Gaussian 09 GINC-KIMIK2071 CBGUSER 000293015 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.18539999999996 0 1 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7982.inp" -scrdir="/scratch/" chk=000293015.chk nprocshared=4 mem=3GB #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 000293015 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 4 6 5 6 11 24 25 5 7 14 15 16 8 17 18 19 9 10 11 20 12 21 13 13 22 23 1.8462 1.8045 1.4745 1.2821 1.4151 1.0099 1.0094 1.5476 1.5119 1.1131 1.1141 1.1147 1.4687 1.0992 1.0999 1.0984 1.3985 1.4031 1.4109 1.0882 1.3984 1.0883 1.4123 1.3936 1.0907 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 11 11 24 1 1 1 5 5 7 2 2 2 4 4 15 1 1 2 4 4 4 17 17 18 6 6 9 8 8 11 8 8 12 3 3 9 10 10 13 11 11 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 24 25 25 5 7 14 7 14 14 4 15 16 15 16 16 2 8 8 17 18 19 18 19 19 9 10 10 11 20 20 12 21 21 9 13 13 13 22 22 12 23 23 92.0941 115.4047 116.3974 116.4198 112.1902 104.9589 108.6987 107.4595 113.7714 110.7068 110.8707 112.3908 107.8187 107.6794 110.9805 111.5917 106.0831 115.1275 116.5768 128.2942 111.9595 112.3629 111.4787 106.5888 106.9019 107.2104 119.2176 119.8147 120.9674 119.2029 120.0272 120.7697 119.2402 120.6087 120.151 119.7727 120.0074 120.1074 121.0017 119.4701 119.5281 119.4785 120.3678 120.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 6 6 6 5 5 24 24 25 25 1 1 1 7 7 7 14 14 14 1 1 1 5 5 5 14 14 14 1 1 2 2 6 6 10 10 6 6 9 9 8 8 20 20 8 8 21 21 3 3 9 9 10 10 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 6 6 5 5 5 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 7 14 2 8 4 15 16 1 8 9 13 9 13 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 9 10 9 10 11 20 11 20 12 21 12 21 3 13 3 13 13 22 13 22 12 23 12 23 11 23 11 23 1.2565 -120.8102 119.1416 -0.6939 178.897 1.2633 -121.3646 124.5645 -0.2128 -179.7466 -23.5031 160.3489 -159.3451 24.5069 -1.6121 119.2146 -122.6955 117.0918 -122.0816 -3.9917 -117.27 3.5566 121.6465 -60.2985 59.619 179.9972 -176.8402 -56.9227 63.4555 57.6085 177.526 -62.0958 -128.2796 51.5075 51.2485 -128.9645 179.294 -0.5467 -0.4905 179.6688 -179.4336 0.7202 0.3497 -179.4966 -175.6732 0.4709 4.1663 -179.6896 -0.1886 179.865 179.6584 -0.288 175.8196 -3.3781 -0.3154 -179.5131 0.1739 179.3733 -179.8797 -0.6803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5195 LenP2D= 17304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.72D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00355 0.00599 0.01266 0.01489 0.01564 0.01806 0.01821 0.01959 0.02008 0.02051 0.02052 0.02087 0.02114 0.02146 0.02472 0.03923 0.04555 0.05397 0.05682 0.05777 0.06080 0.07495 0.11438 0.11941 0.14895 0.15526 0.15972 0.15996 0.16000 0.16004 0.16011 0.16021 0.16047 0.16432 0.18765 0.21273 0.22030 0.23324 0.23593 0.24226 0.24988 0.25008 0.25077 0.26701 0.28348 0.31416 0.32094 0.32198 0.32362 0.33726 0.33790 0.33936 0.34728 0.34834 0.35020 0.35147 0.35472 0.37412 0.40683 0.41690 0.43401 0.44359 0.45417 0.45827 0.46031 0.46377 0.48379 0.68496 RFO step: Lambda=-5.57664205D-08. 1 2 0.00101318 0.00000046 0.00000349 0.00000347 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 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 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 3.61366 3.56208 2.79723 2.46291 2.63836 1.91898 1.91864 2.95371 2.90432 2.08377 2.09613 2.08899 2.79508 2.08543 2.08715 2.09374 2.67879 2.68411 2.68291 2.07053 2.66770 2.06877 2.69777 2.66152 2.07064 2.07334 1.52989 1.98307 2.10697 2.11042 2.06579 1.81154 1.92842 1.85777 1.97584 1.93851 1.94375 1.93975 1.87970 1.91080 1.92875 1.92224 1.88118 2.02347 2.08255 2.17710 1.94412 1.93169 1.92378 1.88568 1.88623 1.89071 2.06744 2.12011 2.09562 2.10692 2.06481 2.11145 2.08010 2.10123 2.10181 2.10481 2.10504 2.07333 2.11336 2.08855 2.08128 2.09703 2.08962 2.09654 0.38921 -1.73420 2.43619 -0.22029 2.93349 0.38919 -1.72575 2.51656 -0.05589 3.07277 0.00330 -3.14004 -3.14068 -0.00083 -0.51174 1.57418 -2.63244 1.57970 -2.61757 -0.54100 -2.50161 -0.41568 1.66088 -1.00892 1.08935 -3.10259 -3.03215 -0.93388 1.15736 1.05195 -3.13297 -1.04173 3.05222 -0.08406 -0.07603 3.07088 -3.13740 0.00421 -0.00105 3.14056 3.13288 -0.01950 -0.00331 3.12750 -3.13893 0.00438 0.00265 -3.13723 0.00433 -3.14073 -3.12648 0.01165 3.13993 -0.00151 -0.00338 3.13837 -0.00097 3.14047 -3.13911 0.00233 0.00002 0.00000 -0.00005 -0.00004 0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00004 0.00005 -0.00003 -0.00002 -0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00014 -0.00006 -0.00002 -0.00001 0.00000 -0.00012 0.00001 -0.00004 0.00006 0.00005 0.00002 -0.00016 0.00008 -0.00002 0.00008 0.00000 0.00002 -0.00006 0.00008 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00071 0.00070 0.00069 -0.00046 -0.00033 0.00058 0.00052 0.00047 0.00001 -0.00012 0.00016 0.00017 -0.00014 -0.00013 -0.00087 -0.00082 -0.00074 -0.00090 -0.00085 -0.00077 -0.00079 -0.00073 -0.00065 0.00009 0.00009 0.00009 0.00019 0.00019 0.00019 0.00006 0.00007 0.00006 -0.00073 -0.00076 -0.00059 -0.00062 -0.00004 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00022 0.00007 -0.00005 -0.00006 0.00007 0.00002 0.00002 -0.00028 -0.00003 0.00001 0.00007 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00012 -0.00007 0.00014 0.00006 0.00000 0.00004 0.00006 -0.00007 0.00002 0.00007 -0.00013 -0.00007 -0.00009 0.00016 -0.00006 0.00004 0.00016 -0.00005 -0.00003 -0.00006 0.00005 -0.00006 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00015 -0.00023 -0.00012 0.00048 0.00022 0.00053 0.00044 0.00060 -0.00063 -0.00035 -0.00041 -0.00017 0.00093 0.00118 -0.00013 -0.00002 -0.00012 -0.00023 -0.00011 -0.00022 -0.00006 0.00006 -0.00005 0.00013 0.00005 0.00010 0.00017 0.00009 0.00014 -0.00003 -0.00011 -0.00006 -0.00102 -0.00112 -0.00131 -0.00141 -0.00006 0.00003 0.00004 0.00013 0.00003 -0.00025 -0.00007 -0.00036 0.00027 0.00003 0.00017 -0.00007 0.00003 0.00004 0.00032 0.00032 -0.00031 -0.00023 -0.00007 0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00023 0.00014 -0.00009 -0.00001 0.00003 0.00000 0.00000 -0.00035 -0.00005 0.00001 0.00007 0.00001 -0.00011 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00012 -0.00002 -0.00001 0.00002 0.00000 -0.00015 -0.00012 -0.00011 0.00020 0.00011 0.00003 -0.00010 0.00014 -0.00010 0.00010 0.00007 -0.00011 -0.00013 -0.00001 0.00014 -0.00007 0.00002 0.00013 -0.00003 -0.00001 -0.00005 0.00006 -0.00005 0.00000 0.00001 -0.00009 0.00009 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00056 0.00047 0.00056 0.00002 -0.00012 0.00111 0.00096 0.00107 -0.00061 -0.00047 -0.00025 0.00000 0.00080 0.00105 -0.00100 -0.00083 -0.00086 -0.00113 -0.00096 -0.00099 -0.00085 -0.00068 -0.00071 0.00022 0.00015 0.00019 0.00035 0.00028 0.00033 0.00003 -0.00004 0.00000 -0.00175 -0.00188 -0.00190 -0.00203 -0.00010 0.00002 0.00003 0.00014 0.00009 -0.00024 -0.00004 -0.00037 0.00027 0.00003 0.00016 -0.00009 0.00000 0.00000 0.00033 0.00032 -0.00032 -0.00023 -0.00007 0.00002 0.00006 -0.00003 0.00006 -0.00003 3.61389 3.56222 2.79714 2.46289 2.63839 1.91898 1.91864 2.95336 2.90428 2.08378 2.09620 2.08899 2.79497 2.08542 2.08715 2.09374 2.67883 2.68407 2.68286 2.07053 2.66774 2.06877 2.69779 2.66149 2.07063 2.07333 1.52977 1.98305 2.10696 2.11044 2.06578 1.81139 1.92831 1.85766 1.97604 1.93862 1.94378 1.93964 1.87984 1.91070 1.92886 1.92231 1.88107 2.02333 2.08254 2.17724 1.94405 1.93171 1.92391 1.88565 1.88622 1.89066 2.06749 2.12006 2.09562 2.10693 2.06472 2.11154 2.08009 2.10125 2.10178 2.10483 2.10502 2.07333 2.11336 2.08857 2.08125 2.09702 2.08961 2.09655 0.38977 -1.73373 2.43675 -0.22027 2.93338 0.39031 -1.72479 2.51763 -0.05650 3.07230 0.00305 -3.14004 -3.13988 0.00022 -0.51275 1.57335 -2.63330 1.57857 -2.61853 -0.54199 -2.50246 -0.41636 1.66018 -1.00870 1.08950 -3.10240 -3.03180 -0.93360 1.15769 1.05197 -3.13301 -1.04172 3.05047 -0.08594 -0.07793 3.06885 -3.13750 0.00422 -0.00102 3.14070 3.13297 -0.01974 -0.00335 3.12713 -3.13865 0.00441 0.00281 -3.13732 0.00433 -3.14074 -3.12615 0.01197 3.13961 -0.00174 -0.00345 3.13839 -0.00091 3.14043 -3.13904 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.003678 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307376e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 4 6 5 6 11 24 25 5 7 14 15 16 8 17 18 19 9 10 11 20 12 21 13 13 22 23 1.9123 1.885 1.4802 1.3033 1.3962 1.0155 1.0153 1.563 1.5369 1.1027 1.1092 