Gaussian 09 GINC-KIMIK2019 CBGUSER 000210806 EM64L-G09RevD.01 20-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 221.60149999999993 0 1 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18580.inp" -scrdir="/scratch/" chk=000210806.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 000210806 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 1 2 2 2 3 3 3 4 5 5 6 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 4 7 8 5 10 11 6 6 7 9 12 13 17 18 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.6839 1.3647 1.4071 1.4416 1.4272 1.4964 1.4922 1.3652 1.4496 1.4023 1.4768 1.4047 1.406 1.1 1.1029 1.1013 1.1014 1.1001 1.1021 1.1033 1.1022 1.0999 1.3972 1.0892 1.3959 1.0917 1.3985 1.0899 1.3992 1.09 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 7 5 5 10 2 3 3 6 4 4 5 1 1 2 2 2 12 6 6 6 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 11 11 6 6 7 7 5 9 9 2 5 5 12 13 13 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 110.6603 121.2833 128.046 111.3037 113.4835 111.1514 107.0632 122.9159 132.0168 104.9515 110.016 122.7408 127.2428 123.1413 129.5647 107.2879 119.7122 119.1071 121.1791 111.3181 110.7295 111.7503 107.8049 107.2372 107.8144 108.5618 114.3652 109.2705 108.6607 107.5914 108.1866 107.6277 109.9931 114.9878 107.2586 108.259 108.4357 118.8215 121.1046 120.0663 118.9726 120.2103 120.8134 120.5441 119.4964 119.9584 120.4092 119.5953 119.9955 120.0585 119.9828 119.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 8 4 4 7 7 10 10 11 11 5 5 5 11 11 11 5 5 5 10 10 10 2 2 3 3 7 7 3 3 6 6 4 4 4 5 5 5 2 2 13 13 2 2 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 6 1 5 1 5 12 13 12 13 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 5 9 4 9 4 9 1 2 1 2 17 18 19 17 18 19 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 1.4051 -179.6753 177.6779 -1.4982 -1.1497 179.6743 138.2459 -41.3072 -43.0378 137.4091 80.4607 -104.0724 -153.2616 22.2053 -171.7882 66.7051 -54.7146 60.6597 -60.8469 177.7333 161.995 45.4517 -77.2889 -71.6469 171.8098 49.0693 -0.7753 179.0202 176.3896 -3.3943 -0.126 -179.9099 5.7831 -175.1119 -178.1546 0.9504 90.4009 -149.6885 -29.4781 -89.8405 30.0702 150.2805 179.022 -1.9862 -1.4345 177.5574 -179.4445 1.2491 1.0092 -178.2972 0.7804 -179.6068 -178.2223 1.3906 0.0784 -179.9522 179.3804 -0.6501 0.2796 179.9513 -179.3315 0.3403 -0.7171 179.611 179.3135 -0.3583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7494 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00284 0.00486 0.00671 0.01140 0.01293 0.01396 0.01459 0.01635 0.01824 0.01982 0.02045 0.02080 0.02103 0.02105 0.02115 0.02119 0.02124 0.02193 0.03835 0.04190 0.06825 0.06916 0.07183 0.07376 0.07382 0.07538 0.15601 0.15759 0.15791 0.15877 0.15999 0.15999 0.16000 0.16003 0.16009 0.16028 0.16038 0.16082 0.16120 0.16351 0.19596 0.21589 0.22011 0.22083 0.22235 0.23527 0.24393 0.24768 0.25016 0.25923 0.28199 0.29652 0.32701 0.33311 0.33363 0.33389 0.33419 0.33512 0.33540 0.33569 0.33719 0.33767 0.34042 0.34490 0.34682 0.34820 0.34862 0.34948 0.35104 0.35724 0.38363 0.39721 0.41124 0.41465 0.41767 0.43031 0.45187 0.45608 0.45750 0.46098 0.47027 0.50074 0.52197 RFO step: Lambda=-1.22892330D-07. 1 2 0.00106924 0.00000075 0.00000054 0.00000026 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.39863 2.65773 2.63406 2.70609 2.66680 2.78569 2.78082 2.57613 2.73012 2.66373 2.83549 2.67679 2.67844 2.09229 2.08781 2.08335 2.09019 2.10629 2.08255 2.09174 2.08359 2.10245 2.66801 2.06493 2.66335 2.06523 2.67083 2.07026 2.67429 2.07023 2.06970 1.91952 2.06830 2.29536 2.06081 2.09087 2.00679 1.84256 2.19426 2.27315 1.81476 1.95118 2.10571 2.22593 2.15363 2.22784 1.89619 2.11889 2.06436 2.09954 1.95693 1.92213 1.92061 1.87617 1.88029 1.90631 1.91439 1.96577 1.92368 1.88704 1.88730 1.88358 1.89960 1.91486 1.98652 1.88816 1.88534 1.88691 2.08487 2.10381 2.09439 2.08753 2.07505 2.12054 2.10583 2.08123 2.09602 2.10411 2.08342 2.09564 2.08418 2.09903 2.09995 0.03030 -3.11615 3.00386 -0.03259 -0.13204 3.11469 2.56514 -0.54643 -0.58255 2.58908 1.15080 -2.04738 -2.53214 0.55286 -2.73348 1.44720 -0.65740 0.92401 -1.17850 3.00008 2.68916 0.62623 -1.49043 -0.97786 -3.04079 1.12574 -0.01702 3.09775 3.09501 -0.01748 -0.00207 -3.11456 0.17901 -3.07347 -3.00992 0.02078 1.74528 -2.44964 -0.34714 -1.42772 0.66054 2.76304 -3.13763 -0.01202 -0.02667 3.09895 3.12722 -0.00241 0.01532 -3.11432 0.01749 -3.13951 -3.10821 0.01797 0.00544 -3.14131 3.13476 -0.01199 0.00298 3.13750 -3.12308 0.01144 -0.01455 3.13412 3.13223 -0.00228 -0.00016 0.00008 -0.00003 -0.00002 0.00001 -0.00006 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00010 0.00037 -0.00025 0.00004 0.00007 -0.00003 0.00002 -0.00004 0.00014 -0.00003 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00002 -0.00005 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00008 -0.00014 -0.00001 0.00027 -0.00009 -0.00002 0.00014 -0.00011 0.00007 0.00007 -0.00013 -0.00001 -0.00009 0.00018 -0.00011 0.00005 0.00007 -0.00005 0.00001 0.00017 0.00000 -0.00002 -0.00011 -0.00006 0.00014 0.00001 0.00003 -0.00011 -0.00002 -0.00001 -0.00008 0.00009 -0.00005 0.00003 0.00001 -0.00002 -0.00004 0.00007 -0.00004 0.00006 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00022 -0.00015 0.00041 -0.00037 0.00085 0.00008 -0.00024 -0.00034 -0.00072 -0.00082 0.00068 0.00092 0.00101 0.00126 -0.00120 -0.00129 -0.00136 -0.00144 -0.00153 -0.00160 0.00012 0.00023 0.00021 0.00033 0.00043 0.00042 0.00000 0.00000 -0.00001 -0.00002 -0.00021 -0.00022 -0.00068 0.00014 -0.00048 0.00035 -0.00054 -0.00056 -0.00059 -0.00053 -0.00056 -0.00058 -0.00006 0.00000 0.00004 0.00010 0.00004 0.00005 -0.00005 -0.00004 0.00001 0.00000 -0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00004 0.00000 -0.00047 0.00003 0.00003 -0.00007 0.00000 -0.00016 0.00000 -0.00006 -0.00005 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00006 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00016 -0.00008 -0.00009 -0.00012 0.00005 0.00010 -0.00016 0.00003 -0.00007 0.00005 0.00010 -0.00005 -0.00004 0.00018 0.00002 -0.00016 -0.00006 0.00003 0.00004 0.00001 0.00007 -0.00003 -0.00009 0.00003 0.00000 -0.00007 0.00007 0.00000 -0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00024 -0.00012 0.00025 -0.00017 0.00068 0.00025 0.00066 0.00074 0.00020 0.00029 0.00043 0.00058 0.00051 0.00067 -0.00042 -0.00040 -0.00051 -0.00049 -0.00048 -0.00058 -0.00077 -0.00074 -0.00075 -0.00075 -0.00072 -0.00072 -0.00022 0.00018 0.00024 -0.00019 0.00012 -0.00031 -0.00056 -0.00010 -0.00043 0.00003 0.00162 0.00157 0.00160 0.00210 0.00204 0.00207 0.00001 0.00007 -0.00007 -0.00002 -0.00010 -0.00001 -0.00001 0.00007 0.00001 0.00007 -0.00004 0.00002 0.00016 0.00001 0.00007 -0.00007 0.00013 0.00002 0.00008 -0.00004 -0.00022 -0.00010 -0.00007 0.00004 -0.00037 0.00040 -0.00022 -0.00003 0.00007 -0.00019 0.00002 -0.00010 0.00009 -0.00003 -0.00013 0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00011 0.00002 0.00003 -0.00003 0.00001 0.00003 0.00006 0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 0.00010 -0.00010 0.00000 -0.00025 0.00004 0.00037 -0.00025 0.00001 0.00007 -0.00006 0.00016 0.00002 -0.00017 0.00017 -0.00006 0.00002 -0.00017 0.00007 0.00010 -0.00004 0.00008 0.00014 -0.00009 0.00001 -0.00011 -0.00013 0.00020 0.00000 0.00002 -0.00014 0.00003 0.00004 -0.00010 0.00013 -0.00008 0.00001 0.00000 -0.00004 -0.00003 0.00008 -0.00006 0.00008 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00047 -0.00027 0.00066 -0.00054 0.00153 0.00033 0.00041 0.00040 -0.00052 -0.00053 0.00110 0.00150 0.00153 0.00193 -0.00161 -0.00169 -0.00186 -0.00193 -0.00201 -0.00218 -0.00065 -0.00052 -0.00053 -0.00042 -0.00028 -0.00030 -0.00023 0.00018 0.00023 -0.00021 -0.00009 -0.00053 -0.00125 0.00004 -0.00091 0.00038 0.00109 0.00100 0.00101 0.00156 0.00148 0.00149 -0.00004 0.00007 -0.00003 0.00008 -0.00005 0.00004 -0.00006 0.00003 0.00002 0.00007 -0.00008 -0.00003 0.00016 0.00002 0.00006 -0.00007 0.00007 0.00000 0.00002 -0.00005 -0.00017 -0.00010 -0.00003 0.00004 3.39826 2.65813 2.63385 2.70605 2.66687 2.78551 2.78084 2.57603 2.73022 2.66370 2.83536 2.67680 2.67839 2.09230 2.08783 2.08338 2.09019 2.10628 2.08266 2.09177 2.08363 2.10242 2.66801 2.06496 2.66342 2.06523 2.67089 2.07027 2.67429 2.07024 2.06971 1.91962 2.06820 2.29535 2.06056 2.09090 2.00716 1.84231 2.19426 2.27321 1.81470 1.95134 2.10573 2.22576 2.15380 2.22778 1.89621 2.11872 2.06443 2.09964 1.95689 1.92222 1.92075 1.87608 1.88030 1.90620 1.91426 1.96598 1.92369 1.88706 1.88716 1.88361 1.89963 1.91476 1.98665 1.88808 1.88535 1.88690 2.08483 2.10378 2.09447 2.08748 2.07513 2.12051 2.10580 2.08127 2.09601 2.10410 2.08343 2.09565 2.08421 2.09902 2.09993 0.03077 -3.11642 3.00452 -0.03314 -0.13051 3.11502 2.56555 -0.54603 -0.58306 2.58855 1.15190 -2.04588 -2.53061 0.55479 -2.73509 1.44551 -0.65927 0.92208 -1.18051 2.99791 2.68851 0.62571 -1.49096 -0.97828 -3.04107 1.12544 -0.01724 3.09793 3.09524 -0.01769 -0.00216 -3.11509 0.17776 -3.07343 -3.01084 0.02116 1.74637 -2.44864 -0.34613 -1.42615 0.66202 2.76453 -3.13768 -0.01195 -0.02670 3.09902 3.12717 -0.00237 0.01526 -3.11429 0.01752 -3.13944 -3.10829 0.01794 0.00560 -3.14128 3.13482 -0.01206 0.00305 3.13750 -3.12305 0.01140 -0.01472 3.13402 3.13220 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000020 0.004988 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.315412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 5 5 6 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 4 7 8 5 10 11 6 6 7 9 12 13 17 18 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 30 1.7985 1.4064 1.3939 1.432 1.4112 1.4741 1.4715 1.3632 1.4447 1.4096 1.5005 1.4165 1.4174 1.1072 1.1048 1.1025 1.1061 