Gaussian 09 GINC-KIMIK2065 CBGUSER 000234543 EM64L-G09RevD.01 18-Dec-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 242.1686999999999 0 1 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31116.inp" -scrdir="/scratch/" chk=000234543.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 000234543 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 5 6 6 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 28 3 6 9 7 10 7 11 7 8 11 12 10 13 14 15 16 20 17 21 18 22 19 23 19 24 18 25 26 27 1.4116 1.0235 1.2331 1.3368 1.4588 1.4262 1.4317 1.3267 1.4414 1.4904 1.4594 1.4444 1.3856 1.4194 1.4129 1.412 1.3892 1.4045 1.0899 1.3861 1.0977 1.3879 1.0937 1.4038 1.0881 1.3993 1.0895 1.4086 1.0904 1.0926 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 1 1 7 7 3 3 7 4 4 5 6 6 11 3 3 10 4 4 9 5 5 8 8 8 16 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 6 9 9 7 10 10 11 7 8 8 5 6 6 11 12 12 10 13 13 9 14 14 8 15 15 16 20 20 17 21 21 18 22 22 19 23 23 19 24 24 18 25 25 17 26 26 16 27 27 104.0013 124.8728 118.6183 116.4978 114.5916 110.6434 116.436 105.3074 123.7505 132.6421 103.5663 127.4554 117.9624 114.065 105.7416 133.4207 120.8377 121.7523 118.6323 119.5988 120.0433 120.0271 119.5715 111.3171 127.8887 120.7941 117.7885 120.7565 121.4549 120.0946 118.5074 121.3971 119.7856 118.9402 121.2742 117.6123 120.8984 121.4894 121.3845 119.1234 119.4921 120.1656 120.1557 119.6782 120.7441 119.8063 119.4496 121.5826 119.0017 119.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 28 28 2 2 9 9 2 2 6 6 1 1 10 10 1 1 7 7 11 11 7 7 3 3 8 8 3 3 7 7 6 6 12 12 6 6 11 11 3 3 13 13 3 3 10 10 4 4 9 9 5 5 8 8 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 13 13 25 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 11 11 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 7 10 7 8 7 8 10 13 10 13 5 6 5 6 9 14 9 14 4 6 8 15 4 5 4 5 11 12 11 12 5 15 5 15 16 20 16 20 4 14 4 14 17 21 17 21 18 22 18 22 19 23 19 23 19 24 19 24 18 25 18 25 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 26 -66.5964 159.3272 179.6968 2.4342 0.9263 -176.3363 -179.6051 -1.0951 -0.7542 177.7558 36.6136 -152.1707 167.9543 -20.8299 154.5902 -32.3089 21.4378 -165.4613 171.0532 -0.4516 0.1879 -179.9134 10.2394 -177.3902 -171.8317 0.5387 177.2868 -2.6927 -0.3721 179.6484 0.1399 -179.767 -179.8774 0.2157 179.8769 -0.0683 -0.1002 179.9547 -10.7766 176.091 170.7275 -2.4049 -177.0721 2.5902 1.4707 -178.867 -171.4268 8.5486 1.7068 -178.3178 179.9154 -0.0524 -0.1945 179.8377 -0.0239 -179.9844 179.9208 -0.0396 0.17 179.9032 -179.4823 0.2509 -0.0662 179.8878 179.959 -0.087 0.0712 -179.9151 -179.9612 0.0525 0.0399 -179.9739 -179.9998 -0.0135 -0.8877 179.1582 179.3778 -0.5763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7841 LenP2D= 26314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.01260 0.01323 0.01480 0.01539 0.01628 0.01671 0.01736 0.01749 0.01771 0.02031 0.02037 0.02050 0.02054 0.02071 0.02076 0.02102 0.02116 0.02139 0.02143 0.02151 0.02176 0.02181 0.02734 0.03586 0.15101 0.15923 0.15997 0.16000 0.16000 0.16002 0.16012 0.16015 0.17240 0.20805 0.21764 0.22011 0.22178 0.22623 0.22734 0.23879 0.24554 0.24901 0.25060 0.25117 0.25214 0.25779 0.29688 0.33426 0.33956 0.34397 0.34512 0.34773 0.34815 0.34834 0.34889 0.35043 0.35130 0.36001 0.36609 0.38467 0.39193 0.40915 0.41231 0.42049 0.42741 0.43039 0.43730 0.44821 0.45362 0.46427 0.46655 0.47274 0.48011 0.50177 0.53587 0.57088 0.62922 RFO step: Lambda=-3.62193491D-07. 1 2 0.00105121 0.00000072 0.00000067 0.00000052 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.69975 1.91408 2.50258 2.57918 2.73733 2.58992 2.62076 2.53438 2.70752 2.74579 2.72148 2.74969 2.67321 2.72415 2.66989 2.68361 2.65867 2.66737 2.06654 2.65187 2.06570 2.65083 2.06390 2.67538 2.06774 2.69020 2.06937 2.69159 2.06747 2.06903 2.07122 1.77186 2.13785 2.09126 2.05407 2.05606 2.09973 2.12739 1.79853 2.11281 2.34645 1.82392 2.17115 2.09614 2.01590 1.82670 2.34084 2.11564 2.11810 2.07213 2.09295 2.05785 2.13470 2.09063 1.95973 2.22739 2.09606 2.05723 2.10117 2.12479 2.09198 2.05178 2.13942 2.08196 2.07566 2.12556 2.06217 2.10106 2.11996 2.11054 2.08886 2.08378 2.09731 2.09233 2.09355 2.11154 2.08182 2.08983 2.12473 2.08001 2.07845 -0.00167 3.13846 -3.13993 -0.00001 0.00107 3.14099 3.14069 -0.00076 -0.00033 3.14141 -0.00024 3.14127 -3.14034 0.00117 -3.14049 0.00101 -0.00042 