1107.2430 -325.9390 -192.4075 5.9824 -49.2315 2.9833 3.0037 6.4416 -960.8395 -687.6909 -299.9753 3.1309 1.8264 11.0172 0 -723.2734023 7.193E-9 1.784E-4 -3.1832541,1.8203115,1.3629426,-5.0430765,0.0712901,-0.0215007 C01 [X(C14H10N2O1)] -1.1384077 -1.327567 0.0155048 @ -0.000173545 -0.000290970 -0.000085287 -0.000751166 -0.000420594 -0.000025819 0.000862916 0.000311700 -0.000050444 0.000361472 -0.000249312 0.000003121 0.000117083 0.000492876 -0.000004059 0.000020402 -0.000114144 -0.000067962 -0.000254633 0.000030341 -0.000000909 -0.000115167 0.000057089 0.000008045 -0.000000694 0.000077769 -0.000010228 -0.000034599 0.000269298 0.000223378 0.000093535 -0.000030062 0.000001191 0.000150702 -0.000000773 0.000109994 0.000152333 0.000034971 -0.000105528 -0.000123886 -0.000069686 0.000004275 -0.000012839 0.000004439 -0.000030232 -0.000018278 0.000004902 0.000034311 0.000002191 0.000027944 -0.000002418 0.000039943 -0.000011556 -0.000001871 -0.000039820 -0.000041012 0.000001708 0.000040927 -0.000017231 -0.000003152 -0.000038019 -0.000015229 -0.000037997 -0.000037236 -0.000013039 0.000041076 -0.000029365 -0.000025310 -0.000000342 -0.000258756 -0.000038855 -0.000001908 0.000001446 0.000007120 -0.000009274 0.000002653 0.000007513 0.000009955 0.000042400 0.000011811 0.000000375 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219150 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5567.inp" -scrdir="/scratch/" chk=000219150-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 000219150 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 12 12 12 12 12 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000882 0.000188 0.022900 0.006579 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.871981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.0458831573 190 448 190 58 58 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641574 0.000000 2.328470 1.383599 0.000000 3.715376 2.456731 2.748768 0.000000 4.139057 1.338089 2.319229 1.464178 0.000000 2.453304 2.876497 2.413741 1.434802 2.495744 0.000000 5.636926 2.413312 3.683237 2.584404 1.501169 3.881743 0.000000 4.908940 3.759061 4.174728 1.425960 2.534307 2.460292 3.011303 0.000000 2.937293 4.293354 3.725599 2.477191 3.801827 1.416943 5.060894 2.839744 0.000000 1.268412 2.522592 1.412958 2.520860 2.876389 1.478364 4.376669 3.816329 2.502035 0.000000 5.152516 4.911825 5.030828 2.455137 3.811599 2.822321 4.416257 1.405029 2.448480 4.300674 0.000000 6.469508 3.297472 4.538482 3.448594 2.533135 4.726048 1.417801 3.652657 5.826628 5.238155 4.985239 0.000000 6.471807 3.294368 4.537075 3.453849 2.533789 4.730914 1.417792 3.660753 5.833457 5.239924 4.994385 2.445374 0.000000 4.340620 5.131489 4.856158 2.848373 4.311895 2.443175 5.275683 2.456275 1.405384 3.791677 1.422517 5.934418 5.943017 0.000000 7.861025 4.565817 5.872136 4.720402 3.832333 6.064492 2.457067 4.682151 7.109748 6.620705 5.966545 1.413275 2.824715 7.069760 0.000000 7.862926 4.563590 5.871068 4.724193 3.832737 6.068255 2.456997 4.688382 7.115305 6.622105 5.974100 2.824567 1.413310 