1.1054 1.4791 1.1036 1.1045 1.108 1.4176 1.4204 1.4197 1.0957 1.4117 1.0947 1.4276 1.4084 1.0957 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 11 11 24 1 1 1 5 5 7 2 2 2 4 4 15 1 1 2 4 4 4 17 17 18 6 6 9 8 8 11 8 8 12 3 3 9 10 10 13 11 11 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 24 25 25 5 7 14 7 14 14 4 15 16 15 16 16 2 8 8 17 18 19 18 19 19 9 10 10 11 20 20 12 21 21 9 13 13 13 22 22 12 23 23 87.6563 113.6214 120.7206 120.9184 118.3608 103.7933 110.4904 106.4424 113.2075 111.0684 111.3688 111.1394 107.6987 109.4808 110.5095 110.1362 107.7836 115.9361 119.3213 124.7385 111.3897 110.6777 110.2242 108.0417 108.0732 108.3295 118.4555 121.4735 120.0702 120.7178 118.3051 120.977 119.1807 120.3917 120.4247 120.5969 120.6099 118.7931 121.0866 119.6649 119.2483 120.1507 119.7261 120.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 6 6 6 5 5 24 24 25 25 1 1 1 7 7 7 14 14 14 1 1 1 5 5 5 14 14 14 1 1 2 2 6 6 10 10 6 6 9 9 8 8 20 20 8 8 21 21 3 3 9 9 10 10 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 6 6 5 5 5 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 7 14 2 8 4 15 16 1 8 9 13 9 13 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 9 10 9 10 11 20 11 20 12 21 12 21 3 13 3 13 13 22 13 22 12 23 12 23 11 23 11 22.3001 -99.3623 139.5834 -12.6218 168.0767 22.2992 -98.8785 144.1884 -3.2022 176.0566 0.1893 -179.9109 -179.9475 -0.0477 -29.3206 90.1939 -150.8276 90.5101 -149.9755 -30.9969 -143.3314 -23.817 95.1615 -57.807 62.4152 -177.7656 -173.7295 -53.5074 66.3119 60.2721 -179.5058 -59.6865 174.8791 -4.8161 -4.3564 175.9484 -179.7599 0.241 -0.0603 179.9406 179.5009 -1.1172 -0.1895 179.1925 -179.8474 0.251 0.1518 -179.7499 0.2479 -179.9508 -179.1339 0.6674 179.9045 -0.0864 -0.1938 179.8152 -0.0554 179.9355 -179.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.18539999999996 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620109 0.000000 6.239641 5.448331 0.000000 1.846215 2.511465 7.388024 0.000000 2.697882 1.474453 6.831278 1.547589 0.000000 1.804509 1.282125 4.916857 2.628353 2.332355 0.000000 2.735743 3.589226 7.999109 1.511948 2.562689 3.700476 0.000000 2.790132 2.476859 3.715757 4.046162 3.762020 1.468710 5.028224 0.000000 3.910115 3.105352 2.444586 4.994428 4.484967 2.473525 5.761297 1.398546 0.000000 3.237804 3.577951 4.222349 4.758220 4.725738 2.484926 5.848007 1.403068 2.438009 0.000000 5.058473 4.468730 1.415111 6.324667 5.872711 3.765445 7.089283 2.423226 1.410896 2.809039 0.000000 4.551745 4.796298 3.716393 6.129716 6.046006 3.762245 7.149116 2.416798 2.805854 1.398395 2.423606 0.000000 5.322929 5.167167 2.448708 6.808675 6.539113 4.270400 7.699484 2.801714 2.446287 2.430062 1.412308 1.393612 0.000000 2.425036 3.241561 8.252719 1.113147 2.202810 3.359990 2.173538 4.724592 5.820626 5.204750 7.103028 6.599206 7.437146 0.000000 3.456304 2.102541 7.531560 2.207044 1.114134 3.056200 3.325451 4.404596 5.197127 5.216315 6.534971 6.538202 7.114307 2.340991 0.000000 3.489804 2.101117 7.047486 2.215190 1.114654 3.073849 2.591939 4.417763 4.863899 5.548276 6.271304 6.801722 7.120834 2.969805 1.780961 0.000000 2.941994 4.447851 8.540577 2.176484 3.523421 4.310464 1.099168 5.523726 6.341046 6.160988 7.587886 7.429128 8.070060 2.522965 4.224036 3.680225 0.000000 2.942055 3.551148 7.379534 2.182039 2.827059 3.624511 1.099925 4.813331 5.307785 5.789272 6.612909 6.993490 7.360893 3.105726 3.792861 2.594788 1.763051 0.000000 3.736011 4.138934 8.821083 2.169923 2.863195 4.517737 1.098378 5.912920 6.593327 6.787066 7.961964 8.111360 8.638689 2.543774 3.388700 2.620109 1.765392 1.769520 0.000000 4.166044 2.939339 2.687473 4.918631 4.230019 2.681626 5.512782 2.159437 1.088174 3.421146 2.178447 3.893994 3.436970 5.852889 5.004367 4.364292 6.208137 4.929206 6.240724 0.000000 2.984318 3.780118 5.310529 4.494344 4.679686 2.708605 5.681522 2.169794 3.424508 1.088311 3.897339 2.160731 3.413421 4.724374 5.047462 5.635401 5.887653 5.819197 6.607506 4.319711 0.000000 5.201191 5.694329 4.596283 6.833462 6.867437 4.637808 7.892246 3.404660 3.896520 2.155403 3.412095 1.090671 2.151734 7.177365 7.285410 7.698635 8.076313 7.822385 8.870079 4.984649 2.481628 0.000000 6.362701 6.238572 