Gaussian 09 GINC-KIMIK2032 CBGUSER 000230689 EM64L-G09RevD.01 4-Jan-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 280.21509999999984 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2261.inp" -scrdir="/scratch/" chk=000230689.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230689 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 15 6 7 6 7 10 11 10 11 12 13 14 12 13 21 22 23 24 25 16 17 18 26 19 27 20 28 20 29 30 1.7514 1.7594 1.2165 1.2179 1.2147 1.2314 1.4899 1.47 1.4024 1.4124 1.4064 1.3986 1.4906 1.4004 1.4028 1.0962 1.0974 1.0995 1.1012 1.1013 1.3973 1.3967 1.3982 1.0902 1.3996 1.0918 1.4002 1.0888 1.3988 1.0891 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 8 2 2 4 3 3 5 1 1 10 12 12 13 6 6 8 7 7 8 9 9 10 9 9 11 9 9 9 23 23 24 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 10 10 5 11 11 10 11 11 13 14 14 8 12 12 8 13 13 10 21 21 11 22 22 23 24 25 24 25 25 16 17 17 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 107.1685 125.9953 116.8917 117.0325 125.0616 119.0295 115.9087 129.4338 113.6461 116.9082 118.9525 119.9572 121.087 122.6175 115.9388 121.3816 118.2148 119.5015 122.2833 120.6754 119.6283 119.6954 119.6391 121.1517 119.2086 112.9159 111.6521 111.4648 106.6086 106.7172 107.1241 119.5715 118.6124 121.3699 119.1617 120.9069 119.9315 119.122 120.7999 120.0689 120.0069 119.9756 120.0174 120.0268 119.8582 120.1124 120.3112 119.8162 119.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 2 2 4 4 3 3 5 5 1 1 11 11 1 1 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 8 8 7 7 8 8 1 1 17 17 1 1 16 16 15 15 26 26 15 15 27 27 16 16 28 28 17 17 29 29 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 16 17 8 12 8 12 8 13 8 13 6 12 6 12 7 13 7 13 10 21 10 21 11 22 11 22 23 24 25 23 24 25 9 21 9 21 9 22 9 22 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 16.0257 -162.6605 77.416 -110.1424 -124.6458 58.1846 58.4177 -118.7519 174.6105 -5.1517 -5.2134 175.0244 9.0767 -173.9049 -172.273 4.7454 -4.247 175.5081 176.8909 -3.3539 -0.4501 179.2104 -179.7984 -0.1379 1.8327 -178.4576 -178.8266 0.883 -175.6616 -55.5487 64.2198 5.0043 125.1171 -115.1143 174.241 -5.4193 -2.9665 177.3732 179.8627 0.1473 0.1106 -179.6048 172.5497 -7.4209 0.3224 -179.6483 -172.2933 8.8099 0.0066 -178.8902 -0.3888 179.4874 179.5821 -0.5417 -0.2689 -179.689 178.6361 -0.7839 0.1316 179.8879 -179.7446 0.0117 0.2013 -179.5548 179.6199 -0.1363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 9226 LenP2D= 29725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00701 0.00888 0.01061 0.01577 0.01625 0.01638 0.01879 0.01964 0.02026 0.02055 0.02069 0.02089 0.02096 0.02099 0.02100 0.02104 0.02108 0.02114 0.02131 0.02300 0.02527 0.03765 0.07215 0.07299 0.08679 0.09543 0.15742 0.15869 0.15993 0.15998 0.15999 0.16000 0.16002 0.16005 0.16006 0.16020 0.21700 0.22009 0.22364 0.22780 0.23310 0.23731 0.24437 0.24866 0.24991 0.25049 0.25243 0.25601 0.25834 0.27009 0.28811 0.30206 0.33091 0.33526 0.33554 0.33694 0.33756 0.33984 0.34075 0.34151 0.34634 0.34789 0.34829 0.34929 0.34964 0.37093 0.40044 0.41761 0.41906 0.43764 0.44745 0.44987 0.45575 0.45697 0.45832 0.46192 0.46525 0.49458 0.68084 0.86926 0.92201 0.96345 1.00692 RFO step: Lambda=-6.91952733D-07. 1 2 3 0.00183259 0.00000137 0.00000000 0.00000089 0.00000062 0.00000062 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.46318 3.50973 2.43863 2.44461 2.42971 2.44543 2.81844 2.79206 2.69680 2.69945 2.67373 2.66108 2.86299 2.66027 2.67086 2.06885 2.06719 2.08311 2.08841 2.08983 2.67157 2.66910 2.67031 2.07006 2.67153 2.06725 2.67350 2.06976 2.67210 2.06939 2.06995 1.77466 2.17097 2.04635 2.06390 2.16603 2.06559 2.05154 2.17674 2.11234 1.99240 2.04608 2.11124 2.12560 2.13755 1.99506 2.14818 2.11161 2.02299 2.14856 2.11493 2.10846 2.05960 2.11264 2.11846 2.05204 1.94598 1.93897 1.94043 1.88396 1.88150 1.86989 2.10186 2.06199 2.11299 2.08211 2.10055 2.10047 2.08039 2.09584 2.10677 2.09707 2.08749 2.09854 2.09914 2.08601 2.09790 2.09447 2.09419 2.09452 0.61216 -2.46282 1.03653 -2.22467 -2.54163 0.67219 0.66427 -2.40510 2.76916 -0.36630 -0.37888 2.76884 0.23318 -2.98698 -2.97096 