3.14108 3.14114 -0.00037 0.00100 3.14123 -0.00152 3.13999 3.14130 -0.00036 -3.13920 0.00232 0.00091 -3.14075 -0.00123 -3.14158 3.14042 0.00007 -3.14131 -0.00038 0.00021 3.14113 -0.00002 -3.14152 3.14143 -0.00007 -3.14146 0.00001 0.00027 -3.14144 3.14154 -0.00033 -0.00015 3.14117 -3.14038 0.00092 -0.00024 3.14106 -0.00031 3.14129 -3.14123 0.00037 -0.00025 3.14133 3.14147 -0.00014 0.00017 -3.14149 -3.14114 0.00039 0.00014 3.14149 -3.14116 0.00020 0.00014 -3.14121 -3.14145 0.00038 0.00003 -3.14150 -3.14155 0.00010 0.00002 0.00011 -0.00005 0.00002 -0.00004 -0.00003 -0.00009 0.00018 -0.00004 0.00003 -0.00005 0.00004 -0.00004 0.00009 -0.00002 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00007 0.00001 -0.00006 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00006 -0.00007 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00005 0.00007 -0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00004 0.00000 -0.00003 -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 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00021 0.00036 -0.00002 -0.00016 -0.00028 -0.00024 0.00004 0.00000 0.00003 -0.00008 0.00000 0.00007 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00047 -0.00008 0.00003 0.00006 0.00005 -0.00025 0.00021 -0.00006 0.00001 -0.00006 0.00004 0.00017 -0.00016 -0.00001 -0.00004 0.00002 0.00002 -0.00011 0.00006 0.00005 -0.00001 0.00003 -0.00002 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00008 0.00020 -0.00048 -0.00048 -0.00017 -0.00018 0.00012 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0.00010 -0.00005 -0.00008 0.00003 -0.00009 0.00002 -0.00007 0.00004 0.00009 0.00020 -0.00129 -0.00100 0.00022 0.00052 0.00041 0.00044 -0.00037 -0.00035 0.00019 0.00013 0.00008 0.00002 0.00001 0.00001 -0.00011 -0.00010 -0.00022 0.00005 -0.00052 -0.00025 -0.00011 -0.00038 -0.00013 -0.00040 -0.00015 -0.00016 -0.00010 -0.00010 2.69997 1.91434 2.50254 2.57933 2.73732 2.58971 2.62041 2.53486 2.70740 2.74571 2.72132 2.74981 2.67315 2.72436 2.66982 2.68365 2.65870 2.66721 2.06651 2.65182 2.06570 2.65068 2.06392 2.67522 2.06771 2.69016 2.06935 2.69148 2.06745 2.06903 2.07119 1.77187 2.13767 2.09121 2.05430 2.05591 2.09958 2.12769 1.79833 2.11255 2.34653 1.82410 2.17119 2.09616 2.01583 1.82656 2.34098 2.11564 2.11793 2.07208 2.09317 2.05773 2.13508 2.09037 1.95995 2.22725 2.09599 2.05724 2.10112 2.12482 2.09186 2.05179 2.13953 2.08197 2.07567 2.12554 2.06218 2.10106 2.11994 2.11057 2.08889 2.08372 2.09727 2.09232 2.09360 2.11172 2.08162 2.08985 2.12476 2.08004 2.07839 -0.00178 3.13927 -3.14124 -0.00038 0.00049 3.14135 3.14148 0.00003 -0.00024 3.14149 -0.00029 3.14145 -3.14133 0.00040 -3.14119 0.00047 -0.00016 3.14150 -3.14113 0.00032 -0.00063 3.14103 -0.00058 3.14114 3.14155 0.00009 -3.14139 0.00077 -0.00045 -3.14148 0.00069 -3.14096 -3.14138 0.00016 3.14075 -0.00073 -0.00020 3.14151 0.00007 -3.14158 3.14152 -0.00013 -3.14154 0.00003 0.00019 -3.14142 3.14148 -0.00029 -0.00005 3.14137 3.14151 -0.00008 -0.00001 3.14158 0.00010 -3.14146 3.14158 0.00002 -0.00007 3.14146 3.14154 -0.00011 0.00018 -3.14147 -3.14124 0.00030 -0.00008 3.14155 3.14151 -0.00005 0.00003 -3.14159 -3.14159 -0.00003 -0.00012 3.14153 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000031 0.005879 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.240810e-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 1 2 3 3 4 4 5 5 6 6 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 28 3 6 9 7 10 7 11 7 8 11 12 10 13 14 15 16 20 17 21 18 22 19 23 19 24 18 25 26 27 1.4286 1.0129 1.3243 1.3648 1.4485 1.3705 1.3868 1.3411 1.4328 1.453 1.4401 1.4551 1.4146 1.4416 1.4128 1.4201 1.4069 1.4115 1.0936 1.4033 1.0931 1.4028 1.0922 1.4158 1.0942 1.4236 1.0951 1.4243 1.0941 1.0949 1.096 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 2 2 6 1 1 7 7 3 3 7 4 4 5 6 6 11 3 3 10 4 4 9 5 5 8 8 8 16 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 6 9 9 7 10 10 11 7 8 8 5 6 6 11 12 12 10 13 13 9 14 14 8 15 15 16 20 20 17 21 21 18 22 22 19 23 23 19 24 24 18 25 25 17 26 26 16 27 27 101.5199 122.49 119.8205 117.6895 117.8037 120.3058 121.8905 103.048 121.0553 134.4415 104.5032 124.3978 120.0998 115.5024 104.6624 134.1205 121.2171 121.3585 118.7242 119.9173 117.9063 122.3095 119.7842 112.2841 127.6203 120.0956 117.8707 120.388 121.7412 119.8617 117.5584 122.5799 119.2877 118.9265 121.7857 118.1535 120.3817 