2.685449 7.885779 7.621675 5.356604 8.754662 3.887951 3.432305 3.412265 2.173900 2.154729 1.086290 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22734 0.97788 1.00759 1.07429 0.86600 1.78950 1.80384 1.80340 0.21223 0.21003 0.21001 0.58737 0.76847 0.76456 0.29156 0.74675 0.71783 1.15974 0.83036 0.88248 0.73074 0.93835 0.99124 0.99548 -0.00710 0.21817 0.23528 1.15917 0.83119 0.82626 0.78264 0.96400 0.95391 1.20555 0.17520 0.18250 0.56674 1.17436 0.81410 0.71838 0.70510 0.85238 0.88296 0.88071 0.12911 0.18498 0.11013 1.17436 0.81416 0.73842 0.63183 0.79801 0.91811 0.91784 0.10858 0.17210 0.17676 1.17450 0.81372 0.76818 0.62447 0.93628 0.81650 0.81319 0.01773 0.24116 0.19620 1.17424 0.81431 0.72820 0.65797 0.91415 0.91562 0.89082 0.19090 0.21478 0.16373 1.17431 0.81389 0.75917 0.37246 0.89118 0.93906 0.79627 -0.22317 -0.25245 0.19006 1.17428 0.81400 0.74506 0.55697 0.90405 0.93576 0.80997 0.13600 0.24110 0.24662 1.17432 0.81405 0.74747 0.54533 0.92689 0.92222 0.79207 0.09648 0.13520 0.25316 1.17443 0.81406 0.77047 0.30917 0.90853 0.87633 0.77813 -0.11827 -0.11428 0.17512 1.17439 0.81412 0.75736 0.49777 0.92573 0.93827 0.75536 -0.02711 0.11496 0.23807 1.17430 0.81414 0.74777 0.52401 0.93418 0.90419 0.80809 0.17743 0.06196 0.25744 0.51104 0.20507 0.50919 0.25661 0.50789 0.25929 0.51171 0.25230 0.50965 0.25223 0.51293 0.26712 0.51593 0.22922 0.51632 0.22915 0.51878 0.25479 0.51919 0.25048 0.50471 0.20530 0.50544 0.20712 0.3425 -1.2735 0.4253 1.3857 -58.5567 -77.6033 -92.2749 -2.9649 2.2447 1.8109 17.5883 -1.4584 -16.1299 -2.9649 2.2447 1.8109 72.7353 -22.1483 35.8321 41.2692 -26.3240 25.2802 -0.0948 0.7699 14.3024 -8.9608 -3002.3921 -583.8029 -350.2565 -59.8670 -65.2414 -11.1262 24.9198 -86.6065 17.8128 -617.8818 -692.0065 -185.7389 -18.6941 -16.1924 12.4239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720425 0.000000 6.633885 5.189734 0.000000 1.912265 2.510570 7.488293 0.000000 2.743191 1.480232 6.659421 1.563038 0.000000 1.884970 1.303314 4.934478 2.629650 2.331468 0.000000 2.841900 3.352556 8.060946 1.536902 2.588131 3.483380 0.000000 2.910580 2.466434 3.742527 4.067163 3.756227 1.479093 4.763566 0.000000 4.219732 2.903821 2.445963 5.066785 4.370787 2.489022 5.722446 1.417556 0.000000 3.175524 3.739566 4.250633 4.775926 4.846775 2.529604 5.381440 1.420369 2.458584 0.000000 5.373582 4.323040 1.396158 6.415332 5.788219 3.803089 7.011497 2.466004 1.419735 2.854477 0.000000 4.581553 4.907254 3.735388 6.173292 6.140584 3.810457 6.723201 2.442450 2.818951 1.411688 2.457940 0.000000 5.508492 5.148950 2.452975 6.876716 6.541034 4.310325 7.436338 2.831629 2.450736 2.455540 1.427599 1.408413 0.000000 2.462997 3.385292 8.385486 1.102681 2.213177 3.508495 2.193850 4.931401 5.961142 5.550003 7.303613 6.957478 7.724555 0.000000 3.215244 2.102329 6.984644 2.210964 1.109226 2.899338 3.486490 4.239760 4.779141 5.321392 6.169623 6.583379 6.949724 2.386540 0.000000 3.694549 2.122377 7.094472 2.203345 1.105445 3.186309 2.656623 4.525500 4.951788 5.688754 6.358951 6.934779 7.227263 2.793500 1.789247 0.000000 3.018102 4.240984 8.719079 2.194779 3.547369 4.099284 1.103561 5.262724 6.369438 5.616429 7.578105 6.944843 7.818029 2.558302 4.353391 3.735801 0.000000 3.050073 3.107273 7.364359 2.186486 2.798546 3.214207 1.104474 4.300571 5.140810 4.956912 6.364497 6.204525 6.817312 3.109203 3.861825 2.774443 1.786810 0.000000 3.836122 3.912673 8.774055 2.183337 2.893971 4.330167 1.107960 5.665775 6.491978 6.404891 7.822033 7.737890 8.365400 2.539282 3.686564 2.572938 1.789991 1.793630 0.000000 4.538234 2.545387 2.707055 4.981460 3.989405 2.663093 5.645002 2.164002 1.095676 3.439350 2.194866 3.914298 3.454558 5.869372 4.347426 4.404264 6.442965 5.075245 6.259708 0.000000 2.686955 4.064813 5.345301 4.484783 4.899380 2.764787 5.051001 2.188433 3.452519 1.094748 3.949159 2.180958 3.446250 5.149653 5.381692 5.796925 5.090060 4.768548 6.131031 4.342091 0.000000 5.155196 5.872739 4.615864 6.877707 7.020146 4.698888 7.375960 3.436554 3.914667 2.173621 3.446488 1.095733 2.166172 7.601451 7.460410 7.848475 7.455178 6.894598 8.434183 5.010030 2.508418 0.000000 6.565947 6.224913 2.694060 7.969174 7.629930 5.407477 8.499379 3.928786 