1.1146 1.102 1.1069 1.1026 1.1126 1.4118 1.0927 1.4094 1.0929 1.4133 1.0955 1.4152 1.0955 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 7 5 5 10 2 3 3 6 4 4 5 1 1 2 2 2 12 6 6 6 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 11 11 6 6 7 7 5 9 9 2 5 5 12 13 13 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 109.9805 118.5046 131.5142 118.0759 119.7977 114.9803 105.571 125.7218 130.2417 103.978 111.7942 120.6484 127.5367 123.3937 127.6459 108.6435 121.4035 118.2791 120.2949 112.1237 110.1301 110.0431 107.4967 107.7325 109.2234 109.6864 112.6306 110.2189 108.1193 108.1345 107.9214 108.8388 109.7133 113.8194 108.1837 108.0222 108.1118 119.4543 120.5395 119.9998 119.6068 118.8915 121.498 120.6549 119.2458 120.0933 120.5567 119.3711 120.0716 119.4147 120.2656 120.3184 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 8 4 4 7 7 10 10 11 11 5 5 5 11 11 11 5 5 5 10 10 10 2 2 3 3 7 7 3 3 6 6 4 4 4 5 5 5 2 2 13 13 2 2 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 7 7 7 7 8 8 8 8 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 6 1 5 1 5 12 13 12 13 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 5 9 4 9 4 9 1 2 1 2 17 18 19 17 18 19 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 1.736 -178.542 172.1085 -1.8674 -7.5653 178.4588 146.9715 -31.308 -33.3774 148.3431 65.9361 -117.3064 -145.0811 31.6764 -156.6167 82.9183 -37.6664 52.9419 -67.523 171.8922 154.0773 35.8802 -85.3953 -56.0272 -174.2243 64.5002 -0.9751 177.4879 177.3313 -1.0013 -0.1187 -178.4512 10.2565 -176.0969 -172.4559 1.1907 99.9974 -140.3542 -19.8896 -81.8023 37.8461 158.3106 -179.7732 -0.6887 -1.528 177.5565 179.1767 -0.1383 0.8775 -178.4375 1.0023 -179.8807 -178.0873 1.0298 0.3117 -179.9836 179.6083 -0.6869 0.1705 179.7653 -178.9391 0.6557 -0.8336 179.5718 179.4637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 221.60149999999993 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721445 0.000000 3.440398 3.670567 0.000000 3.886936 1.364716 3.660223 0.000000 2.794639 2.262590 1.427167 2.306465 0.000000 3.923870 2.195334 2.527172 1.365172 1.449606 0.000000 1.683878 1.407139 2.585047 2.279822 1.402312 2.262027 0.000000 3.227983 1.441605 5.048379 2.446197 3.671314 3.571603 2.560980 0.000000 5.327850 3.614075 3.119759 2.495068 2.621724 1.476793 3.704208 4.910194 0.000000 4.226623 4.504419 1.496443 4.391988 2.414120 3.236044 3.492939 5.854755 3.527369 0.000000 3.142307 4.330523 1.492158 4.687350 2.441421 3.771174 3.013676 5.528270 4.522463 2.465219 0.000000 3.174999 2.461427 5.643337 3.615795 4.403376 4.589841 3.125747 1.404661 5.976560 6.611984 5.777043 0.000000 4.433069 2.454956 6.049532 2.957936 4.639500 4.238255 3.701041 1.405953 5.382461 6.648724 6.712515 2.448393 0.000000 4.343441 3.732351 7.025353 4.787526 5.774943 5.883198 4.479767 2.411938 7.230257 7.941092 7.122193 1.397187 2.806346 0.000000 5.326858 3.728410 7.352926 4.315770 5.955513 5.614871 4.895900 2.413808 6.750457 7.972981 7.893554 2.809467 1.395883 2.423660 0.000000 5.290344 4.226812 7.775710 5.072307 6.433937 6.314246 5.212150 2.785263 7.565996 8.543414 8.072555 2.427786 2.425616 1.398547 1.399231 0.000000 5.798009 4.141374 3.545537 3.037035 3.155905 2.138254 4.225238 5.392855 1.100022 3.487492 5.030510 6.579208 5.673782 7.786977 7.045354 7.991567 0.000000 5.578965 4.289331 2.807541 3.349072 2.804906 2.133147 4.083591 5.657579 1.102898 3.278908 4.127856 6.579624 6.297260 7.897076 7.663702 8.373718 1.779994 0.000000 6.028736 3.967862 4.103005 2.683516 3.472495 2.144588 4.360936 5.087900 1.101336 4.623491 5.424943 6.156610 5.426582 7.321905 6.722686 7.570302 1.772284 1.781163 0.000000 5.049542 5.530929 2.121724 5.386289 3.346941 4.150331 4.460703 6.894764 4.210799 1.101389 2.700610 7.582652 7.732246 8.928365 9.055884 9.590102 4.161504 3.711703 5.278141 0.000000 3.909054 4.567117 2.192697 4.691669 2.795231 3.757122 3.497025 5.779517 4.295398 1.100114 2.788524 6.500210 6.523494 7.755854 7.778026 8.323112 4.156934 4.237854 5.384336 1.788484 0.000000 4.842388 4.520060 2.131318 4.114436 2.628732 2.935535 3.805073 5.884374 2.894299 1.102090 3.415469 6.831477 6.490236 8.135355 7.855059 8.586133 2.585352 2.787514 3.981907 1.778024 1.783727 0.000000 4.212467 5.361298 2.107333 5.583139 3.342568 4.531305 4.086524 6.594643 5.011474 2.779982 1.103284 6.833345 7.772444 8.180012 8.972399 9.153443 5.490700 4.397686 5.909659 2.560189 3.252998 3.740800 0.000000 2.931006 4.103737 2.136815 4.574824 2.612744 3.853132 2.887027 5.179411 4.730499 3.418379 1.102188 5.226034 6.473147 6.553688 7.576250 7.613380 5.426860 4.376176 5.478236 3.735584 3.759647 4.247544 1.775840 0.000000 2.767666 4.541475 2.196093 5.118018 2.917365 4.350639 3.137845 5.598947 5.251100 2.711510 1.099878 5.772428 6.757736 7.041565 7.863938 7.988070 5.631583 4.992950 6.200758 2.990858 2.584298 3.751279 