121.4648 120.9251 119.6828 119.392 120.1668 119.8815 119.9517 120.9823 119.2796 119.7382 121.7379 119.1757 119.0863 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 28 28 2 2 9 9 2 2 6 6 1 1 10 10 1 1 7 7 11 11 7 7 3 3 8 8 3 3 7 7 6 6 12 12 6 6 11 11 3 3 13 13 3 3 10 10 4 4 9 9 5 5 8 8 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 13 13 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 11 11 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 7 10 7 8 7 8 10 13 10 13 5 6 5 6 9 14 9 14 4 6 8 15 4 5 4 5 11 12 11 12 5 15 5 15 16 20 16 20 4 14 4 14 17 21 17 21 18 22 18 22 19 23 19 23 19 24 19 24 18 25 18 25 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 -0.0955 179.8204 -179.9045 -0.0005 0.0614 179.9654 179.9481 -0.0434 -0.0187 179.9897 -0.0138 179.9815 -179.9283 0.067 -179.9366 0.0581 -0.0242 179.9705 -180.0259 -0.0214 0.0572 179.9795 -0.0873 179.9084 179.9835 -0.0209 -179.8627 0.1332 0.0524 -179.9517 -0.0706 -179.9995 -180.0672 0.004 180.0165 -0.0216 0.0118 179.9737 -0.001 -179.9958 179.9905 -0.0043 -179.9926 0.0004 0.0157 -179.9913 179.9971 -0.0189 -0.0083 179.9756 180.0695 0.0527 -0.0137 179.9695 -0.0177 -180.0175 180.0209 0.0211 -0.0145 179.9848 179.9929 -0.0078 0.0097 -179.9939 -179.9738 0.0226 0.0079 179.9944 180.0249 0.0114 0.0082 -179.9783 -179.992 0.0215 0.0017 180.0053 180.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.428374 0.000000 4.201858 1.233055 0.000000 1.411627 4.142241 2.913223 0.000000 2.922642 4.643273 3.617771 2.468962 0.000000 3.704927 2.278636 1.336755 2.499722 2.365160 0.000000 2.387976 3.647152 2.494352 1.426216 1.326731 1.490362 0.000000 4.685288 3.031371 2.561263 3.659920 2.382778 1.459446 2.317670 0.000000 3.627188 2.317716 1.458837 2.469671 4.132662 2.378078 2.816505 3.809586 0.000000 2.338256 3.614007 2.514422 1.431689 3.692294 2.802275 2.429387 4.221626 1.419410 0.000000 4.287335 4.358817 3.637437 3.599008 1.441387 2.315196 2.201707 1.444412 4.598692 4.577527 0.000000 6.061090 3.272152 3.317771 5.000174 3.686263 2.613367 3.695021 1.385576 4.737688 5.406707 2.461291 0.000000 4.769665 2.731139 2.469814 3.752678 5.544031 3.660546 4.228987 5.015422 1.412923 2.447901 5.945561 5.741395 0.000000 2.730934 4.763656 3.795284 2.463093 4.885765 4.211546 3.720061 5.628529 2.446795 1.412035 5.909396 6.810084 2.814610 0.000000 5.448946 5.494784 4.926370 4.915643 2.543021 3.641482 3.555345 2.463898 5.970439 5.957112 1.389210 2.865886 7.296029 7.270292 0.000000 6.915321 4.671881 4.683499 6.001675 4.209190 3.816351 4.608382 2.388896 6.070410 6.605451 2.780770 1.404465 7.128085 8.012359 2.446639 0.000000 4.958190 4.116113 3.744841 4.233205 6.376709 4.801584 5.057919 6.221297 2.425177 2.809401 6.997147 7.054664 1.386054 2.430828 8.376474 8.423450 0.000000 4.110115 4.952990 4.259824 3.725657 6.097300 5.018475 4.849483 6.474497 2.802348 2.422184 6.977761 7.511633 2.422260 1.387857 8.361282 8.808396 1.408572 0.000000 6.660285 5.597056 5.328698 5.965842 3.771889 4.206082 4.552726 2.779320 6.578406 6.831107 2.389191 2.444867 7.789988 8.205821 1.403781 1.399271 8.993738 9.173020 0.000000 6.612518 2.758083 3.205398 5.443427 4.539561 2.948682 4.283548 2.156917 4.662114 5.582417 3.455284 1.089912 5.437356 6.944191 3.955798 2.181284 6.805875 7.456819 3.437006 0.000000 5.736161 2.389617 2.655197 4.625736 6.123547 3.980913 4.857870 5.166139 2.163709 3.434028 6.289981 5.637794 1.097664 3.912124 7.574016 7.041335 2.170538 3.427667 7.877208 5.134760 0.000000 2.393109 5.729329 4.673692 2.677607 5.035291 4.858636 4.055856 6.193808 3.432405 2.164426 6.235579 7.464537 3.908272 1.093732 7.536803 8.572842 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-130.7264 -23.3414 -12.4534 39.8605 21.2026 -6.9686 -22.4293 -984.7398 -991.8601 -269.5230 4.4531 10.6600 5.7160 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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596295 0.000000 4.272111 1.324306 0.000000 1.428646 4.168342 2.844466 0.000000 2.798979 4.721486 3.624977 2.398702 0.000000 3.742053 2.357618 1.364845 2.446833 2.363873 0.000000 2.397076 3.682786 2.453589 1.370529 1.341136 1.453011 0.000000 4.668758 3.085839 2.586375 3.593225 2.398148 1.440145 2.287651 0.000000 3.745502 2.399982 1.448533 2.423389 4.125758 2.407990 2.787765 3.823622 0.000000 2.442126 3.718609 2.519849 1.386848 3.660839 2.833012 2.410390 4.230212 1.441558 0.000000 4.184408 