3.446469 3.446989 2.189780 2.176790 1.097166 8.812790 8.022956 8.298505 8.852568 7.850402 9.432336 4.367707 4.348583 2.494418 0.000000 6.849456 5.031196 1.015479 7.460917 6.457220 5.036448 8.035127 4.070360 2.660558 4.849099 2.104518 4.557822 3.375828 8.353138 6.742310 6.774126 8.794725 7.343925 8.641727 2.490086 5.929628 5.509251 3.706516 0.000000 7.475594 6.180438 1.015303 8.431908 7.653598 5.848426 8.981719 4.567401 3.369442 4.850677 2.106369 4.067896 2.668830 9.327574 7.974976 8.101762 9.593970 8.261505 9.723521 3.719269 5.930329 4.775926 2.477126 1.744004 0.000000 1.6497729 0.3732741 0.3218251 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5671 NPrTT= 28274 LenC2= 5198 LenP2D= 17307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.60D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.810156572945 -894.808728854703 0.001427718242 -894.949806227225 -0.141077372522 -894.602149886923 0.347656340301 -895.040596610017 -0.438446723094 -895.065106674669 -0.024510064653 -895.066042490498 -0.000935815829 -895.066143628275 -0.000101137777 -895.066161819648 -0.000018191373 -895.066204754787 -0.000042935139 -895.066204801294 -0.000000046507 -895.066204963716 -0.000000162421 -895.066205057374 -0.000000093658 -895.066205104564 -0.000000047190 -895.066205105288 -0.000000000725 -895.066205105401 -0.000000000112 -895.066205105395 0.000000000006 -895.066205105 17 8.920539750847e+02 -3.783196923499e+03 1.155470764484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34742653e-01 -5.01037123e-01 1.67339990e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006605426 0.034235721 -0.025370268 0.000719476 -0.023203421 0.019316085 -0.005372835 0.006777507 0.008137070 -0.012316686 0.007046457 0.005834573 0.000693914 -0.011960696 0.015633160 -0.000945810 0.003755310 -0.000664733 -0.009937296 -0.005608716 -0.011039664 -0.007184308 -0.005120630 0.004235029 0.004471156 -0.001520761 0.001255174 -0.002904988 0.009186650 -0.001412985 0.009317498 -0.014260165 -0.007251281 0.003018276 0.010362133 0.001812519 0.002336274 -0.002172140 -0.000568026 0.002779869 -0.004923878 -0.003186642 0.002370612 -0.000885303 -0.003863775 0.000106205 0.004492453 -0.000629390 -0.001046230 0.003199092 -0.002065548 0.003946444 -0.001882118 0.000756584 -0.005251061 -0.002147397 0.003313291 -0.002123095 -0.004148958 -0.000426868 -0.003455255 0.002444617 0.000314193 0.001565399 0.003112753 0.000550479 0.006878233 0.000026980 -0.000993724 -0.006105686 -0.010124993 -0.001842393 0.011834470 0.003319501 -0.001842859 0.034235721 0.008206965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.082665946005 -895.082720938044 -0.000054992039 -895.082720635904 0.000000302140 -895.082736165744 -0.000015529840 -895.082735231927 0.000000933817 -895.082736356099 -0.000001124173 -895.082736405786 -0.000000049687 -895.082736414528 -0.000000008742 -895.082736414880 -0.000000000352 -895.082736414879 0.000000000001 -895.082736414908 -0.000000000028 -895.082736415 11 8.914263123327e+02 -3.767921140162e+03 1.148307702807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -88.078470 -14.006306 -13.992240 -9.961909 -9.950184 -9.939324 -9.930904 -9.917540 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22729 0.97858 1.00712 1.07686 0.87085 1.78906 1.79557 1.80997 0.21250 0.21165 0.20954 0.57713 0.65801 0.84108 0.34544 0.55897 0.94030 1.15979 0.83029 0.88361 0.75777 0.95078 1.06401 0.88913 0.04121 0.18412 0.25691 1.15902 0.83143 0.80965 0.75664 0.96786 0.96894 1.22060 0.20938 0.22152 0.56003 1.17447 0.81409 0.72040 0.71482 0.85715 0.80518 0.90249 0.18043 0.11083 0.14919 1.17437 0.81415 0.73813 0.63495 0.79292 0.89372 0.94144 0.10660 0.13557 0.21032 1.17462 0.81374 0.76456 0.66393 0.91178 0.83043 0.76403 0.01799 0.17674 0.24505 1.17427 0.81434 0.72721 0.66471 0.91750 0.92604 0.85979 0.20138 0.23322 0.11913 1.17436 0.81388 0.75581 0.43108 0.88366 0.92837 0.79349 -0.23777 -0.27800 0.18433 1.17429 0.81403 0.74281 0.57624 0.89889 0.93304 0.80629 0.13374 0.24181 0.24813 1.17434 0.81406 0.74687 0.56342 0.92244 0.91336 0.78767 0.10892 0.13050 0.25136 1.17444 0.81408 0.76823 0.30731 0.90569 0.87043 0.78199 -0.16940 -0.13853 0.17195 1.17441 0.81412 0.75590 0.51527 0.91789 