1.785319 1.786417 0.000000 2.715878 2.701104 5.253086 3.894019 4.181211 4.613102 2.931921 2.177229 6.011926 6.360816 5.151641 1.089239 3.438412 2.159511 3.898365 3.413357 6.716440 6.445638 6.265412 7.242214 6.298625 6.727542 6.162462 4.469434 5.167767 0.000000 4.918988 2.675381 5.982764 2.722937 4.593553 3.955368 3.927503 2.170983 4.902111 6.407830 6.856670 3.434620 1.091708 3.897935 2.168301 3.419291 5.027422 5.909407 4.914425 7.497190 6.319866 6.078665 7.875192 6.755525 6.952863 4.337796 0.000000 4.781136 4.611821 7.656324 5.717227 6.498830 6.734581 5.179728 3.400970 8.099541 8.643160 7.566110 2.153979 3.896247 1.089916 3.410917 2.160146 8.715691 8.687135 8.200901 9.580544 8.444748 8.935370 8.588730 6.904216 7.445269 2.479651 4.987817 0.000000 6.306500 4.605988 8.184907 5.004654 6.782281 6.313832 5.810922 3.403244 7.325875 8.695044 8.822843 3.899410 2.153918 3.411114 1.089976 2.161207 7.509724 8.306804 7.230691 9.790911 8.480815 8.477400 9.896199 8.565172 8.788086 4.988215 2.493454 4.310441 0.000000 6.248961 5.315552 8.851046 6.137895 7.518022 7.395458 6.279359 3.874023 8.627251 9.608273 9.104600 3.412295 3.410276 2.159458 2.159809 1.088771 9.038179 9.447249 8.592869 10.655191 9.353165 9.654339 10.185191 8.622252 8.982603 4.309144 4.317367 2.486927 2.487846 0.000000 0.9457372 0.3027038 0.2447163 -9.95486 -9.93213 -9.92393 -9.91653 -9.91335 -9.91158 -9.90948 -9.90894 -9.90857 -9.90680 -9.88580 -9.20877 -7.03430 -7.02020 -7.01988 -0.97371 -0.85554 -0.83422 -0.80225 -0.75644 -0.69539 -0.68771 -0.68329 -0.64530 -0.63820 -0.59985 -0.55989 -0.55137 -0.51693 -0.50810 -0.48680 -0.45168 -0.43405 -0.42965 -0.42336 -0.41040 -0.39823 -0.39140 -0.38713 -0.38192 -0.36617 -0.35835 -0.35302 -0.34513 -0.33629 -0.33196 -0.32555 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9.347826 3.446462 3.445085 2.181159 2.183371 1.095239 9.126209 9.380731 8.437358 10.898458 9.906393 9.809173 10.412558 8.838905 9.365548 4.345639 4.359763 2.514691 2.517001 0.000000 0.9196503 0.2944820 0.2347016 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7450 LenP2D= 24258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1088.70697481491 -1088.71322763186 -0.006252816946 -1088.89992830339 -0.186700671527 -1088.96738952928 -0.067461225892 -1088.99927272013 -0.031883190855 -1089.00160524462 -0.002332524489 -1089.00191424990 -0.000309005279 -1089.00195775033 -0.000043500434 -1089.00196153764 -0.000003787307 -1089.00199484816 -0.000033310516 -1089.00199504151 -0.000000193350 -1089.00199500662 0.000000034884 -1089.00199519599 -0.000000189362 -1089.00199520145 -0.000000005461 -1089.00199520208 -0.000000000627 -1089.00199520210 -0.000000000023 -1089.00199520211 -0.000000000010 -1089.00199520 17 1.085129998256e+03 -4.928134448537e+03 1.567708277411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22118922e-01 5.49076058e-01 -3.42577784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010762648 0.055277261 -0.013084984 -0.002394923 0.023087804 -0.002746955 -0.008248020 0.015458932 -0.015153777 0.003805100 -0.027728046 0.002099181 0.000277621 -0.015810706 0.007086322 -0.013226587 0.020386254 -0.003325654 0.004964987 -0.050019861 0.011330902 0.016625758 -0.004755526 0.000679481 0.006311960 -0.009870810 0.005096122 0.008298006 -0.008780001 0.010740977 0.010946353 -0.006579473 0.010971540 0.003481887 0.002647768 0.003307502 0.006526513 -0.006578534 -0.002259874 -0.004100101 0.008565561 0.004331415 -0.005660183 -0.006908988 -0.004539743 -0.011328515 0.002214668 -0.000844714 0.002496249 -0.002620433 -0.003703134 0.000743670 0.002002409 -0.000651970 -0.002458463 -0.000406112 -0.000121813 0.002562215 0.000868317 -0.000326172 -0.004746918 0.005688073 -0.004188392 -0.000334782 -0.000486273 -0.000003762 0.002006844 0.001103466 -0.000233592 -0.000246016 -0.001182093 -0.000052534 -0.001535293 0.002704606 -0.005663211 0.001725784 0.000594314 0.001301770 0.002418459 -0.000087259 0.000116124 -0.001583335 0.002793274 0.002032885 -0.002052515 -0.002368185 -0.001959698 -0.004513107 0.000789593 -0.000234241 0.055277261 0.010785213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.01544374183 -1089.01546644018 -0.000022698345 -1089.01546618127 0.000000258909 -1089.01546652957 -0.000000348302 -1089.01546654290 -0.000000013331 -1089.01546654835 -0.000000005446 -1089.01546654846 -0.000000000113 -1089.01546654847 -0.000000000011 -1089.01546654847 0.000000000004 -1089.01546655 9 1.084586481948e+03 -4.895773015198e+03 1.551888576095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.723406 -14.082595 -14.019306 -14.011041 -9.984657 -9.955550 -9.941571 -9.930872 -9.922079 -9.918794 -9.910898 -9.910042 -9.908938 -9.907001 -9.906526 -9.893740 -9.202277 -7.028472 -7.013926 -7.013792 -0.967263 -0.854590 -0.808706 -0.793766 -0.754470 -0.701591 -0.682641 -0.677825 -0.649499 -0.640428 -0.604035 -0.555722 -0.549591 -0.513088 -0.506129 -0.483661 -0.452555 -0.437011 -0.427231 -0.415912 -0.409027 -0.396625 -0.390412 -0.385587 -0.377220 -0.366919 -0.357233 -0.353207 -0.349486 -0.338551 -0.330317 -0.327902 -0.322861 -0.309892 -0.300147 -0.286866 -0.255607 -0.242927 -0.228711 -0.221212 -0.204671 -0.160634 -0.055725 -0.039165 -0.028344 -0.006348 0.026456 0.072599 0.087914 0.093460 0.095689 0.103041 0.116837 0.127990 0.131258 0.136117 0.138079 0.145293 0.153720 0.160603 0.162967 0.164817 0.169051 0.181021 0.183865 0.193052 0.194203 0.210779 0.215535 0.217181 0.225737 0.238619 0.257960 0.265642 0.268917 0.275052 0.277221 0.286679 0.297916 0.302751 0.309449 0.317392 0.330223 0.331635 0.345155 0.351331 0.358576 0.365926 0.368301 0.375297 0.378149 0.383626 0.390614 0.398792 0.411875 0.415380 0.420523 0.426313 0.436389 0.445941 0.455022 0.466253 0.479977 0.490495 0.501097 0.505476 0.535807 0.553148 0.577039 0.589876 0.603733 0.613866 0.620897 0.629305 0.649468 0.655674 0.667233 0.698054 0.709668 0.715761 0.729734 0.774054 0.786129 0.824864 0.868703 0.871981 0.889647 0.909833 0.910880 0.928855 0.943175 0.953181 0.957041 1.001251 1.007561 1.022088 1.043321 1.048205 1.065422 1.083200 1.090141 1.117622 1.122817 1.133645 1.162650 1.176774 1.180871 1.226770 1.243159 1.256033 1.307711 1.316801 1.419574 1.483017 1.488498 1.560810 5.881302 5.895669 5.944115 8.882588 22.283359 22.358810 22.536795 22.549865 22.555451 22.565600 22.585530 22.630661 22.641310 22.673025 22.713629 22.768606 31.487180 31.530454 31.577174 217.798558 137.016818 22.045140 22.047206 22.048512 15.956135 15.956492 15.955460 15.954279 15.957819 15.957995 15.954739 15.955933 15.955949 15.956183 15.954607 15.955979 21.398427 20.478785 20.498179 20.497914 1.898220 1.837223 2.234296 2.067841 1.814876 2.107958 1.604439 1.649122 1.469598 1.572232 1.627279 1.483716 1.659931 1.662823 1.558304 1.521058 1.323091 1.414711 1.378630 1.520095 1.371112 1.182175 1.313932 1.385417 1.199232 1.097710 1.366181 1.140219 1.193315 1.235627 1.282554 1.162467 1.438918 1.484722 1.870261 2.271426 1.337723 1.878245 1.190058 1.664287 1.573424 1.746244 1.691374 1.395537 2.688188 2.039757 1.810519 1.439234 1.571420 1.441364 1.495286 1.363216 1.208814 1.386286 1.152283 1.230134 1.648655 1.279435 1.351284 1.331909 1.268384 1.276659 1.701395 1.240913 1.289392 1.290132 1.274447 1.523065 1.344181 1.062561 1.415839 1.329151 1.494735 1.261673 1.583135 1.554666 1.559898 1.741737 1.405029 1.634664 1.888275 1.212258 1.380017 1.846759 1.837139 1.934042 1.573165 1.612893 2.448393 1.653418 1.634774 1.540532 2.016433 1.941938 1.773986 1.680877 1.807342 2.274158 1.848905 2.165805 2.430597 1.635371 2.424111 2.391792 2.547841 1.956118 2.181930 3.019646 2.289072 2.143727 2.399079 2.107955 2.434524 2.978152 1.886650 2.141227 2.278063 2.703988 2.964376 2.557613 2.338605 2.465385 2.838448 2.837278 2.786432 2.726982 2.958279 2.931370 2.891512 2.936395 2.822562 2.832337 2.899827 2.839354 2.839000 2.866272 3.020382 2.603341 2.631395 2.701459 2.849253 2.677062 2.622387 2.615482 2.652907 2.707771 2.677037 3.408194 2.754803 2.753255 2.659545 2.731571 4.103998 3.855458 3.286870 4.334871 16.515834 16.574322 16.506058 34.916461 57.409305 57.409544 57.408536 57.390602 57.406070 57.407779 57.400794 57.392535 57.390189 57.396376 57.387871 57.381570 80.082812 80.053788 80.070604 562.040280 1.084586481948D+03 PT2386.100S 2017-11-20T16:11:32.000+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 23 24 25 26 27 28 29 30 Cl N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.074700 -0.217740 -0.163697 -0.075387 0.269376 0.112101 -0.320159 0.501563 -0.784541 -0.645713 -0.647385 -0.374132 -0.393500 -0.215261 -0.203859 -0.248416 0.230684 0.251910 0.244787 0.225608 0.215597 0.246006 0.230845 0.239705 0.213599 0.262845 0.270858 0.232050 0.233488 0.234070 0.00000 -9.95555 -9.94157 -9.93087 -9.92208 -9.91879 -9.91090 -9.91004 -9.90894 -9.90700 -9.90653 -9.89374 -9.20228 -7.02847 -7.01393 -7.01379 -0.96726 -0.85459 -0.80871 -0.79377 -0.75447 -0.70159 -0.68264 -0.67782 -0.64950 -0.64043 -0.60404 -0.55572 -0.54959 -0.51309 -0.50613 -0.48366 -0.45255 -0.43701 -0.42723 -0.41591 -0.40903 -0.39662 -0.39041 -0.38559 -0.37722 -0.36692 -0.35723 -0.35321 -0.34949 -0.33855 -0.33032 -0.32790 -0.32286 -0.30989 -0.30015 -0.28687 -0.25561 -0.24293 -0.22871 -0.22121 -0.20467 -0.16063 -0.05573 -0.03917 -0.02834 -0.00635 0.02646 0.07260 0.08791 0.09346 0.09569 0.10304 0.11684 0.12799 0.13126 0.13612 0.13808 0.14529 0.15372 0.16060 0.16297 0.16482 0.16905 0.18102 0.18387 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0.28596 0.42941 -0.74750 1.09530 -0.75101 0.16889 -0.63150 1.37587 -0.19139 1.75414 0.21154 -0.02076 0.10544 0.23500 -0.29926 -0.25790 0.29891 -0.16080 0.24082 -0.10632 -0.18081 -0.19702 0.49356 0.02534 -0.79912 0.25407 -1.84736 -0.83022 -1.65289 -0.87757 -0.06740 1.54894 2.09737 0.28679 -0.67066 -0.14655 0.15059 0.01840 0.53365 0.18377 -0.06674 -0.10010 -0.20467 -0.30941 0.18631 -0.49534 0.04788 -0.42386 -0.01973 -0.01036 0.88561 1.13372 -0.10006 -0.14795 0.18464 -0.11609 0.06618 0.13528 0.15551 0.51397 -1.85759 2.01851 -0.03740 0.19850 0.19099 1.05942 0.40938 2.94313 0.57555 -0.05580 0.23650 0.70587 2.22281 -0.49476 0.02090 -0.00281 0.00639 -0.04716 -0.06589 0.01694 0.14580 0.01109 -0.02539 0.03581 0.01308 0.00778 -0.00156 -0.00183 0.00723 -0.04921 -0.04486 0.00419 -0.01505 -0.00959 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97502 1.00906 1.09778 0.90781 1.80317 1.78227 1.80184 0.22679 0.22879 0.22762 0.93355 0.66368 0.90915 0.93358 0.58318 0.94627 1.15924 0.83095 0.83149 0.73160 0.98802 0.92403 1.14592 0.10251 0.08250 0.40782 1.15912 0.83118 0.80676 0.73746 0.94916 1.04239 1.09004 0.11310 0.18344 0.26987 1.16007 0.82993 0.90887 0.83746 0.98653 0.89627 0.93849 0.09727 0.12696 0.30546 1.17427 0.81411 0.74877 0.33712 0.84480 0.89528 0.86775 -0.13915 -0.06519 0.22870 1.17436 0.81405 0.76697 0.33434 0.85446 0.91220 0.80904 0.00594 -0.02270 0.22608 1.17433 0.81411 0.73576 0.64748 0.87823 0.75304 0.92770 0.11579 -0.04208 0.25399 1.17437 0.81413 0.76689 0.29518 0.79474 0.93747 0.84867 -0.10492 -0.10377 0.10714 1.17417 0.81436 0.72443 0.70962 0.92143 0.89394 0.92593 0.21300 0.17979 0.21259 1.17429 0.81433 0.73243 0.70927 0.88025 0.94068 0.85483 0.16765 0.20596 0.14862 1.17428 0.81437 0.73302 0.69936 0.94634 0.81701 0.91480 0.21681 0.11614 0.19308 1.17436 0.81409 0.75279 0.53267 0.92745 0.89432 0.80130 0.08009 0.16356 0.22373 1.17437 0.81408 0.75421 0.54708 0.92252 0.90558 0.79104 0.06573 0.18144 0.22279 1.17442 0.81415 0.75598 0.52608 0.91271 0.89996 0.79152 -0.00283 0.13112 0.21028 1.17442 0.81415 0.75578 0.52580 0.91925 0.89684 0.78795 0.02004 0.09672 0.21658 1.17441 0.81418 0.75518 0.53224 0.93781 0.87837 0.78839 0.14699 0.02852 0.19315 0.50850 0.26482 0.50613 0.25166 0.50671 0.24682 0.51301 0.26786 0.51018 0.27533 0.51449 0.24493 0.51252 0.26850 0.51174 0.25019 0.51053 0.27492 0.51359 0.22974 0.51064 0.21557 0.51574 0.25728 0.51566 0.25581 0.51564 0.25463 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 28 29 30 Cl N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.002609 -0.204076 -0.182521 -0.087303 0.293541 0.125268 -0.258361 0.470097 -0.769249 -0.628304 -0.625203 -0.364376 -0.378836 -0.213368 -0.207532 -0.249253 0.226679 0.242216 0.246471 0.219124 0.214488 0.240584 0.218980 0.238075 0.214549 0.256676 0.273793 0.226974 0.228535 0.229721 0.00000 5.80939265e-01 2.72947428e-01 -1.19443575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4766 0.6938 -0.3036 1.6595 -82.7058 -98.1694 -103.6435 -1.0050 -0.9525 5.1528 12.1338 -3.3299 -8.8039 -1.0050 -0.9525 5.1528 -49.3091 -48.1095 3.6373 -13.1836 -11.8063 -8.1502 -6.4339 -15.2141 3.2565 -9.0668 -4125.9027 -1351.0303 -282.3695 4.3161 4.3825 -35.9380 0.0781 6.9464 -8.5865 -936.9020 -846.3348 -268.6139 55.1945 5.2907 -2.8073 0 -1089.0154665 5.319E-9 3.835E-5 9.0211912,-2.4756769,-6.5455143,-0.7471581,-0.7081602,3.8309938 C01 [X(C12H14Cl1N3)] 0.5809393 0.2729474 -0.1194436 @ 0.000034730 -0.000147046 0.000050732 0.000041127 0.000105144 0.000041285 0.000071553 0.000021177 -0.000045196 0.000037843 -0.000124804 -0.000012227 0.000022488 -0.000024594 0.000007837 -0.000063877 0.000003368 0.000036255 -0.000091672 0.000159583 -0.000105722 -0.000000729 -0.000030166 -0.000016403 -0.000019424 0.000045965 -0.000011722 -0.000075457 0.000041344 0.000030820 -0.000006957 -0.000015850 -0.000003059 0.000011618 0.000005274 0.000002804 0.000028536 0.000001312 0.000000047 0.000008162 0.000008585 0.000013055 -0.000015660 -0.000005904 0.000011288 -0.000009412 -0.000010696 -0.000012578 0.000007565 0.000005188 -0.000005415 0.000003875 -0.000004607 0.000003977 0.000004805 -0.000010818 0.000001752 -0.000001249 0.000002203 0.000001288 0.000003176 -0.000000017 -0.000008718 0.000002815 -0.000027371 -0.000003363 0.000003938 0.000006795 0.000008907 -0.000002690 0.000002422 0.000003271 0.000005903 0.000004242 0.000004935 0.000004831 0.000004332 0.000002400 -0.000003028 -0.000004858 0.000000342 -0.000001380 -0.000000810 0.000001784 0.000000068 -0.000005796 -0.000000131 -0.000001496 -0.000003593 0.000001758 221.60149999999993 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210806 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.60149999999993 0 1 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4673.inp" -scrdir="/scratch/" chk=000210806-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 000210806 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000040 0.008385 0.002058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.799986e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.2825144589 196 452 196 