4.422573 3.648947 3.511687 1.432755 2.291748 2.172341 1.455075 4.592587 4.550483 0.000000 6.081783 3.324652 3.380838 4.966997 3.726960 2.629001 3.693878 1.414603 4.789650 5.455693 2.500393 0.000000 4.912335 2.787549 2.462012 3.717114 5.538334 3.690213 4.200601 5.033950 1.412845 2.470996 5.945049 5.799413 0.000000 2.866990 4.875571 3.809554 2.458733 4.857064 4.252523 3.718129 5.648037 2.475595 1.420103 5.888578 6.872032 2.851639 0.000000 5.334781 5.565362 4.957335 4.848587 2.548161 3.631909 3.548430 2.479861 5.983459 5.946284 1.406910 2.893735 7.316251 7.264008 0.000000 6.901284 4.731062 4.748918 5.966157 4.249978 3.830668 4.613251 2.420812 6.123102 6.648271 2.828597 1.411513 7.190094 8.067256 2.480194 0.000000 5.120755 4.190786 3.750976 4.216565 6.372414 4.844892 5.045204 6.252098 2.437165 2.830727 7.001701 7.128141 1.403309 2.460379 8.401827 8.499366 0.000000 4.268951 5.050231 4.270918 3.721228 6.082328 5.063703 4.845932 6.502895 2.822534 2.435866 6.971727 7.583813 2.450883 1.402759 8.373186 8.878285 1.424328 0.000000 6.585513 5.668979 5.382336 5.913066 3.791928 4.209288 4.551280 2.804571 6.615153 6.847441 2.421443 2.466643 7.837127 8.230013 1.415753 1.423591 9.049687 9.216428 0.000000 6.665744 2.795876 3.276836 5.417429 4.580336 2.971752 4.279802 2.182214 4.724196 5.645320 3.492137 1.093565 5.507630 7.022312 3.987244 2.193709 6.893314 7.544418 3.466638 0.000000 5.858675 2.397484 2.632026 4.571366 6.106428 3.988956 4.807581 5.168756 2.149440 3.446549 6.279143 5.679507 1.093120 3.944176 7.584808 7.091017 2.194587 3.459035 7.915510 5.190400 0.000000 2.517064 5.840493 4.686187 2.698307 4.999771 4.894912 4.065355 6.206785 3.459810 2.170234 6.205131 7.517619 3.943682 1.092168 7.516900 8.616023 3.459941 2.185077 8.611249 7.790185 5.036000 0.000000 5.443063 6.548524 5.824655 5.240007 2.841322 4.465694 4.071137 3.476839 6.712187 6.470374 2.175739 3.987934 8.089652 7.698105 1.094201 3.475801 9.081297 8.903742 2.195184 5.081445 8.454280 7.803990 0.000000 7.979785 5.297090 5.537568 7.002995 5.344838 4.771471 5.664838 3.418618 6.958702 7.604446 3.923294 2.173104 7.918629 9.023961 3.461038 1.095063 9.270849 9.756871 2.180816 2.529183 7.693841 9.623489 4.367469 0.000000 6.189965 4.836721 4.627342 5.310619 7.446564 5.813896 6.113281 7.187808 3.428996 3.924731 8.020819 7.960247 2.167035 3.446064 9.412283 9.354942 1.094059 2.186710 9.992378 7.615822 2.537145 4.360638 10.125822 10.064000 0.000000 4.921196 6.117807 5.365696 4.613146 7.007552 6.136092 5.823891 7.572427 3.917382 3.426982 7.976834 8.673634 3.438829 2.160739 9.369440 9.958859 2.185084 1.094884 10.260102 8.638471 4.365485 2.513670 9.845956 10.846711 2.513663 0.000000 7.500708 6.720953 6.475756 6.926501 4.705079 5.303153 5.578943 3.900430 7.709944 7.910829 3.414847 3.448947 8.932113 9.280836 2.172227 2.178290 10.145062 10.294450 1.096044 4.361598 8.995032 9.619082 2.521320 2.493848 11.088196 11.330921 0.000000 1.012885 5.857407 4.554719 1.909173 2.163917 3.732416 2.280820 4.365144 4.330744 3.198070 3.596658 5.765993 5.615443 3.836926 4.589804 6.407123 5.985220 5.231119 5.916172 6.487790 6.479734 3.529111 4.565981 7.500806 7.070258 5.923231 6.760302 0.000000 0.8998699 0.2649337 0.2046747 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= 201 201 201 201 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7830 LenP2D= 26267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -852.018928749330 -851.640104777976 0.378823971354 -852.205365191693 -0.565260413717 -851.965712181354 0.239653010339 -852.361197273834 -0.395485092479 -852.385532648143 -0.024335374309 -852.393589213503 -0.008056565361 -852.395526358482 -0.001937144979 -852.395632394744 -0.000106036262 -852.395645374254 -0.000012979511 -852.395602859625 0.000042514630 -852.395601688179 0.000001171446 -852.395603267834 -0.000001579655 -852.395603227541 0.000000040292 -852.395603325745 -0.000000098203 -852.395603362663 -0.000000036918 -852.395603363787 -0.000000001124 -852.395603363877 -0.000000000090 -852.395603363844 0.000000000033 -852.395603364 19 8.490883590876e+02 -4.648116662490e+03 1.616094040618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.79985588e-01 -2.86219558e-01 -2.53598629e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006817432 -0.047697927 -0.010346958 0.019141827 0.099523628 0.005463786 -0.029988855 -0.076431395 -0.005416951 0.012597124 0.033720894 