0.92800 0.75948 -0.02384 0.11434 0.24205 1.17434 0.81416 0.74702 0.53932 0.92595 0.89505 0.80533 0.17474 0.08786 0.25976 0.51289 0.22080 0.51003 0.25160 0.51176 0.25827 0.50907 0.25719 0.50797 0.24942 0.50883 0.27910 0.51051 0.22267 0.51378 0.24620 0.51626 0.26248 0.51503 0.26671 0.49498 0.19513 0.49591 0.19930 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 S N N C C C C C C C C C C H H H H H H H H H H H H 0.148999 -0.017619 -0.705082 -0.429044 -0.442160 -0.362872 -0.637588 0.550799 -0.569271 -0.412937 0.513815 -0.197620 -0.423518 0.266303 0.238365 0.229976 0.233732 0.242614 0.212074 0.266820 0.240012 0.221259 0.218262 0.309890 0.304790 0.00000 3.68047266e-01 -6.69479302e-01 -4.41948572e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9355 -1.7016 -0.1123 1.9451 -57.5006 -79.8797 -88.9047 -2.5732 -0.5112 -2.5045 17.9277 -4.4513 -13.4764 -2.5732 -0.5112 -2.5045 93.0631 -27.6953 6.0586 49.0249 -40.0668 1.4022 6.1296 -7.6520 0.6084 -4.2299 -2944.0108 -708.8489 -253.4360 -19.5754 -58.5122 29.2180 26.9486 -37.2778 48.3758 -632.8639 -669.8121 -182.7378 -8.2449 -1.7537 30.2789 0 -895.0827364 5.662E-9 2.794E-5 13.328811,-3.3094531,-10.019358,-1.9130905,-0.3800475,-1.8620377 C01 [X(C10H12N2S1)] 0.3680473 -0.6694793 -0.0441949 @ 0.000016418 0.000026900 -0.000002409 -0.000067833 0.000037413 -0.000042506 0.000016442 -0.000024245 -0.000044556 -0.000000576 -0.000116284 -0.000016944 0.000040371 0.000112154 0.000003544 0.000038074 -0.000048741 0.000007191 0.000008483 0.000011408 0.000034711 -0.000025436 0.000026190 0.000003994 0.000039432 -0.000010199 0.000012287 -0.000031545 -0.000016263 0.000006379 -0.000045002 0.000026941 0.000032779 0.000015226 -0.000010564 -0.000020677 0.000004932 0.000011243 -0.000013360 0.000001987 0.000017710 -0.000001608 -0.000012587 -0.000010877 0.000025328 0.000009999 -0.000009172 0.000017218 0.000002540 -0.000009553 -0.000005269 -0.000005363 -0.000008867 -0.000004243 0.000001179 -0.000002926 -0.000009926 -0.000006768 0.000009214 0.000006777 0.000003940 -0.000004954 -0.000022439 0.000001477 -0.000006037 -0.000010607 -0.000006956 -0.000004186 -0.000002781 0.000002035 0.000003826 0.000019315 -0.000000470 -0.000000131 0.000027803 180.18539999999996 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000293015 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8626.inp" -scrdir="/scratch/" chk=000293015-Freq.chk nprocshared=4 mem=3GB #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 000293015 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000203 0.000048 0.025395 0.008573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.1044185716 162 372 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720425 0.000000 6.633885 5.189734 0.000000 1.912265 2.510570 7.488293 0.000000 2.743191 1.480232 6.659421 1.563038 0.000000 1.884970 1.303313 4.934479 2.629650 2.331468 0.000000 2.841899 3.352555 8.060946 1.536902 2.588131 3.483379 0.000000 2.910581 2.466434 3.742527 4.067163 3.756227 1.479093 4.763566 0.000000 4.219732 2.903821 2.445963 5.066786 4.370787 2.489023 5.722446 1.417555 0.000000 3.175524 3.739566 4.250633 4.775926 4.846775 2.529604 5.381440 1.420369 2.458584 0.000000 5.373581 4.323040 1.396159 6.415332 5.788219 3.803088 7.011496 2.466003 1.419734 2.854476 0.000000 4.581553 4.907254 3.735388 6.173292 6.140583 3.810457 6.723201 2.442450 2.818950 1.411688 2.457939 0.000000 5.508492 5.148950 2.452975 6.876717 6.541034 4.310325 7.436338 2.831629 2.450736 2.455540 1.427599 1.408413 0.000000 2.462997 3.385292 8.385486 1.102681 2.213177 3.508494 2.193850 4.931401 5.961142 5.550003 7.303612 6.957478 7.724555 0.000000 3.215245 2.102330 6.984644 2.210963 1.109226 2.899337 3.486489 4.239761 4.779141 5.321392 6.169623 6.583379 6.949725 2.386540 0.000000 3.694549 2.122378 7.094473 2.203345 1.105444 3.186308 2.656622 4.525500 4.951789 5.688754 6.358951 6.934779 7.227263 2.793499 1.789246 0.000000 3.018102 4.240985 8.719080 2.194780 3.547370 4.099284 1.103562 5.262725 6.369438 5.616430 7.578105 6.944843 7.818029 2.558303 4.353391 3.735801 0.000000 3.050072 3.107273 7.364359 2.186486 2.798545 3.214206 1.104475 4.300571 5.140809 4.956911 6.364496 6.204524 6.817311 3.109203 3.861825 