62 62 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 30 30 30 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 0 0 0 221.60149999999993 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817260 0.000000 3.444385 3.660466 0.000000 4.017197 1.406410 3.675809 0.000000 2.884137 2.277295 1.411208 2.325517 0.000000 4.014249 2.205831 2.541539 1.363228 1.444718 0.000000 1.798478 1.393886 2.559016 2.293605 1.409586 2.248989 0.000000 3.364589 1.431999 5.040992 2.439440 3.687996 3.555661 2.576726 0.000000 5.441492 3.643417 3.183216 2.489030 2.641996 1.500476 3.718497 4.899934 0.000000 4.420160 4.633649 1.474126 4.459895 2.474409 3.242980 3.636937 6.015051 3.466622 0.000000 3.333149 4.416329 1.471547 4.753188 2.494175 3.791931 3.125883 5.646227 4.523216 2.484083 0.000000 3.285502 2.484140 5.675718 3.683410 4.466807 4.643052 3.164829 1.416497 6.046817 6.797176 5.943919 0.000000 4.637669 2.445966 6.048585 2.854521 4.649677 4.161458 3.745706 1.417371 5.276391 6.840780 6.847085 2.457841 0.000000 4.509703 3.764602 7.080507 4.832889 5.853981 5.926493 4.551256 2.442657 7.276921 8.167928 7.331396 1.411848 2.825932 0.000000 5.569500 3.738720 7.380144 4.235930 5.992802 5.556806 4.970543 2.443183 6.650595 8.204523 8.075797 2.828287 1.409386 2.442311 0.000000 5.523246 4.260709 7.834452 5.064155 6.508163 6.316756 5.304718 2.829133 7.545313 8.798223 8.294527 2.454722 2.452973 1.413344 1.415172 0.000000 5.876013 4.227335 3.509351 3.109609 3.139477 2.174541 4.245042 5.467156 1.107191 3.326109 4.950117 6.696087 5.708799 7.901338 7.086950 8.079665 0.000000 5.712833 4.290459 2.956143 3.310431 2.852079 2.147813 4.103554 5.611539 1.104821 3.272016 4.137255 6.615043 6.158928 7.906697 7.526997 8.313670 1.783828 0.000000 6.136090 3.944535 4.198904 2.604865 3.492795 2.144934 4.348645 4.998514 1.102463 4.568857 5.469712 6.186690 5.165840 7.301429 6.459117 7.428348 1.784614 1.799480 0.000000 5.269311 5.608758 2.120144 5.377064 3.364534 4.082098 4.577213 7.009314 4.043852 1.106084 2.698419 7.737326 7.871311 9.128457 9.241425 9.810612 3.903958 3.572950 5.120189 0.000000 4.240297 4.897375 2.163295 4.940801 2.980497 3.898339 3.825193 6.174215 4.330279 1.114601 2.856790 6.894124 6.991159 8.215868 8.299330 8.848972 4.075061 4.300749 5.418079 1.797936 0.000000 4.959765 4.577431 2.123782 4.113108 2.632012 2.891737 3.868275 5.956893 2.795006 1.102039 3.422383 6.929327 6.581320 8.261212 7.973606 8.727950 2.387551 2.783138 3.870792 1.787933 1.792420 0.000000 4.422933 5.417219 2.107753 5.594046 3.362601 4.497215 4.180532 6.686203 4.932728 2.707103 1.106902 7.000605 7.860984 8.389988 9.114554 9.356538 5.310184 4.328024 5.888306 2.448510 3.193077 3.673880 0.000000 3.160446 4.166434 2.115597 4.618864 2.644430 3.852174 2.980216 5.274581 4.708912 3.421093 1.102591 5.397994 6.561591 6.760921 7.714303 7.809587 5.343448 4.328567 5.510883 3.685098 3.861166 4.224390 1.789599 0.000000 2.978958 4.718557 2.173853 5.281204 3.034990 4.451565 3.332272 5.826354 5.331442 2.849438 1.112569 6.002925 7.052271 7.336198 8.212876 8.343972 5.643058 5.078044 6.307397 3.139905 2.778380 3.870935 1.795845 1.793380 0.000000 2.719563 2.732430 5.290509 4.019452 4.258144 4.717649 2.948547 2.184833 6.154098 6.518167 5.306101 1.092714 3.450138 2.174874 3.920633 3.442339 6.861658 6.559294 6.415607 7.378077 6.617502 6.814307 6.341200 4.660306 5.322684 0.000000 5.107410 2.641411 5.945302 2.531958 4.559582 3.809995 3.944497 2.167975 4.709170 6.564752 6.941538 3.438961 1.092870 3.918543 2.188659 3.451618 5.011654 5.693129 4.522346 7.591957 6.760850 6.140025 7.897511 6.781010 7.220594 4.341630 0.000000 4.915810 4.648927 7.721277 5.788231 6.589141 6.801745 5.250414 3.432451 8.179729 8.870299 7.786802 2.169065 3.921416 1.095535 3.437722 2.179558 8.844967 8.731734 8.236672 9.789854 8.887643 9.064327 8.827750 7.137976 7.723183 2.493511 5.013943 0.000000 6.569332 4.612301 8.205850 4.887485 6.808191 6.223194 5.888254 3.433562 7.170481 8.929829 9.002924 3.923777 2.168199 3.437313 1.095518 2.180956 7.518667 8.115164 6.874578 9.976678 9.023161 8.593504 10.025725 8.690786 9.159520 5.016046 2.517818 4.346855 0.000000 6.497231 5.355915 8.921616 6.129904 7.601565 7.399880 6.384012 3.924365 8.601638 9.882073 9.347826 3.446462 3.445085 2.181159 2.183371 1.095239 9.126208 9.380731 8.437358 10.898458 9.906394 9.809174 10.412557 8.838905 9.365548 4.345638 4.359763 2.514692 2.517000 0.000000 C12H14ClN3 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 0 0 0 221.60149999999993 AuxInfo=1/0/N:9,10,11,16,14,15,12,13,6,8,5,7,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:30ClNNN2C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s2s5;s2;s6;s3;s3;s8;s8;s12;s13;s14s15;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9196504 0.2944820 0.2347016 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= 8256 NPrTT= 