0.022766307 0.002124960 -0.007554367 -0.002406414 0.028484673 -0.035640316 -0.003332499 -0.009848501 0.022443541 -0.010192910 -0.021049096 -0.009352259 -0.000404709 -0.008108229 -0.000742840 0.000339475 0.009554366 -0.007225456 -0.014464356 -0.023021168 -0.000787551 0.000998142 0.004223640 0.016359221 0.000832945 0.015830208 0.011569523 0.000586413 0.004244557 -0.012919243 -0.000731545 0.001940842 -0.008854966 0.000151006 0.004090828 0.013492493 0.000582635 -0.011822880 0.003675992 0.000189586 -0.011971528 0.000249532 0.002443099 0.011112769 -0.005256360 0.000025940 -0.000248522 0.002597192 0.000111252 0.001082351 -0.003288959 0.000324624 0.001023870 0.001397101 -0.000483546 0.000672289 -0.003890628 0.000048595 0.002900396 0.002810548 0.000227433 -0.001557517 0.002241912 -0.000007405 -0.001211375 -0.001232395 0.000072790 0.004052006 -0.000284307 0.000093421 -0.011066467 0.011077392 0.012529844 0.099523628 0.018170889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.421841099328 -852.421861980872 -0.000020881544 -852.421858184817 0.000003796055 -852.421862257023 -0.000004072206 -852.421862552035 -0.000000295012 -852.421862591576 -0.000000039541 -852.421862607779 -0.000000016203 -852.421862607932 -0.000000000153 -852.421862607934 -0.000000000001 -852.421862607971 -0.000000000038 -852.421862608 10 8.485051498504e+02 -4.634570990487e+03 1.609491321544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V -18.849780 -18.773385 -14.158532 -14.138614 -14.005248 -9.999657 -9.997661 -9.983043 -9.973638 -9.943632 -9.938750 -9.938377 -9.935774 -9.932412 -9.924347 -9.913792 -9.913351 -9.908501 -9.906678 -1.057276 -1.031473 -0.914324 -0.876030 -0.814746 -0.799615 -0.771448 -0.729744 -0.717475 -0.690977 -0.672785 -0.631912 -0.624032 -0.592144 -0.581794 -0.544838 -0.530908 -0.516499 -0.508082 -0.468512 -0.464641 -0.459036 -0.449156 -0.429702 -0.420057 -0.419565 -0.412078 -0.399684 -0.393186 -0.387687 -0.375002 -0.372224 -0.353785 -0.340906 -0.339378 -0.323961 -0.317227 -0.304122 -0.278586 -0.262575 -0.254411 -0.248635 -0.233502 -0.224307 -0.205315 -0.190632 -0.125617 -0.068492 -0.055681 -0.036326 -0.029748 -0.012912 0.034420 0.049930 0.064582 0.087532 0.090719 0.106870 0.113604 0.114971 0.118883 0.130420 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1.15130 0.83800 1.38333 0.34420 0.20785 0.53464 1.13275 0.85891 0.98192 0.96401 1.34190 0.82931 1.11303 0.45937 0.20154 0.41585 1.15940 0.83072 0.85881 0.69454 1.01570 0.95809 1.02783 0.12274 0.03903 0.35063 1.15919 0.83092 0.83274 0.72864 1.01730 0.84980 1.18502 0.09015 0.05923 0.38111 1.15972 0.83038 0.87134 0.78611 0.88494 1.09242 0.94863 -0.02031 0.30428 0.33390 1.17419 0.81391 0.75635 0.33034 0.90897 0.85292 0.87113 -0.07880 0.08347 0.21351 1.17423 0.81398 0.77152 0.23556 0.84880 0.91165 0.85633 -0.06693 0.18332 0.21110 1.17427 0.81384 0.74830 0.43979 0.88148 0.92475 0.83060 -0.09446 -0.20113 0.22903 1.17428 0.81397 0.75919 0.33653 0.82704 0.90585 0.87120 -0.06864 -0.08606 0.22396 1.17429 0.81397 0.76486 0.30674 0.89306 0.87189 0.84195 -0.09995 -0.04702 0.19413 1.17441 0.81384 0.76391 0.40947 0.91177 0.86016 0.79451 -0.08753 0.09473 0.21826 1.17439 0.81403 0.75395 0.56434 0.91858 0.94785 0.74165 0.07736 0.17709 0.22738 1.17436 0.81403 0.75431 0.56866 0.91325 0.96169 0.74708 0.04421 0.18472 0.21887 1.17432 0.81409 0.74940 0.55808 0.88790 0.96211 0.78459 0.03082 0.16585 0.24091 1.17435 0.81410 0.75098 0.54630 0.91144 0.94306 0.77058 0.04642 0.12923 0.24150 1.17439 0.81416 0.75217 0.52889 0.92021 0.91967 0.76916 0.05446 0.05695 0.25607 1.17439 0.81416 0.75408 0.54117 0.92906 0.91964 0.76190 0.06750 0.02406 0.24328 1.17443 0.81412 0.75852 0.54144 0.94465 0.91433 0.73848 0.11942 -0.03648 0.23500 1.17444 0.81415 0.75769 0.53698 0.93956 0.90978 0.74266 0.13556 -0.04151 0.24560 0.51150 0.21023 0.50552 0.19323 0.50956 0.20567 0.51326 0.23256 0.51534 0.25533 0.51391 0.24439 0.51408 0.24564 0.51559 0.25806 0.45548 0.14760 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.366615 -0.298591 -0.057481 -0.134089 -0.191408 0.074000 0.060435 0.253530 0.242664 0.286082 0.046476 -0.396612 -0.381187 -0.368067 -0.327952 -0.246149 -0.229248 -0.203919 -0.214908 0.278269 0.301244 0.284772 0.254175 0.229328 0.241699 0.240280 0.226355 0.396917 0.00000 -9.47575518e-01 -3.90770871e-01 -1.84594688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4085 -0.9932 -0.0469 2.6057 -83.9095 -108.8156 -113.9027 -0.3856 0.1162 0.2749 18.2998 -6.6064 -11.6935 -0.3856 0.1162 0.2749 -16.6536 -24.4864 11.9931 4.1316 14.4993 3.5897 2.3891 -3.2005 3.1507 0.1391 -4326.5036 -1414.4179 -122.8302 -4.1342 -1.4708 13.3240 -23.0912 -3.0033 -29.7457 -998.1085 -1002.6094 -279.2392 -0.3260 -1.4383 10.6343 0 -852.4218626 5.329E-9 6.953E-5 13.6054709,-4.9116622,-8.6938087,-0.2866772,0.0864161,0.2043722 C01 [X(C14H9N3O2)] -0.9475755 -0.3907709 -0.0184595 @ -0.000150934 -0.000005392 -0.000014401 0.000008436 -0.000048256 0.000035691 -0.000088863 -0.000046021 -0.000026890 0.000035288 0.000170589 -0.000007048 0.000204570 -0.000140058 -0.000088240 0.000149197 0.000052969 0.000013210 -0.000193979 0.000060166 0.000010712 -0.000013881 0.000099414 -0.000069688 0.000003088 0.000155743 0.000010976 0.000036799 -0.000248077 0.000009880 -0.000100451 -0.000036844 0.000170365 0.000058967 -0.000050013 -0.000096113 -0.000025232 0.000004942 0.000005341 -0.000075390 0.000078904 0.000002423 0.000042291 0.000022183 0.000012735 -0.000050078 -0.000004510 0.000016075 0.000008594 -0.000028309 -0.000006392 0.000092486 0.000033059 0.000002281 -0.000038381 -0.000040123 -0.000000639 -0.000002180 -0.000015329 0.000007769 0.000011650 0.000004808 -0.000002969 -0.000011504 -0.000001640 0.000007340 -0.000011451 0.000007428 -0.000004190 0.000004825 -0.000019118 0.000005636 0.000010142 0.000002637 -0.000006211 0.000002610 -0.000004187 0.000002445 -0.000010702 0.000003771 -0.000008353 0.000104079 -0.000008737 0.000018255 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000234543 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7701.inp" -scrdir="/scratch/" chk=000234543-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 000234543 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000237 0.000069 0.005000 0.001296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.556814e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.1526559516 208 492 208 65 65 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 28 28 28 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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596295 0.000000 4.272111 1.324306 0.000000 1.428646 4.168343 2.844467 0.000000 2.798979 4.721486 3.624976 2.398702 0.000000 3.742053 2.357618 1.364844 2.446833 2.363873 0.000000 2.397076 3.682786 2.453589 1.370529 1.341137 1.453011 0.000000 4.668758 3.085839 2.586375 3.593225 2.398148 1.440146 2.287651 0.000000 3.745502 2.399982 1.448532 2.423390 4.125758 2.407989 2.787764 3.823621 0.000000 2.442125 3.718609 2.519848 1.386848 3.660839 2.833011 2.410390 4.230212 1.441558 0.000000 4.184408 4.422573 3.648947 3.511687 1.432755 2.291748 2.172341 1.455075 4.592587 4.550483 0.000000 6.081783 3.324653 3.380838 4.966998 3.726959 2.629001 3.693878 1.414603 4.789650 5.455692 2.500392 0.000000 4.912335 2.787549 2.462012 3.717115 5.538334 3.690212 4.200600 5.033950 1.412845 2.470997 5.945049 5.799413 0.000000 2.866989 4.875571 3.809554 2.458733 4.857064 4.252522 3.718129 5.648037 2.475596 1.420103 5.888578 6.872032 2.851639 0.000000 5.334780 5.565362 4.957335 4.848587 2.548160 3.631909 3.548430 2.479861 5.983458 5.946284 1.406910 2.893736 7.316250 7.264007 0.000000 6.901284 4.731062 4.748919 5.966158 4.249977 3.830669 4.613252 2.420812 6.123101 6.648271 2.828597 1.411513 7.190094 8.067256 2.480195 0.000000 5.120756 4.190786 3.750976 4.216566 6.372415 4.844892 5.045204 6.252099 2.437166 2.830727 7.001701 7.128141 1.403310 2.460379 8.401827 8.499367 0.000000 4.268951 5.050231 4.270918 3.721228 6.082329 5.063702 4.845932 6.502895 2.822535 2.435867 6.971728 7.583813 2.450883 1.402760 8.373186 8.878285 1.424327 0.000000 6.585513 5.668979 5.382336 5.913066 3.791927 4.209288 4.551280 2.804571 6.615152 6.847440 2.421443 2.466643 7.837127 8.230012 1.415753 1.423591 9.049688 9.216428 0.000000 6.665744 2.795877 3.276836 5.417430 4.580335 2.971752 4.279803 2.182214 4.724196 5.645320 3.492137 1.093565 5.507630 7.022313 3.987244 2.193709 6.893314 7.544418 3.466638 0.000000 5.858675 2.397484 2.632025 4.571366 6.106428 3.988955 4.807581 5.168756 2.149439 3.446549 6.279143 5.679508 1.093119 3.944176 7.584808 7.091017 2.194587 3.459035 7.915510 5.190401 0.000000 2.517063 5.840494 4.686187 2.698307 4.999771 4.894912 4.065354 6.206784 3.459811 2.170234 6.205131 7.517619 3.943683 1.092168 7.516899 