2.774443 1.786811 0.000000 3.836122 3.912673 8.774055 2.183337 2.893971 4.330166 1.107960 5.665775 6.491977 6.404890 7.822033 7.737890 8.365400 2.539282 3.686563 2.572938 1.789991 1.793630 0.000000 4.538234 2.545387 2.707056 4.981460 3.989404 2.663093 5.645002 2.164002 1.095676 3.439349 2.194866 3.914298 3.454559 5.869372 4.347425 4.404264 6.442965 5.075244 6.259708 0.000000 2.686955 4.064813 5.345301 4.484783 4.899380 2.764787 5.051000 2.188433 3.452518 1.094748 3.949158 2.180958 3.446250 5.149653 5.381692 5.796924 5.090059 4.768547 6.131031 4.342091 0.000000 5.155196 5.872739 4.615864 6.877707 7.020145 4.698888 7.375959 3.436554 3.914667 2.173621 3.446488 1.095733 2.166172 7.601450 7.460410 7.848475 7.455178 6.894598 8.434183 5.010030 2.508418 0.000000 6.565947 6.224912 2.694060 7.969174 7.629930 5.407478 8.499378 3.928786 3.446469 3.446989 2.189781 2.176790 1.097166 8.812791 8.022956 8.298505 8.852569 7.850401 9.432336 4.367707 4.348583 2.494418 0.000000 6.849456 5.031196 1.015479 7.460917 6.457219 5.036448 8.035126 4.070360 2.660558 4.849099 2.104519 4.557822 3.375828 8.353137 6.742310 6.774126 8.794725 7.343924 8.641726 2.490085 5.929628 5.509251 3.706516 0.000000 7.475594 6.180437 1.015302 8.431908 7.653598 5.848426 8.981718 4.567400 3.369442 4.850676 2.106369 4.067895 2.668829 9.327573 7.974975 8.101762 9.593970 8.261504 9.723521 3.719269 5.930328 4.775925 2.477126 1.744005 0.000000 C10H12N2S 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 0 180.18539999999996 AuxInfo=1/0/N:7,12,10,13,9,5,4,8,11,6,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:25SN2NCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s6;s8;s8;s3s9;s10;s11s12;s4;s5;s5;s7;s7;s7;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6497732 0.3732741 0.3218251 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= 5671 NPrTT= 28274 LenC2= 5198 LenP2D= 17307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.60D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -894.836577899885 -894.814943960076 0.021633939809 -894.952264451091 -0.137320491015 -894.636072049546 0.316192401544 -895.059384762119 -0.423312712573 -895.081564539633 -0.022179777514 -895.082663283907 -0.001098744275 -895.082764960389 -0.000101676482 -895.082785785666 -0.000020825277 -895.082735019380 0.000050766287 -895.082734643227 0.000000376152 -895.082735168826 -0.000000525599 -895.082735221413 -0.000000052587 -895.082735289622 -0.000000068209 -895.082735291167 -0.000000001545 -895.082735291247 -0.000000000080 -895.082735291257 -0.000000000010 -895.082735291258 -0.000000000001 -895.082735291 18 8.914263366437e+02 -3.767921375104e+03 1.148307884597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 4.14D+02 1.23D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.79D+02 2.84D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 6.14D-01 7.77D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 3.22D-04 1.75D-03. 50 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.93D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.36D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 7.50D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.202 -3.857 147.288 -4.630 0.286 72.842 359.369 -10.724 356.845 -16.826 -4.361 111.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.500S 2018-04-24T09:49:45.000+02:00 -88.07847 -14.00630 -13.99224 -9.96191 -9.95018 -9.93933 -9.93090 -9.91754 -9.90273 -9.90097 -9.89488 -9.89467 -9.89109 -7.67954 -5.70204 -5.69821 -5.68946 -0.86104 -0.83906 -0.76275 -0.72410 -0.69260 -0.66320 -0.64758 -0.62144 -0.56531 -0.54909 -0.51949 -0.50079 -0.47075 -0.44382 -0.42878 -0.42694 -0.40254 -0.39671 -0.38115 -0.37200 -0.36513 -0.34685 -0.34547 -0.33026 -0.32267 -0.30665 -0.30164 -0.30132 -0.28037 -0.26065 -0.21531 -0.21148 -0.19123 -0.17207 -0.06937 -0.01888 -0.01017 0.02059 0.04213 0.05982 0.09803 0.10550 0.10708 0.10980 0.11926 0.12198 0.12946 0.14340 0.14645 0.16429 0.16980 0.17690 0.18820 0.20057 0.20603 0.22235 0.22331 0.23456 0.25530 0.26166 0.27127 0.28089 0.28792 0.29223 0.29619 0.31150 0.32371 0.33383 0.33940 0.34036 0.35948 0.36354 0.36995 0.38013 0.38651 0.38935 0.39728 0.40805 0.41098 0.41471 0.42965 0.43548 0.44338 