0.09206 -0.12872 3.00629 3.07287 -0.07531 -0.01404 3.10577 -3.13136 -0.01155 0.03032 -3.12177 -3.13576 -0.00467 -3.07208 -0.96980 1.11097 0.09491 2.19718 -2.00524 3.01792 -0.10248 -0.05095 3.11183 -3.13101 0.02069 0.01685 -3.11463 3.03470 -0.09519 0.01625 -3.11364 -3.02127 0.14050 -0.00008 -3.12150 -0.01996 3.13570 3.10993 -0.01758 -0.01246 -3.13661 3.10883 -0.01532 0.00767 -3.13501 3.13510 -0.00759 0.00872 -3.13178 3.13275 -0.00775 -0.00003 -0.00013 0.00016 -0.00016 -0.00044 -0.00028 -0.00002 0.00004 -0.00006 0.00006 0.00003 0.00001 0.00001 0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00008 0.00003 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00011 0.00005 0.00005 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00010 0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 0.00000 -0.00004 -0.00006 0.00005 0.00004 -0.00007 -0.00007 0.00006 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00021 -0.00010 -0.00003 -0.00005 0.00000 -0.00010 0.00012 0.00015 0.00001 -0.00005 0.00003 0.00001 0.00010 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00009 0.00011 -0.00005 -0.00008 0.00006 0.00002 -0.00016 0.00006 0.00007 0.00005 -0.00003 -0.00002 0.00015 -0.00005 -0.00008 0.00004 0.00006 -0.00010 0.00003 -0.00010 0.00007 0.00002 -0.00002 0.00000 0.00005 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00014 0.00015 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00058 -0.00013 -0.00010 0.00035 -0.00020 -0.00042 0.00035 0.00013 0.00002 0.00023 0.00056 0.00078 0.00032 0.00056 -0.00010 0.00014 -0.00033 -0.00056 0.00008 -0.00014 -0.00006 -0.00001 -0.00017 -0.00013 0.00005 -0.00004 0.00017 0.00007 0.00000 -0.00001 -0.00001 -0.00013 -0.00013 -0.00013 0.00019 0.00015 -0.00004 -0.00008 -0.00017 -0.00007 0.00005 0.00014 0.00037 0.00019 -0.00010 -0.00028 -0.00039 -0.00033 0.00005 0.00011 0.00006 0.00002 0.00024 0.00020 0.00004 0.00001 -0.00003 -0.00006 0.00003 0.00007 0.00007 0.00011 -0.00008 -0.00012 -0.00005 -0.00009 -0.00011 -0.00061 0.00045 -0.00007 -0.00049 -0.00028 0.00002 0.00035 -0.00022 0.00005 -0.00002 0.00010 -0.00002 0.00011 -0.00008 -0.00005 -0.00002 -0.00002 -0.00004 -0.00003 -0.00008 0.00012 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00037 -0.00023 -0.00005 0.00026 0.00006 0.00003 -0.00008 0.00020 -0.00013 -0.00003 0.00005 0.00005 -0.00009 -0.00010 0.00007 0.00003 -0.00015 -0.00003 0.00018 0.00000 0.00010 -0.00009 -0.00016 -0.00014 0.00030 0.00008 0.00005 -0.00005 -0.00003 -0.00003 -0.00002 0.00038 -0.00023 -0.00012 0.00003 0.00002 -0.00004 0.00011 -0.00004 -0.00008 0.00009 -0.00008 0.00000 -0.00006 0.00002 0.00004 -0.00005 0.00000 0.00005 0.00017 -0.00064 -0.00188 -0.00153 0.00013 0.00012 0.00045 0.00044 -0.00162 -0.00160 -0.00096 -0.00094 -0.00172 -0.00172 -0.00097 -0.00096 0.00141 0.00140 0.00068 0.00067 0.00021 0.00066 -0.00001 0.00044 -0.00050 -0.00067 -0.00028 -0.00045 0.00076 0.00081 0.00078 0.00053 0.00058 0.00055 0.00055 0.00012 0.00055 0.00012 0.00003 0.00020 0.00004 0.00021 0.00032 -0.00022 -0.00003 -0.00057 -0.00040 -0.00015 -0.00001 0.00024 -0.00002 -0.00023 0.00052 0.00031 0.00011 -0.00015 -0.00014 -0.00040 0.00012 0.00018 0.00033 0.00039 -0.00017 -0.00023 0.00009 0.00003 -0.00013 -0.00055 0.00023 -0.00017 -0.00051 -0.00033 0.00001 0.00025 -0.00010 0.00020 -0.00001 0.00005 0.00001 0.00012 0.00002 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 0.00015 0.00004 -0.00001 0.00010 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00029 -0.00032 0.00006 0.00020 -0.00003 0.00009 -0.00005 0.00005 -0.00007 0.00004 0.00010 0.00002 -0.00011 0.00004 0.00002 -0.00005 -0.00011 0.00003 0.00007 0.00004 -0.00001 -0.00002 -0.00014 -0.00016 0.00030 0.00013 0.00008 -0.00003 -0.00007 -0.00007 -0.00005 0.00024 -0.00007 -0.00008 0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00006 0.00006 -0.00003 -0.00002 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00003 -0.00041 -0.00076 -0.00197 -0.00118 -0.00007 -0.00030 0.00080 0.00057 -0.00160 -0.00138 -0.00039 -0.00017 -0.00140 -0.00115 -0.00108 -0.00082 0.00109 0.00084 0.00076 0.00052 0.00015 0.00064 -0.00018 0.00031 -0.00044 -0.00072 -0.00010 -0.00038 0.00076 0.00080 0.00077 0.00040 0.00045 0.00042 0.00074 0.00027 0.00051 0.00003 -0.00014 0.00012 0.00009 0.00035 0.00069 -0.00003 -0.00013 -0.00085 -0.00079 -0.00047 0.00003 0.00035 0.00004 -0.00021 0.00076 0.00051 0.00015 -0.00013 -0.00017 -0.00046 0.00015 0.00025 0.00039 0.00050 -0.00024 -0.00035 0.00005 -0.00006 3.46305 3.50918 2.43887 2.44444 2.42919 2.44511 2.81846 2.79231 2.69670 2.69965 2.67373 2.66113 2.86300 2.66039 2.67088 2.06879 2.06715 2.08309 2.08837 2.08981 2.67151 2.66925 2.67035 2.07005 2.67163 2.06721 2.67351 2.06976 2.67210 2.06940 2.06993 1.77494 2.17065 2.04641 2.06410 2.16601 2.06568 2.05148 2.17678 2.11227 1.99244 2.04618 2.11126 2.12549 2.13760 1.99508 2.14813 2.11150 2.02303 2.14864 2.11496 2.10845 2.05958 2.11250 2.11830 2.05234 1.94610 1.93905 1.94041 1.88388 1.88143 1.86984 2.10210 2.06191 2.11290 2.08213 2.10055 2.10045 2.08047 2.09581 2.10672 2.09713 2.08746 2.09852 2.09908 2.08607 2.09791 2.09446 2.09417 2.09455 0.61175 -2.46358 1.03456 -2.22584 -2.54170 0.67189 0.66507 -2.40453 2.76756 -0.36768 -0.37928 2.76867 0.23178 -2.98813 -2.97204 0.09124 -0.12763 3.00713 3.07364 -0.07478 -0.01388 3.10642 -3.13154 -0.01124 0.02987 -3.12249 -3.13586 -0.00504 -3.07132 -0.96900 1.11174 0.09531 2.19763 -2.00482 3.01866 -0.10222 -0.05045 3.11186 -3.13116 0.02081 0.01694 -3.11427 3.03540 -0.09522 0.01613 -3.11449 -3.02206 0.14003 -0.00005 -3.12115 -0.01993 3.13549 3.11069 -0.01707 -0.01230 -3.13674 3.10866 -0.01578 0.00782 -3.13476 3.13549 -0.00709 0.00848 -3.13213 3.13280 -0.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000057 0.008273 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.145649e-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 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 15 6 7 6 7 10 11 10 11 12 13 14 12 13 21 22 23 24 25 16 17 18 26 19 27 20 28 20 29 30 1.8326 1.8573 1.2905 1.2936 1.2857 1.2941 1.4915 1.4775 1.4271 1.4285 1.4149 1.4082 1.515 1.4078 1.4134 1.0948 1.0939 1.1023 1.1051 1.1059 1.4137 1.4124 1.4131 1.0954 1.4137 1.0939 1.4148 1.0953 1.414 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 8 2 2 4 3 3 5 1 1 10 12 12 13 6 6 8 7 7 8 9 9 10 9 9 11 9 9 9 23 23 24 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 10 10 5 11 11 10 11 11 13 14 14 8 12 12 8 13 13 10 21 21 11 22 22 23 24 25 24 25 25 16 17 17 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 101.6805 124.3874 117.2475 118.2526 124.1046 118.3498 117.5444 124.7177 121.0282 114.156 117.2316 120.9653 121.788 122.4727 114.3083 123.0818 120.9865 115.909 123.1035 121.1765 120.8056 118.0066 121.0453 121.3786 117.5735 111.4962 111.0949 111.1786 107.9427 107.8017 107.1367 120.4276 118.1431 121.0653 119.2959 120.3525 120.3481 119.1977 120.0829 120.7092 120.1531 119.6045 120.2374 120.272 119.5195 120.201 120.0045 119.9883 120.0072 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 15 15 8 8 2 2 4 4 3 3 5 5 1 1 11 11 1 1 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 6 6 8 8 7 7 8 8 1 1 17 17 1 1 16 16 15 15 26 26 15 15 27 27 16 16 28 28 17 17 29 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 16 17 8 12 8 12 8 13 8 13 6 12 6 12 7 13 7 13 10 21 10 21 11 22 11 22 23 24 25 23 24 25 9 21 9 21 9 22 9 22 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 35.0742 -141.1093 59.389 -127.4639 -145.6248 38.5134 38.0599 -137.8019 158.661 -20.9877 -21.7085 158.6429 13.3604 -171.1412 -170.2235 5.2749 -7.375 172.2477 176.0626 -4.3147 -0.8042 177.9476 -179.4135 -0.6618 1.7371 -178.8645 -179.6658 -0.2673 -176.017 -55.5657 63.6538 5.4378 125.8891 -114.8915 172.9139 -5.8718 -2.9195 178.2948 -179.3939 1.1855 0.9657 -178.455 173.8756 -5.4542 0.9311 -178.3987 -173.1058 8.05 -0.0045 -178.8487 -1.1439 179.6627 178.186 -1.0075 -0.7138 -179.7144 178.123 -0.8777 0.4396 -179.6231 179.6279 -0.4347 0.4997 -179.4377 179.4935 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189796 0.000000 4.033616 6.915632 0.000000 3.407731 2.166132 6.453667 0.000000 2.214280 6.005576 2.173165 5.223349 0.000000 3.325803 1.216503 6.075644 1.214653 5.081086 0.000000 2.828784 5.887479 1.217933 5.330801 1.231359 