7.076913 2.445925 0.000000 8.476107 5.085657 6.439594 5.246834 4.342372 6.638298 2.841252 5.125249 7.676864 7.217644 6.406745 2.450296 2.450395 7.579749 1.414228 1.414217 0.000000 5.862542 4.096431 4.806751 2.181563 2.763143 3.452536 2.645442 1.094687 3.934431 4.698264 2.174967 3.115432 3.123721 3.450227 3.898157 3.904668 4.240762 0.000000 2.605297 4.912960 4.069804 3.454942 4.655862 2.160770 6.009236 3.934225 1.094888 2.681536 3.454863 6.783223 6.789584 2.191587 8.105334 8.110628 8.696913 5.028880 0.000000 6.228487 5.882826 6.097743 3.446520 4.698744 3.917821 5.056960 2.168116 3.437558 5.396162 1.095518 5.494265 5.504132 2.183139 6.286324 6.294843 6.652709 2.502702 4.360890 0.000000 6.195265 3.358740 4.413836 3.486453 2.737965 4.584490 2.177329 3.784030 5.639045 5.034982 4.999328 1.095894 3.437713 5.812987 2.179655 3.920440 3.443418 3.447962 6.531287 5.557595 0.000000 6.199638 3.353425 4.411374 3.495781 2.739139 4.593501 2.177374 3.797978 5.651674 5.038361 5.015588 3.437745 1.095885 5.828657 3.920579 2.179700 3.443495 3.461311 6.543120 5.574967 4.341670 0.000000 5.017600 6.203236 5.840722 3.943449 5.407008 3.437707 6.344885 3.444209 2.172654 4.672740 2.185347 6.961556 6.970724 1.095116 8.055022 8.062877 8.555500 4.349912 2.535108 2.510482 6.811570 6.828286 0.000000 2.525858 2.030910 1.023748 3.771735 3.213387 3.347368 4.443640 5.197630 4.566425 2.086797 6.037875 5.233893 5.230998 5.781599 6.516119 6.513831 7.073494 5.805194 4.739571 7.111185 5.080383 5.075185 6.722932 0.000000 8.587680 5.382895 6.641714 5.529188 4.707679 6.828091 3.446956 5.433173 7.824380 7.377555 6.635394 2.176057 3.920314 7.742799 1.095614 3.440334 2.180512 4.648304 8.806386 6.885073 2.506510 5.016166 8.688414 7.248656 0.000000 8.590827 5.379599 6.640099 5.534957 4.708302 6.834058 3.446893 5.442701 7.833367 7.379837 6.647442 3.920168 2.176062 7.754398 3.440312 1.095617 2.180463 4.657975 8.815066 6.898853 5.016030 2.506530 8.701341 7.245075 4.348233 0.000000 9.571317 6.156229 7.519031 6.316051 5.438143 7.718335 3.937020 6.101788 8.724364 8.313326 7.327506 3.443606 3.443666 8.556465 2.181115 2.181074 1.095771 5.152795 9.757491 7.470520 4.349244 4.349265 9.499633 8.125033 2.514025 2.513906 0.000000 C14H10N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,14,12,13,8,9,7,4,6,5,10,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s5;s4;s6;s1s3s6;s8;s7;s7;s9s11;s12;s13;s15s16;s8;s9;s11;s12;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9072177 0.3172037 0.2567071 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= 7503 NPrTT= 39168 LenC2= 6843 LenP2D= 23210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -723.007582022460 -722.320273860920 0.687308161540 -722.888161937222 -0.567888076303 -723.187890273855 -0.299728336633 -723.229335362886 -0.041445089031 -723.268411240621 -0.039075877735 -723.272969986296 -0.004558745675 -723.273492561890 -0.000522575594 -723.273543716725 -0.000051154835 -723.273556382080 -0.000012665355 -723.273559332022 -0.000002949941 -723.273412921722 0.000146410300 -723.273412954807 -0.000000033085 -723.273413141358 -0.000000186551 -723.273413227999 -0.000000086641 -723.273413273264 -0.000000045266 -723.273413275069 -0.000000001804 -723.273413275224 -0.000000000156 -723.273413275257 -0.000000000033 -723.273413275248 0.000000000009 -723.273413275 20 7.196733851404e+02 -3.817097082548e+03 1.307104400975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 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= 9.11D-15 1.19D-09 XBig12= 5.06D+02 1.48D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 2.10D+02 3.07D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 9.51D-01 1.13D-01. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 9.79D-04 5.23D-03. 72 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 3.07D-07 6.37D-05. 16 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 1.87D-11 5.71D-07. 3 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 2.40D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.020 8.279 162.619 -0.092 0.100 105.396 439.993 35.800 361.961 -0.315 0.274 205.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.700S 2017-11-28T08:53:31.000+01:00 -18.74152 -14.07424 -14.05573 -10.01218 -9.96249 -9.94632 -9.93905 -9.93058 -9.92979 -9.92885 -9.92825 -9.92575 -9.91798 -9.91797 -9.91773 -9.91736 -9.91725 -0.97233 -0.92876 -0.81063 -0.79440 -0.77190 -0.72062 -0.70569 -0.68922 -0.68524 -0.61811 -0.60835 -0.57006 -0.55644 -0.54125 -0.52013 -0.50667 -0.47393 -0.45673 -0.43862 -0.42302 -0.41580 -0.41133 -0.40345 -0.40007 -0.38521 -0.38356 -0.36618 -0.34527 -0.34210 -0.33321 -0.33056 -0.32772 -0.31274 -0.31057 -0.26705 -0.25901 -0.24688 -0.23685 -0.23670 -0.21059 -0.20901 -0.09276 -0.08441 -0.05171 -0.04779 -0.02060 0.01153 0.06529 0.08305 0.08671 0.09423 0.11077 0.11426 0.11931 0.12196 0.12847 0.13389 0.13494 0.14716 0.14890 0.17026 0.17743 0.18608 0.19704 0.20324 0.20703 0.21611 0.22977 0.23186 0.23992 0.25697 0.26378 0.26507 0.27790 0.28008 0.29078 0.29200 0.29311 0.31729 0.31761 0.33698 0.33932 0.34335 0.34699 0.35675 0.35820 0.36350 0.36917 0.37315 0.37611 0.38863 0.39651 0.39701 0.40702 0.41259 0.41490 0.41777 0.43353 0.44192 0.45267 0.45385 0.46505 0.49299 0.49896 0.50489 0.50875 0.51333 0.52350 0.54922 0.55787 0.56745 0.60333 0.60641 0.61489 0.61585 0.62788 0.64528 0.65078 0.67435 0.67778 0.68765 0.70462 0.72700 0.73374 0.77994 0.80447 0.80985 0.83698 0.85593 0.87290 0.89535 0.90815 0.92047 0.94031 0.94897 0.96588 0.99428 1.00219 1.02618 1.05728 1.08594 1.10466 1.11865 1.13464 1.15195 1.16345 1.19110 1.23357 1.23948 1.29353 1.31276 1.35544 1.46133 1.47101 1.50110 1.70814 22.24877 22.41218 22.48825 22.54215 22.54281 22.55811 22.57980 22.63016 22.65731 22.65959 22.68093 22.70414 22.76382 22.76959 31.41446 31.51393 41.56307 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.271727 0.048948 -0.437638 0.230699 -0.127617 0.157069 0.344285 -0.348379 -0.370312 0.116716 -0.235454 -0.373780 -0.373899 -0.223281 -0.223059 -0.222925 -0.236267 0.259406 0.278833 0.234874 0.246085 0.246084 0.238612 0.349358 0.230770 0.230739 