8.616023 3.459942 2.185077 8.611248 7.790185 5.035999 0.000000 5.443062 6.548524 5.824655 5.240006 2.841321 4.465694 4.071137 3.476839 6.712186 6.470373 2.175740 3.987935 8.089652 7.698104 1.094201 3.475802 9.081297 8.903742 2.195185 5.081445 8.454280 7.803989 0.000000 7.979785 5.297091 5.537569 7.002996 5.344838 4.771472 5.664838 3.418619 6.958701 7.604446 3.923295 2.173105 7.918629 9.023961 3.461039 1.095063 9.270849 9.756871 2.180816 2.529183 7.693841 9.623489 4.367469 0.000000 6.189964 4.836722 4.627342 5.310620 7.446564 5.813896 6.113281 7.187808 3.428996 3.924731 8.020819 7.960247 2.167036 3.446065 9.412283 9.354942 1.094059 2.186709 9.992378 7.615822 2.537145 4.360638 10.125822 10.064000 0.000000 4.921196 6.117807 5.365695 4.613146 7.007552 6.136092 5.823890 7.572427 3.917382 3.426982 7.976834 8.673634 3.438829 2.160740 9.369439 9.958859 2.185084 1.094884 10.260102 8.638471 4.365484 2.513671 9.845955 10.846711 2.513663 0.000000 7.500708 6.720953 6.475757 6.926501 4.705078 5.303154 5.578943 3.900430 7.709943 7.910829 3.414847 3.448947 8.932113 9.280836 2.172228 2.178290 10.145063 10.294450 1.096044 4.361598 8.995032 9.619082 2.521321 2.493848 11.088196 11.330921 0.000000 1.012885 5.857407 4.554719 1.909173 2.163917 3.732416 2.280820 4.365143 4.330744 3.198070 3.596658 5.765993 5.615443 3.836926 4.589804 6.407123 5.985220 5.231120 5.916171 6.487790 6.479734 3.529111 4.565980 7.500806 7.070258 5.923231 6.760302 0.000000 C14H9N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:16,19,17,18,12,15,13,14,8,11,9,10,6,7,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:28OO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1;;s3;s4s5s6;s6;s3;s4s9;s5s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8998699 0.2649337 0.2046747 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= 8778 NPrTT= 46179 LenC2= 7830 LenP2D= 26267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -852.035859176512 -850.923907471664 1.111951704848 -851.594805250478 -0.670897778814 -852.036122715997 -0.441317465519 -852.291800466435 -0.255677750438 -852.391940517446 -0.100140051011 -852.416111990076 -0.024171472630 -852.421001592923 -0.004889602847 -852.421741803685 -0.000740210762 -852.421864336220 -0.000122532535 -852.421875507110 -0.000011170890 -852.421878765607 -0.000003258497 -852.421856227497 0.000022538110 -852.421854615710 0.000001611787 -852.421856438850 -0.000001823140 -852.421856460842 -0.000000021992 -852.421856509733 -0.000000048891 -852.421856516994 -0.000000007260 -852.421856517292 -0.000000000298 -852.421856517286 0.000000000006 -852.421856517325 -0.000000000040 -852.421856517 21 8.485051861057e+02 -4.634571052926e+03 1.609491354351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.07D-14 1.15D-09 XBig12= 1.71D+03 2.67D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.07D-14 1.15D-09 XBig12= 6.57D+02 3.21D+00. 84 vectors produced by pass 2 Test12= 1.07D-14 1.15D-09 XBig12= 3.08D+00 1.70D-01. 84 vectors produced by pass 3 Test12= 1.07D-14 1.15D-09 XBig12= 2.76D-03 4.75D-03. 77 vectors produced by pass 4 Test12= 1.07D-14 1.15D-09 XBig12= 5.29D-07 5.41D-05. 21 vectors produced by pass 5 Test12= 1.07D-14 1.15D-09 XBig12= 5.47D-11 8.99D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.15D-09 XBig12= 8.27D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.738 7.718 199.712 0.004 0.012 65.018 835.720 69.498 609.914 0.005 -0.067 97.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.700S 2017-12-18T13:19:18.000+01:00 -18.84978 -18.77338 -14.15853 -14.13861 -14.00525 -9.99965 -9.99766 -9.98304 -9.97364 -9.94363 -9.93875 -9.93838 -9.93577 -9.93241 -9.92435 -9.91379 -9.91335 -9.90850 -9.90668 -1.05728 -1.03147 -0.91432 -0.87603 -0.81475 -0.79961 -0.77145 -0.72974 -0.71747 -0.69098 -0.67279 -0.63191 -0.62403 -0.59214 -0.58179 -0.54484 -0.53091 -0.51650 -0.50808 -0.46851 -0.46464 -0.45904 -0.44916 -0.42970 -0.42006 -0.41957 -0.41208 -0.39968 -0.39319 -0.38769 -0.37500 -0.37222 -0.35378 -0.34091 -0.33938 -0.32396 -0.31723 -0.30412 -0.27859 -0.26258 -0.25441 -0.24864 -0.23350 -0.22431 -0.20532 -0.19063 -0.12562 -0.06849 -0.05568 -0.03633 -0.02975 -0.01291 0.03442 0.04994 0.06458 0.08753 0.09072 0.10687 0.11360 0.11497 0.11888 0.13042 0.13272 0.14032 0.14610 0.14839 0.15495 0.17837 0.19064 0.19447 0.20277 0.21217 0.22431 0.22660 0.23361 0.23634 0.24980 0.25958 0.26383 0.27139 