5.004642 0.000000 1.751370 3.442031 3.573248 3.009213 2.681375 2.537530 2.473627 0.000000 4.586631 4.258014 4.154659 4.549265 4.713456 3.762115 3.764045 2.848908 0.000000 2.855595 2.310648 4.716783 2.310850 4.077827 1.489858 3.741095 1.402442 2.438980 0.000000 2.654523 4.633242 2.319844 4.287578 2.293203 3.792868 1.469959 1.412409 2.421674 2.398882 0.000000 4.123046 2.891177 4.951804 3.333685 4.906399 2.450713 4.243367 2.444046 1.406396 1.400392 2.773479 0.000000 3.997101 4.971813 2.758083 4.925680 3.563012 4.280932 2.481815 2.465582 1.398646 2.797985 1.402770 2.416319 0.000000 6.075354 5.260529 5.124399 5.759975 6.056047 4.953312 4.997651 4.339205 1.490617 3.799841 3.797291 2.508698 2.516172 0.000000 1.759419 3.463723 5.724667 2.941918 3.939215 2.927876 4.529867 2.825244 5.477247 3.239478 4.086787 4.612624 5.258985 6.919712 0.000000 2.733946 3.440860 6.281624 3.753610 4.704777 3.371775 5.170330 3.491101 5.805898 3.713048 4.664476 4.923145 5.698513 7.157924 1.397287 0.000000 2.720294 3.904081 6.729935 2.839344 4.819394 3.329750 5.515971 3.793559 6.389589 4.026686 5.094125 5.404887 6.252785 7.812359 1.396719 2.436208 0.000000 4.027601 3.850092 7.679333 4.342894 6.054948 4.077576 6.563822 4.784550 6.956775 4.778705 6.019683 5.933179 6.995515 8.241670 2.410651 1.398175 2.805814 0.000000 4.018968 4.273519 8.049894 3.590918 6.144106 4.048520 6.839502 5.011567 7.453469 5.029860 6.359676 6.342130 7.455643 8.818766 2.410881 2.805383 1.399578 2.427769 0.000000 4.531441 4.245856 8.461272 4.272654 6.665573 4.373355 7.284537 5.415603 7.699894 5.345254 6.748702 6.570584 7.775363 9.008844 2.779300 2.423535 2.423780 1.400184 1.398784 0.000000 5.013135 2.715441 6.028613 3.526377 5.977718 2.626082 5.339578 3.430339 2.168891 2.164222 3.869697 1.096242 3.410397 2.713891 5.220878 5.420637 5.887474 6.240074 6.653818 6.809260 0.000000 4.809243 6.055675 2.444313 5.989534 3.896535 5.377150 2.681525 3.446952 2.179135 3.894876 2.162083 3.422683 1.097436 2.756791 6.205232 6.633018 7.219856 7.961503 8.457888 8.781260 4.333034 0.000000 6.552860 6.247548 4.864004 6.659884 6.165200 5.881385 5.003367 4.883065 2.169602 4.606667 4.046432 3.441085 2.649137 1.099499 7.583316 7.830106 8.541051 8.989418 9.617175 9.816269 3.787769 2.427410 0.000000 6.550394 5.191869 5.869311 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7.551162 8.650965 3.400056 2.159087 3.894614 1.088818 3.413344 2.161339 6.694383 8.487052 9.386775 8.496311 9.252444 2.486186 4.986272 0.000000 4.876242 4.996569 8.883081 4.081080 6.934342 4.749701 7.669831 5.863227 8.261846 5.830599 7.207567 7.116564 8.294490 9.606471 3.399705 3.894428 2.159292 3.414429 1.089056 2.161289 7.366042 9.298973 10.431335 9.842324 9.822271 4.984650 2.488860 4.312122 0.000000 5.620663 4.957201 9.541222 5.119790 7.745637 5.239545 8.369239 6.473262 8.657530 6.312766 7.814064 7.479138 8.804004 9.918426 3.869228 3.409828 3.410598 2.160116 2.159455 1.089937 7.617591 9.820525 10.759349 9.898323 10.304503 4.309141 4.312315 2.486818 2.488025 0.000000 0.5371101 0.2488481 0.1894664 -14.23839 -14.22829 -9.99250 -9.98824 -9.98750 -9.95549 -9.95511 -9.95000 -9.92993 -9.91710 -9.91706 -9.91478 -9.91309 -9.91275 -9.91183 -7.72448 -5.74743 -5.74080 -5.73430 -1.19205 -1.18139 -1.02279 -1.01517 -0.86125 -0.80822 -0.78608 -0.77853 -0.74212 -0.69064 -0.68827 -0.67577 -0.66042 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2.179564 2.179097 1.095369 7.250654 9.463397 10.221230 9.196725 9.978603 4.349700 4.352220 2.513818 2.512688 0.000000 0.4818471 0.2418749 0.1918963 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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53750 LenC2= 9206 LenP2D= 29560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.38D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1307.81761357779 -1307.35782206801 0.459791509776 -1305.48189724118 1.875924826834 -1308.10725556174 -2.625358320559 -1308.34126898004 -0.234013418306 -1308.28968523994 0.051583740106 -1308.36091392842 -0.071228688481 -1308.39247411056 -0.031560182144 -1308.39243482145 0.000039289115 -1308.39305250420 -0.000617682758 -1308.39313590107 -0.000083396860 -1308.39314261758 -0.000006716518 -1308.39309589912 0.000046718465 -1308.39309556529 0.000000333824 -1308.39309589874 -0.000000333442 -1308.39309594568 -0.000000046947 -1308.39309656026 -0.000000614578 -1308.39309658397 -0.000000023710 -1308.39309658434 -0.000000000369 -1308.39309658459 -0.000000000245 -1308.39309658465 -0.000000000068 -1308.39309658465 -0.000000000001 -1308.39309658 22 1.305063740739e+03 -6.448438937447e+03 2.147208612960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.87444749e-01 9.41995210e-01 -1.00296872e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.040872514 -0.006191773 0.019484278 -0.015203786 0.033633083 -0.091580717 0.077243197 -0.062746415 0.006754757 -0.040899702 0.031908986 0.084536487 -0.056693483 -0.036043081 0.044387179 0.051298365 -0.056183900 0.005121797 0.019017991 0.060135795 -0.032382387 0.006075113 -0.003540342 0.001305436 0.002803822 -0.001851995 -0.000406521 0.009708707 0.001059141 -0.004582405 0.011608446 0.006385970 -0.003436923 -0.005343261 0.005234249 -0.002536732 0.003202185 -0.007894820 0.003906379 0.013905083 0.003149102 -0.004508086 -0.007030062 0.019414344 -0.013366315 -0.000053903 -0.002070198 -0.009016643 -0.005805688 0.004727172 0.008071177 -0.002866628 -0.001190605 -0.009765053 -0.005488692 0.004567694 0.006961984 -0.008869168 0.004449649 -0.005768248 -0.001362317 0.000089849 0.000594318 -0.002598380 0.000817770 -0.000136204 -0.000004571 -0.002762252 0.001408359 -0.000578417 0.001631805 -0.002787252 0.000917264 0.003284790 0.000899568 0.002797161 -0.002666261 -0.000857097 0.001518123 -0.000788116 0.001337905 -0.000939127 -0.000859510 -0.004270249 -0.002318876 0.002649051 0.002307481 -0.003166880 0.001650822 -0.001676272 0.091580717 0.023793821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1308.44983670926 -1308.45034994207 -0.000513232810 -1308.45018557715 0.000164364917 -1308.45034823642 -0.000162659270 -1308.45035858243 -0.000010346009 -1308.45041373082 -0.000055148389 -1308.45040468851 0.000009042305 -1308.45041424330 -0.000009554781 -1308.45041431413 -0.000000070837 -1308.45041443735 -0.000000123221 -1308.45041446827 -0.000000030917 -1308.45041447193 -0.000000003659 -1308.45041447217 -0.000000000240 -1308.45041447218 -0.000000000007 -1308.45041447220 -0.000000000018 -1308.45041447 15 1.303256753012e+03 -6.370904253561e+03 2.109662930274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V V V V V V V V -88.128992 -18.817736 -18.815796 -18.812999 -18.808341 -14.226969 -14.219409 -10.002374 -10.000662 -10.000174 -9.964779 -9.959467 -9.956868 -9.953758 -9.929077 -9.925828 -9.924885 -9.924073 -9.923583 -9.923212 -7.729090 -5.752579 -5.746870 -5.738559 -1.126750 -1.118478 -0.971081 -0.963748 -0.854139 -0.802184 -0.781357 -0.773060 -0.734200 -0.694039 -0.687012 -0.674513 -0.659275 -0.638111 -0.565659 -0.558868 -0.552065 -0.544915 -0.504543 -0.500971 -0.484748 -0.481372 -0.476847 -0.469272 -0.464192 -0.450826 -0.438588 -0.424908 -0.421325 -0.409615 -0.402693 -0.393021 -0.386826 -0.372243 -0.369726 -0.363603 -0.354839 -0.335658 -0.322348 -0.313726 -0.294534 -0.288051 -0.284191 -0.274159 -0.270696 -0.263285 -0.252934 -0.250390 -0.244918 -0.241942 -0.216670 -0.150885 -0.147552 -0.083502 -0.071206 -0.062117 -0.052926 -0.015095 0.004689 0.049778 0.052993 0.066272 0.075735 0.083181 0.091125 0.101575 0.119306 0.122861 0.124205 0.125310 0.131533 0.135040 0.140780 0.148675 0.152098 0.156495 0.177860 0.193756 0.196680 0.202127 0.207157 0.215826 0.220875 0.233521 0.237846 0.245284 0.252292 0.258131 0.268907 0.274431 0.290198 0.296512 0.297705 0.307881 0.321659 0.326256 0.331743 0.343341 0.344544 0.346705 0.353212 0.356041 0.359871 0.366750 0.374031 0.382032 0.387118 0.389959 0.398565 0.405066 0.409970 0.421299 0.434803 0.439757 0.440804 0.455549 0.471743 0.476158 0.499877 0.505474 0.511932 0.517330 0.531558 0.545795 0.559703 0.568706 0.581279 0.585135 0.599372 0.602205 0.609056 0.613164 0.628947 0.646201 0.660679 0.666433 0.684977 0.691003 0.706883 0.718300 0.723437 0.742787 0.763761 0.769861 0.778648 0.803216 0.834045 0.838761 0.855327 0.856628 0.875167 