0.45930 0.46583 0.47949 0.49931 0.51790 0.54625 0.56244 0.56413 0.59263 0.61922 0.63383 0.64941 0.65333 0.65797 0.68019 0.69813 0.71733 0.73435 0.78865 0.80587 0.85204 0.87596 0.91135 0.92035 0.93563 0.96569 0.97127 0.99333 1.00187 1.04983 1.06357 1.07666 1.08567 1.09341 1.11740 1.13289 1.16541 1.20731 1.23544 1.26379 1.27928 1.33835 1.40564 1.47633 1.50389 5.15130 5.16940 5.27523 7.48811 22.30147 22.49457 22.53282 22.56087 22.60446 22.62791 22.63898 22.69244 22.71158 22.78546 31.49438 31.55515 191.74494 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 S N N C C C C C C C C C C H H H H H H H H H H H H 0.149098 -0.017621 -0.705097 -0.429144 -0.442143 -0.362898 -0.637616 0.550805 -0.569453 -0.412849 0.513778 -0.197661 -0.423339 0.266311 0.238369 0.229968 0.233743 0.242621 0.212094 0.266879 0.239979 0.221280 0.218217 0.309886 0.304791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.149098 -0.017621 -0.090420 -0.162833 0.026195 -0.362898 0.050842 0.550805 -0.302573 -0.172870 0.513778 0.023619 -0.205122 0.00000 -4.05332253e-01 -6.29302892e-01 1.58498463e-01 2.12201731e+02 -3.85661768e+00 1.47287588e+02 -4.63039101e+00 2.85933906e-01 7.28415895e+01 -3.8078 -1.8254 -0.0003 0.0018 0.0028 5.7915 32.2774 59.0853 118.1494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2283 59.0547 118.1442 123.6454 214.8089 236.5551 241.8020 253.9179 319.1493 323.4169 355.4831 370.2632 382.1773 419.8288 434.5765 522.3738 526.8109 552.5932 586.8437 649.9812 653.0492 691.5441 701.2141 794.5373 811.7237 846.5186 875.0613 910.0797 921.8678 946.0595 967.0807 978.1907 986.3644 1009.4852 1047.2648 1078.0997 1099.7554 1107.6423 1180.6285 1181.5958 1205.5984 1221.7960 1292.5671 1305.7047 1311.9974 1331.7818 1391.9070 1400.2559 1447.6895 1457.2335 1465.1204 1472.2011 1486.9898 1587.4347 1604.0633 1623.7574 1642.7111 2975.3756 2977.5461 3045.9077 3059.9619 3073.9068 3098.5683 3118.8189 3139.7810 3143.1728 3160.8259 3568.8382 3709.6929 4.7550 3.7382 3.9574 4.4309 3.4397 3.6733 2.1170 1.5787 2.7715 3.5524 1.1930 3.0276 1.0818 3.5392 3.1096 5.0870 6.1171 6.6377 6.5530 5.4506 6.6089 1.7586 3.9141 1.6432 6.2695 2.8530 1.4854 1.5895 1.6151 3.9365 1.3421 4.0026 2.6591 1.4818 1.6548 1.6336 1.8498 1.5416 1.3282 1.2339 1.8843 1.2947 1.4204 1.4017 1.2918 2.4663 1.2084 8.9255 1.1011 3.5708 1.0484 1.0477 2.8372 6.5268 8.1603 3.9954 1.2997 1.0450 1.0560 1.0983 1.0904 1.0945 1.0999 1.0874 1.0908 1.0916 1.0986 1.0449 1.1040 0.0029 0.0077 0.0325 0.0399 0.0935 0.1211 0.0729 0.0600 0.1663 0.2189 0.0888 0.2446 0.0931 0.3675 0.3460 0.8179 1.0002 1.1942 1.3296 1.3567 1.6606 0.4955 1.1339 0.6112 2.4339 1.2045 0.6701 0.7757 0.8087 2.0758 0.7395 2.2565 1.5242 0.8897 1.0693 1.1187 1.3182 1.1144 1.0908 1.0150 1.6136 1.1388 1.3982 1.4080 1.3101 2.5773 1.3793 10.3109 1.3597 4.4676 1.3260 1.3379 3.6962 9.6904 12.3708 6.2066 2.0665 5.4509 5.5162 6.0036 6.0154 6.0932 6.2222 6.2319 6.3356 6.3542 6.4668 7.8409 8.9519 0.6718 1.6835 3.4879 3.3778 5.4634 1.8638 1.9150 0.7586 1.8703 1.8160 250.1381 1.4470 70.4153 5.3380 0.3636 3.6586 1.9347 4.4421 24.1105 0.4494 17.5170 36.2833 0.5400 44.8792 82.1609 3.5122 3.2396 32.7389 6.1769 81.1571 0.8018 4.3156 0.1873 9.1355 1.7653 1.6470 1.1572 20.3061 1.5955 0.4669 40.3536 3.8078 11.4970 4.3719 18.0207 92.8617 20.3201 19.1073 2.9883 74.4822 9.6986 8.2676 49.0888 68.2025 49.5367 53.5104 244.8626 29.9392 46.1983 22.8745 6.3883 37.4719 26.7801 12.3334 24.8618 10.5913 12.6520 67.4134 20.4386 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.05 0.15 -0.01 0.03 -0.18 0.04 -0.03 0.23 0.00 0.00 0.04 0.00 0.05 -0.14 0.00 0.03 -0.07 -0.06 -0.17 0.07 0.00 0.02 -0.07 0.02 0.00 0.07 -0.03 0.02 -0.20 0.02 -0.01 0.08 -0.03 0.00 -0.19 -0.01 -0.01 -0.05 0.03 0.08 0.10 0.04 0.17 -0.17 -0.02 -0.03 -0.22 -0.05 -0.21 0.20 -0.08 -0.24 0.01 -0.07 -0.20 0.01 0.04 0.00 0.16 -0.05 0.03 -0.31 -0.05 0.00 -0.30 -0.01 -0.02 -0.04 0.06 -0.03 0.33 0.04 -0.04 0.25 -0.02 0.01 0.14 -0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 -0.01 -0.10 -0.04 -0.02 0.02 -0.02 0.00 0.10 0.29 -0.01 -0.19 -0.02 0.00 0.07 -0.02 0.00 0.07 -0.03 0.00 -0.01 -0.03 0.00 -0.03 -0.04 0.00 -0.10 -0.04 0.00 -0.12 -0.11 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