41418 LenC2= 7450 LenP2D= 24258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.34D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1088.73418021336 -1088.28900064708 0.445179566283 -1088.80696233337 -0.517961686293 -1089.00838519925 -0.201422865878 -1089.01117702138 -0.002791822138 -1089.01501316720 -0.003836145818 -1089.01524911714 -0.000235949939 -1089.01537525496 -0.000126137823 -1089.01540880207 -0.000033547105 -1089.01540968646 -0.000000884390 -1089.01546148197 -0.000051795507 -1089.01546179307 -0.000000311104 -1089.01546167448 0.000000118589 -1089.01546190296 -0.000000228475 -1089.01546191553 -0.000000012573 -1089.01546191602 -0.000000000487 -1089.01546191609 -0.000000000078 -1089.01546191609 0.000000000006 -1089.01546192 18 1.084586508902e+03 -4.895773078117e+03 1.551888592841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 5.55D+02 1.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 1.13D+02 2.31D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 6.41D-01 1.31D-01. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 2.34D-04 1.29D-03. 59 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 2.96D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 3.98D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 9.89D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.405 7.101 162.783 -2.368 9.318 88.966 431.876 19.246 328.451 -9.541 26.366 146.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1694.300S 2017-11-20T16:18:51.000+01:00 -100.72340 -14.08259 -14.01931 -14.01104 -9.98466 -9.95555 -9.94157 -9.93087 -9.92208 -9.91879 -9.91090 -9.91004 -9.90894 -9.90700 -9.90653 -9.89374 -9.20228 -7.02847 -7.01393 -7.01379 -0.96726 -0.85459 -0.80871 -0.79377 -0.75447 -0.70159 -0.68264 -0.67782 -0.64950 -0.64043 -0.60404 -0.55572 -0.54959 -0.51309 -0.50613 -0.48366 -0.45255 -0.43701 -0.42723 -0.41591 -0.40903 -0.39662 -0.39041 -0.38559 -0.37722 -0.36692 -0.35723 -0.35321 -0.34949 -0.33855 -0.33032 -0.32790 -0.32286 -0.30989 -0.30015 -0.28686 -0.25561 -0.24293 -0.22871 -0.22121 -0.20467 -0.16063 -0.05572 -0.03916 -0.02834 -0.00635 0.02646 0.07260 0.08791 0.09346 0.09569 0.10304 0.11684 0.12799 0.13126 0.13612 0.13808 0.14529 0.15372 0.16060 0.16297 0.16482 0.16905 0.18102 0.18386 0.19305 0.19421 0.21078 0.21553 0.21718 0.22574 0.23862 0.25796 0.26564 0.26891 0.27505 0.27722 0.28668 0.29792 0.30275 0.30945 0.31739 0.33023 0.33164 0.34516 0.35133 0.35857 0.36593 0.36830 0.37530 0.37815 0.38362 0.39061 0.39879 0.41187 0.41538 0.42052 0.42632 0.43640 0.44594 0.45503 0.46625 0.47998 0.49050 0.50109 0.50548 0.53581 0.55315 0.57704 0.58987 0.60373 0.61387 0.62090 0.62931 0.64946 0.65567 0.66723 0.69806 0.70967 0.71577 0.72974 0.77406 0.78613 0.82486 0.86871 0.87198 0.88965 0.90983 0.91088 0.92886 0.94318 0.95319 0.95704 1.00125 1.00756 1.02209 1.04332 1.04821 1.06542 1.08320 1.09015 1.11762 1.12282 1.13365 1.16265 1.17677 1.18087 1.22677 1.24316 1.25603 1.30771 1.31680 1.41957 1.48302 1.48849 1.56080 5.88131 5.89567 5.94412 8.88259 22.28336 22.35881 22.53679 22.54986 22.55545 22.56560 22.58553 22.63066 22.64131 22.67302 22.71363 22.76861 31.48718 31.53045 31.57717 217.79856 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 28 29 30 Cl N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.002608 -0.204068 -0.182507 -0.087301 0.293522 0.125258 -0.258350 0.470089 -0.769227 -0.628292 -0.625211 -0.364377 -0.378830 -0.213374 -0.207523 -0.249255 0.226675 0.242211 0.246469 0.219120 0.214485 0.240582 0.218982 0.238078 0.214546 0.256670 0.273794 0.226976 0.228530 0.229721 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 Cl N N N C C C C C C C C C C C C 0.002608 -0.204068 -0.182507 -0.087301 0.293522 0.125258 -0.258350 0.470089 -0.053872 0.045896 0.046395 -0.107707 -0.105037 0.013602 0.021007 -0.019534 0.00000 5.83426475e-01 -2.66521927e-01 1.21976988e-01 2.52404898e+02 7.10096535e+00 1.62783012e+02 -2.36760715e+00 9.31807149e+00 8.89656895e+01 -5.1304 -0.0016 0.0011 0.0019 3.8946 7.8006 44.1509 45.1425 62.2626 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 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|A|A|A|A|A|A|A|A|A 44.1031 45.1277 62.2386 92.5350 124.9247 135.5146 142.4481 176.9681 181.8066 203.1640 231.9962 241.5287 262.1600 276.3944 293.7871 356.9603 382.9413 409.0351 412.3555 444.7386 506.9839 580.0968 601.2307 611.5895 621.1415 663.0406 694.7122 697.1233 764.8160 783.0384 841.0213 915.1840 942.8838 958.3480 972.9145 987.8985 989.3106 991.8731 1024.2142 1043.0725 1053.2454 1065.3419 1090.7251 1093.8682 1133.4285 1137.1001 1171.9109 1183.7556 1195.1237 1220.5801 1301.8765 1324.8010 1357.6633 1385.1810 1386.8049 1394.7877 1425.5748 1439.0216 1447.3260 1453.3693 1462.1000 1467.6357 1469.9524 1480.7347 1485.0011 1488.2697 1505.2964 1574.9628 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