0.898249 0.910027 0.921434 0.926237 0.952655 0.975397 0.988763 1.001962 1.020246 1.023044 1.030754 1.045756 1.081084 1.100480 1.116978 1.138621 1.171572 1.234029 1.244271 1.245024 1.286602 1.320325 1.373223 1.400288 1.479281 1.539530 1.598818 1.699748 1.725020 5.135261 5.149606 5.293899 7.488341 22.235064 22.293325 22.512906 22.518659 22.536830 22.547937 22.599252 22.622314 22.635355 22.648202 22.658153 22.746881 22.755557 31.311250 31.346401 41.439300 41.452502 41.524310 41.538871 191.753229 121.095973 29.116397 29.116647 29.116635 29.116894 22.046989 22.046718 15.954093 15.954254 15.954923 15.955577 15.952895 15.952970 15.955340 15.955043 15.955012 15.956000 15.955747 15.956080 15.956143 18.394134 17.453764 17.462489 17.473714 2.500489 2.488259 2.824586 2.812217 1.613282 1.559884 1.910404 1.665104 1.920409 1.615781 1.907041 1.632560 1.903242 1.919009 1.505417 1.749028 2.084094 1.881594 2.017388 1.662154 1.608996 1.819982 1.686460 1.972587 1.451352 2.438090 2.199110 1.462182 1.392273 0.992083 1.408827 1.181865 1.305768 1.347829 1.475824 1.263641 1.293996 1.327166 1.365275 1.684705 1.592882 1.608458 2.283745 2.386535 2.268185 2.278676 1.590724 2.380346 2.387647 1.264014 1.882782 2.464229 2.539250 1.752599 1.899743 1.638324 1.466089 2.380441 2.243664 3.002337 2.165574 3.255540 1.152231 1.760532 1.402326 1.413460 1.321188 1.308858 1.472009 1.694267 1.600149 1.561406 1.807654 1.610481 1.006002 1.862767 2.359746 2.503697 1.296946 1.416088 1.517272 1.543909 2.410434 1.627586 1.352088 1.366280 1.288004 1.429800 1.558891 1.629467 1.451484 1.675483 1.924251 1.655339 1.741680 1.693301 1.757646 1.691513 1.627861 1.994677 1.816026 2.272592 1.789246 1.646997 1.862457 2.014480 1.788843 2.156846 1.965316 1.954117 2.084267 2.127274 1.930056 1.869065 2.094750 2.302177 1.967768 2.434813 2.135634 2.293732 2.306015 2.163305 2.349680 2.739588 2.314713 2.488564 2.592425 2.811879 2.342849 3.031246 2.310141 2.519713 2.195465 2.332167 2.236078 2.431643 2.466173 2.404610 2.316939 2.653456 2.335872 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230689 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3017.inp" -scrdir="/scratch/" chk=000230689-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 000230689 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000106 0.158087 0.031355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.140251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1649.5341831781 228 532 228 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.403252 0.000000 4.375346 7.094573 0.000000 3.132211 2.278741 6.557794 0.000000 2.716107 6.438422 2.285914 5.259796 0.000000 3.296586 1.290470 6.156953 1.285746 5.279577 0.000000 3.153715 6.107441 1.293634 5.348983 1.294068 5.070148 0.000000 1.832636 3.627625 3.658726 2.966566 2.847628 2.558618 2.529184 0.000000 4.745336 4.186365 4.146761 4.717368 4.798120 3.763501 3.766366 2.919839 0.000000 2.893815 2.377420 4.767146 2.386010 4.238944 1.491457 3.779036 1.427086 2.458834 0.000000 2.845693 4.754296 2.381530 4.291920 2.371905 3.797917 1.477494 1.428488 2.456293 2.397000 0.000000 4.202903 2.782775 4.966549 3.501669 5.029280 2.436145 4.259824 2.492288 1.414879 1.407754 2.785154 0.000000 4.176581 4.982105 2.747762 5.005532 3.592286 4.268221 2.450600 2.498696 1.408181 2.788466 1.413357 2.410033 0.000000 6.258712 5.137702 5.097036 5.992898 6.129343 4.977075 5.001907 4.434755 1.515032 3.848689 3.854678 2.550104 2.554602 0.000000 1.857268 3.687139 5.835923 2.968894 4.487948 2.995498 4.725312 2.861150 5.396229 3.212612 4.116445 4.514058 5.209813 6.827207 0.000000 2.847393 3.794638 5.969504 3.896033 5.097346 3.477603 5.059629 3.338807 5.344331 3.515206 4.380387 4.543190 5.259026 6.646778 1.413736 0.000000 2.814081 4.015354 7.096801 2.995343 5.504103 3.445995 5.920066 3.983628 6.510562 4.139845 5.328206 5.467534 6.427088 7.922353 1.412430 2.460562 0.000000 4.157495 4.187608 7.331299 4.646101 6.494230 4.241549 6.462772 4.671109 6.423981 4.599665 5.741585 5.509309 6.512545 7.607810 2.439352 1.413066 2.834172 0.000000 4.133639 4.403730 8.270581 3.937474 6.814381 4.229033 7.153410 5.154442 7.427424 