0.231862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.271727 0.048948 -0.088281 0.230699 -0.127617 0.157069 0.344285 -0.088973 -0.091480 0.116716 -0.000580 -0.127695 -0.127815 0.015331 0.007712 0.007813 -0.004405 0.00000 1.17877420e+00 1.29202287e+00 -2.58809907e-03 2.26019766e+02 8.27897433e+00 1.62619439e+02 -9.21813696e-02 9.99448591e-02 1.05396488e+02 -49.0421 -5.6128 -0.0005 -0.0002 -0.0001 9.5566 12.2216 56.6536 68.5293 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 -49.0151 56.4311 68.4911 122.4006 154.8131 212.3502 223.9114 274.1914 299.5926 397.2670 404.0070 433.4163 455.9616 468.1351 471.3336 526.1506 577.0727 597.0390 610.1330 656.0009 667.6800 689.0605 704.1939 725.2215 763.7085 773.3426 782.4204 793.6723 800.2176 854.6156 906.1161 922.2694 960.4685 976.8310 986.0316 988.9651 997.8878 1011.2690 1022.0710 1028.9981 1068.6085 1078.0383 1089.9186 1129.0993 1173.3824 1175.6508 1187.9565 1211.7497 1256.6095 1284.8959 1311.3366 1343.6203 1370.3925 1392.2331 1399.1530 1428.3798 1445.8441 1466.3208 1487.3512 1518.5041 1570.9536 1585.3954 1613.4502 1615.1157 1629.9514 3125.7822 3131.3811 3134.9817 3142.3232 3148.4091 3152.2763 3160.4226 3166.7345 3171.4482 3531.5326 3.9786 5.9957 5.2274 5.5183 4.3962 5.7877 5.1162 6.1712 7.0449 2.8160 4.9474 4.2787 4.9819 4.3105 8.3233 6.7046 5.1947 5.9009 6.1634 2.4988 5.0215 6.0794 1.6817 7.3806 1.3583 2.0047 5.9646 1.4919 4.2156 1.2456 1.4932 1.4763 6.0509 1.3890 1.3794 6.2171 1.3222 1.3423 2.9413 2.1741 3.2475 1.6065 3.9027 1.9818 1.0534 1.0839 1.1146 2.8046 3.0174 1.9972 1.3586 3.5103 7.2824 2.0465 5.6331 2.1789 2.1878 2.6114 2.7420 4.8263 6.7176 6.0200 6.2185 6.3323 6.2159 1.0847 1.0880 1.0860 1.0927 1.0897 1.0969 1.0951 1.1018 1.1004 1.0786 0.0056 0.0112 0.0144 0.0487 0.0621 0.1538 0.1511 0.2734 0.3726 0.2618 0.4758 0.4736 0.6102 0.5566 1.0894 1.0936 1.0192 1.2393 1.3518 0.6336 1.3189 1.7007 0.4913 2.2871 0.4668 0.7064 2.1514 0.5537 1.5905 0.5360 0.7223 0.7398 3.2888 0.7809 0.7902 3.5826 0.7757 0.8088 1.8103 1.3563 2.1849 1.1000 2.7315 1.4886 0.8545 0.8827 0.9268 2.4263 2.8073 1.9427 1.3765 3.7338 8.0577 2.3371 6.4972 2.6192 2.6946 3.3081 3.5739 6.5568 9.7677 8.9150 9.5378 9.7323 9.7299 6.2443 6.2854 6.2888 6.3567 6.3640 6.4221 6.4448 6.5100 6.5210 7.9256 0.0013 0.4618 0.3780 3.1126 1.0323 0.0181 0.1071 1.8842 5.4839 0.0715 0.0013 6.6655 9.3744 0.0997 1.5403 12.3849 5.9627 9.6606 0.0155 1.2842 0.2682 0.1424 47.7984 11.4868 141.6699 59.6609 8.3533 46.0715 3.4851 0.0602 0.5104 6.1482 11.0680 0.0035 1.5866 3.4185 0.0623 0.5770 7.9047 14.2915 6.4565 9.0657 17.8729 40.7488 0.0084 3.7304 1.7700 23.6473 39.6477 20.1735 0.4444 10.2603 0.0593 2.0771 43.0515 8.6880 16.8329 18.5660 6.8160 3.9918 31.7525 1.2751 1.2592 29.5908 328.3419 1.4048 0.0826 2.3433 17.1345 7.1932 33.1566 6.2817 22.2731 20.6663 58.5947 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.09 0.05 -0.23 0.01 -0.05 0.23 0.01 0.00 0.00 -0.08 0.05 -0.22 0.01 -0.05 0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.11 0.09 -0.41 0.01 -0.09 0.41 0.01 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