0.27656 0.28635 0.28722 0.30188 0.30785 0.31875 0.32757 0.33254 0.33412 0.33737 0.33998 0.34471 0.35058 0.35606 0.36475 0.36484 0.37379 0.38013 0.38767 0.38807 0.39840 0.39943 0.40346 0.40981 0.41567 0.42700 0.44015 0.45045 0.45184 0.45583 0.46959 0.48911 0.51476 0.52612 0.53341 0.56007 0.56305 0.57256 0.58025 0.58973 0.59759 0.59832 0.60918 0.61337 0.62014 0.62757 0.64398 0.66432 0.66972 0.67614 0.71076 0.71412 0.72454 0.74465 0.77599 0.78676 0.81324 0.83097 0.87053 0.89428 0.90194 0.91746 0.92530 0.93909 0.95439 0.96356 0.98407 0.99954 1.00520 1.01699 1.03816 1.05024 1.09982 1.10392 1.12859 1.13418 1.15070 1.19105 1.20772 1.20901 1.23561 1.28079 1.30886 1.45537 1.45871 1.46155 1.48261 1.52106 1.60064 1.71079 22.24473 22.34438 22.49559 22.52877 22.54858 22.55608 22.57330 22.61166 22.62735 22.64070 22.68047 22.72130 22.73998 22.78517 31.43539 31.46435 31.56292 41.43972 41.52374 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.366617 -0.298589 -0.057479 -0.134098 -0.191406 0.073974 0.060468 0.253479 0.242655 0.286113 0.046497 -0.396583 -0.381194 -0.368086 -0.327971 -0.246141 -0.229245 -0.203916 -0.214908 0.278273 0.301252 0.284772 0.254181 0.229324 0.241698 0.240276 0.226356 0.396914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C 0.030297 -0.298589 -0.057479 -0.134098 -0.191406 0.073974 0.060468 0.253479 0.242655 0.286113 0.046497 -0.118310 -0.079943 -0.083314 -0.073791 -0.016817 0.012454 0.036360 0.011448 0.00000 -9.43990156e-01 3.99772439e-01 8.25748636e-04 3.77738168e+02 7.71847058e+00 1.99711597e+02 4.45021968e-03 1.18340296e-02 6.50181481e+01 -9.6920 -0.0008 -0.0007 0.0002 3.8393 7.7811 57.4331 103.3552 124.9320 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 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 57.4324 103.3548 124.9319 140.6602 155.5702 180.8880 241.4985 274.4824 291.0162 312.3957 359.1774 362.5911 390.5392 432.7485 442.0581 467.7688 477.3193 481.4538 533.8489 559.3478 569.0431 604.6936 621.1912 653.5718 673.1654 684.6609 692.4522 715.8982 766.8454 768.0380 774.1298 789.3503 859.7222 872.2400 878.5275 896.2295 954.6378 970.1800 978.8588 986.6654 994.4046 1008.3130 1022.0079 1052.4241 1090.2455 1135.0042 1148.9864 1160.5070 1173.2064 1186.4443 1221.5482 1240.6027 1261.5757 1300.9006 1311.9190 1378.4537 1392.3544 1412.3880 1421.7700 1435.2074 1453.5848 1475.5353 1489.6603 1512.3206 1570.5009 1579.7038 1598.6158 1616.9775 1630.6610 3132.2549 3148.3450 3150.7848 3165.1111 3165.5660 3176.8425 3182.4182 3190.8092 3247.8005 6.0980 5.2869 6.9359 5.6067 4.9586 5.9203 5.5172 7.2795 6.9587 5.7994 7.8814 6.1490 6.7197 3.2202 2.0346 10.6688 1.5012 7.8835 3.9508 7.4494 3.7441 7.3947 6.3023 6.6802 5.7729 8.0456 7.1284 4.9587 2.7542 1.4029 1.4705 6.2728 7.1087 1.3732 1.4391 8.1631 1.3880 1.3479 7.5468 1.3234 1.3099 2.1439 2.1503 3.7115 2.2201 1.6850 2.7927 1.3484 1.4842 1.8453 3.8871 2.7129 1.7680 1.9297 2.2881 3.7990 4.4366 4.5575 2.6556 2.3097 3.3146 3.6671 3.2913 6.2310 7.5267 5.5776 6.6603 6.5750 8.3968 1.0861 1.0873 1.0906 1.0959 1.0914 1.0984 1.0954 1.0975 1.0659 0.0119 0.0333 0.0638 0.0654 0.0707 0.1141 0.1896 0.3231 0.3472 0.3335 0.5991 0.4763 0.6038 0.3553 0.2343 1.3754 0.2015 1.0767 0.6634 1.3732 0.7143 1.5931 1.4329 1.6812 1.5413 2.2221 2.0138 1.4973 0.9542 0.4876 0.5192 2.3028 3.0957 0.6156 0.6544 3.8632 0.7453 0.7475 4.2604 0.7591 0.7631 1.2842 1.3233 2.4221 1.5548 1.2789 2.1722 1.0699 1.2036 1.5304 3.4174 2.4601 1.6579 1.9241 2.3203 4.2531 5.0675 5.3566 3.1628 2.8030 4.1263 4.7040 4.3032 8.3965 10.9378 8.2006 10.0283 10.1287 13.1550 6.2782 6.3498 6.3789 6.4685 6.4435 6.5314 6.5365 6.5832 6.6241 3.0159 0.2252 0.3762 0.6660 0.4394 0.3582 11.8704 0.1059 1.9897 0.2586 12.0184 1.3125 3.1221 1.2351 14.3480 1.9517 148.5465 10.0300 0.1619 6.2226 0.3346 7.0506 0.0676 2.4807 1.8031 6.1330 8.0033 4.0655 0.4666 131.1227 70.5800 3.4053 23.7142 0.1783 0.2388 2.4080 4.6750 5.8341 47.9837 0.0000 0.1409 3.6292 15.1401 9.8948 24.0682 2.2142 28.4010 13.8108 0.3543 33.4824 42.8350 54.2221 40.2321 73.2863 35.8170 21.6585 6.6483 7.8679 136.6127 9.1407 2.0115 194.9590 11.4381 14.8460 123.6173 138.0977 45.6927 56.5019 41.0014 4.1831 7.8915 17.2622 20.6453 10.2532 19.0366 5.6947 6.1111 55.3251 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.22 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.02 0.00 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