5.100531 6.494060 6.301135 7.489345 8.749868 2.437559 2.831676 1.413716 2.449841 0.000000 4.666997 4.480097 8.374434 4.667250 7.238922 4.573857 7.386298 5.435704 7.389319 5.292880 6.668812 6.318199 7.526721 8.608648 2.815609 2.450853 2.452233 1.414756 1.414012 0.000000 5.039496 2.434909 6.041739 3.703630 6.095092 2.568694 5.354127 3.459612 2.187924 2.151219 3.879008 1.094789 3.416021 2.778354 5.064456 5.023642 5.853521 5.771258 6.516901 6.478222 0.000000 4.989955 6.059702 2.360188 6.064288 3.837458 5.360718 2.590443 3.461403 2.187185 3.881125 2.150704 3.419940 1.093908 2.798324 6.141824 6.143454 7.396924 7.408286 8.477101 8.482998 4.350606 0.000000 6.735424 6.148204 4.781768 6.857934 6.176669 5.891688 4.963155 4.951229 2.175875 4.633793 4.078035 3.465974 2.668350 1.102337 7.470315 7.263644 8.647259 8.289643 9.529097 9.368850 3.845290 2.455940 0.000000 6.704941 5.067008 5.808462 6.311198 6.855328 5.165838 5.720247 4.931990 2.172986 4.187848 4.518014 2.844993 3.315059 1.105137 6.999604 6.623585 8.087143 7.422146 8.758636 8.458647 2.791425 3.615819 1.785236 0.000000 6.773284 5.301235 5.822807 6.090494 6.682764 5.168637 5.644388 4.947162 2.174608 4.220727 4.477778 2.899637 3.254440 1.105889 7.371379 7.330146 8.346884 8.271044 9.192110 9.156554 2.882269 3.515241 1.784246 1.778917 0.000000 2.983303 4.117614 5.216306 4.411831 4.721037 3.780412 4.468854 3.086265 4.767498 3.389353 3.824862 4.211498 4.587770 6.014406 2.182597 1.095428 3.451485 2.181947 3.926869 3.445166 4.805690 5.377703 6.522595 5.976016 6.811150 0.000000 2.924994 4.433355 7.296001 2.870140 5.472166 3.690419 6.052805 4.210423 6.843142 4.436780 5.545814 5.809038 6.703940 8.281458 2.177305 3.448513 1.093942 3.927845 2.185146 3.447041 6.214583 7.661623 9.002357 8.562037 8.604746 4.350527 0.000000 5.019102 4.732242 7.701835 5.546834 7.143945 4.965837 6.973851 5.329750 6.717307 5.196711 6.246078 5.901319 6.864381 7.763922 3.431610 2.173824 3.929435 1.095268 3.443740 2.182153 6.102495 7.695461 8.405823 7.442705 8.497883 2.507672 5.023091 0.000000 4.984533 5.058144 9.238772 4.459909 7.656910 4.938266 8.083248 6.066667 8.349213 5.963335 7.438586 7.164617 8.446772 9.660590 3.429260 3.926743 2.173330 3.443427 1.095076 2.180934 7.306386 9.450795 10.476710 9.677906 10.031192 5.021937 2.512008 4.350863 0.000000 5.761730 5.181767 9.404997 5.576223 8.321223 5.461918 8.448784 6.491035 8.293376 6.258292 7.711073 7.196170 8.509060 9.437402 3.910974 3.442563 3.443750 2.179564 2.179096 1.095369 7.250654 9.463397 10.221231 9.196725 9.978604 4.349701 4.352220 2.513819 2.512688 0.000000 C13H10N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,12,13,9,15,10,11,8,6,7,2,4,3,5,1/E:(3,4)(5,6)(7,8)(11,12)(14,15)(16,17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:30SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2s4;s3s5;s1;;s6s8;s7s8;s9s10;s9s11;s9;s1;s15;s15;s16;s17;s18s19;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4818470 0.2418749 0.1918963 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= 10440 NPrTT= 53750 LenC2= 9206 LenP2D= 29560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.38D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1307.83960208574 -1307.23389624404 0.605705841701 -1305.94857129312 1.285324950912 -1306.09680131926 -0.148230026131 -1308.18889922920 -2.092097909945 -1308.03048016274 0.158419066458 -1308.29778433772 -0.267304174982 -1308.43608857586 -0.138304238137 -1308.43589406325 0.000194512609 -1308.41731128313 0.018582780122 -1308.44801264120 -0.030701358070 -1308.45023289457 -0.002220253373 -1308.45025490400 -0.000022009423 -1308.45026029743 -0.000005393439 -1308.45034600606 -0.000085708629 -1308.45034572227 0.000000283790 -1308.45034570168 0.000000020591 -1308.45034590151 -0.000000199829 -1308.45034638632 -0.000000484811 -1308.45034638995 -0.000000003631 -1308.45034639098 -0.000000001025 -1308.45034639106 -0.000000000084 -1308.45034639109 -0.000000000027 -1308.45034639 23 1.303257120359e+03 -6.370905115776e+03 2.109663465847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788183. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 1.01D+03 1.87D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 6.66D+02 8.13D+00. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 2.26D+00 1.32D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 3.71D-03 5.10D-03. 78 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 1.20D-06 9.15D-05. 26 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 7.82D-11 8.83D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 1.38D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.950 6.332 183.033 -18.426 17.271 134.354 598.083 29.650 426.990 -105.925 96.603 328.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2360.900S Thu Jan 4 03:50:07 2018 -88.12899 -18.81773 -18.81580 -18.81298 -18.80833 -14.22697 -14.21940 -10.00236 -10.00066 -10.00017 -9.96476 -9.95945 -9.95686 -9.95375 -9.92907 -9.92583 -9.92488 -9.92408 -9.92358 -9.92321 -7.72909 -5.75257 -5.74687 -5.73855 -1.12675 -1.11847 -0.97108 -0.96374 -0.85414 -0.80218 -0.78135 -0.77306 -0.73420 -0.69404 -0.68701 -0.67451 -0.65927 -0.63811 -0.56566 -0.55887 -0.55206 -0.54491 -0.50454 -0.50097 -0.48474 -0.48137 -0.47684 -0.46927 -0.46419 -0.45082 -0.43858 -0.42491 -0.42132 -0.40961 -0.40269 -0.39303 -0.38683 -0.37224 -0.36972 -0.36360 -0.35484 -0.33565 -0.32235 -0.31372 -0.29453 -0.28805 -0.28419 -0.27415 -0.27069 -0.26328 -0.25293 -0.25039 -0.24491 -0.24195 -0.21666 -0.15088 -0.14755 -0.08350 -0.07120 -0.06212 -0.05293 -0.01509 0.00469 0.04978 0.05300 0.06627 0.07574 0.08318 0.09113 0.10158 0.11930 0.12286 0.12422 0.12531 0.13154 0.13505 0.14078 0.14867 0.15212 0.15650 0.17787 0.19376 0.19668 0.20211 0.20715 0.21586 0.22088 0.23354 0.23785 0.24531 0.25230 0.25813 0.26890 0.27447 0.29019 0.29653 0.29773 0.30789 0.32167 0.32625 0.33180 0.34336 0.34456 0.34671 0.35327 0.35608 0.35988 0.36676 0.37405 0.38206 0.38712 0.38998 0.39855 0.40506 0.40997 0.42132 0.43481 0.43974 0.44083 0.45557 0.47176 0.47618 0.49989 0.50547 0.51196 0.51732 0.53157 0.54579 0.55971 0.56871 0.58129 0.58514 0.59938 0.60221 0.60905 0.61317 0.62893 0.64621 0.66067 0.66644 0.68501 0.69100 0.70689 0.71831 0.72344 0.74280 0.76379 0.76987 0.77864 0.80322 0.83407 0.83876 0.85530 0.85662 0.87516 0.89824 0.91001 0.92142 0.92624 0.95267 0.97540 0.98876 1.00193 1.02023 1.02305 1.03078 1.04575 1.08112 1.10048 1.11699 1.13863 1.17156 1.23403 1.24430 1.24503 1.28661 1.32032 1.37327 1.40028 1.47930 1.53951 1.59880 1.69975 1.72503 5.13523 5.14961 5.29392 7.48834 22.23507 22.29333 22.51291 22.51866 22.53683 22.54794 22.59925 22.62232 22.63536 22.64821 22.65816 22.74689 22.75556 31.31125 31.34641 41.43931 41.45250 41.52431 41.53888 191.75323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.401284 -0.184505 -0.202978 -0.171478 -0.179998 0.005286 -0.000904 -0.578594 0.523191 0.568118 0.489206 -0.506369 -0.592051 -0.794755 -0.234839 -0.201950 -0.228913 -0.208105 -0.206635 -0.223754 0.285295 0.296047 0.236821 0.241157 0.244047 0.255489 0.265731 0.233871 0.235962 0.234323 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 20 S O O O O N N C C C C C C C C C C C C C 0.401284 -0.184505 -0.202978 -0.171478 -0.179998 0.005286 -0.000904 -0.578594 0.523191 0.568118 0.489206 -0.221074 -0.296005 -0.072730 -0.234839 0.053539 0.036818 0.025766 0.029328 0.010569 0.00000 -1.31253983e-01 1.64610290e+00 8.98148520e-01 2.87949521e+02 6.33244667e+00 1.83033212e+02 -1.84262641e+01 1.72710247e+01 1.34353540e+02 -7.7474 -1.9529 -0.4890 -0.0009 0.0003 0.0012 10.5770 30.5963 40.8285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8264 30.5880 40.8174 43.5354 59.0399 79.9164 95.8037 141.0173 168.5057 173.7803 178.0835 204.7761 226.3478 260.3508 304.8297 318.2208 341.2185 381.1273 400.1561 409.7958 413.5211 441.0091 467.0270 493.6824 549.4462 608.9252 621.9958 624.9874 661.7085 670.5603 680.1040 694.5748 714.3208 726.0280 741.7864 756.9513 848.4232 863.8407 906.5395 927.4265 938.6781 949.9087 977.1554 985.7244 998.8496 1010.2658 1012.8799 1030.9302 1054.7417 1068.3768 1076.4749 1128.3268 1174.4566 1185.4893 1190.7787 1199.3936 1210.1175 1244.0872 1306.0936 1354.3040 1358.1007 1375.3612 1378.9915 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