Gaussian 09 GINC-KIMIK2027 CBGUSER 000273768 EM64L-G09RevD.01 12-Mar-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 216.1728999999999 0 1 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2963.inp" -scrdir="/scratch/" chk=000273768.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 000273768 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 15 2 3 5 7 14 14 20 14 15 24 8 9 11 16 12 17 11 12 13 18 19 21 22 23 25 26 27 1.4376 1.4524 1.7556 1.7068 1.2249 1.412 1.0276 1.405 1.4796 1.0139 1.4011 1.4035 1.3958 1.1005 1.3915 1.0973 1.4038 1.4088 1.4915 1.0887 1.088 1.0989 1.0993 1.1018 1.1023 1.1029 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 14 14 14 15 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 10 21 21 22 4 4 5 6 6 6 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 14 20 20 15 24 24 8 9 9 11 16 16 12 17 17 12 13 13 10 18 18 10 19 19 21 22 23 22 23 23 5 6 6 25 26 27 26 27 27 119.6035 107.7109 111.8829 99.9446 110.0145 106.1782 122.6796 117.7226 119.552 118.3367 121.0218 115.6759 120.8298 119.5044 119.6551 120.1944 120.0801 119.7214 120.3848 119.8172 119.797 119.5549 120.3439 120.0965 120.1864 119.5778 120.2351 120.0242 119.9815 119.9943 112.5904 112.5408 110.592 106.9304 106.9543 106.8909 120.2548 123.0515 116.5679 112.2026 109.2428 110.4235 109.2942 107.6476 107.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 20 20 15 15 24 24 14 14 14 24 24 24 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 20 14 20 14 20 8 9 8 9 8 9 4 6 4 6 4 5 4 5 25 26 27 25 26 27 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 21 22 23 21 22 23 60.9483 -116.5772 -173.4268 9.0476 -59.054 123.4204 -36.8679 141.9372 -172.3371 6.4681 80.3824 -100.8125 8.7493 -175.2053 -173.7687 2.2768 -11.1417 172.9339 -165.1335 18.9421 -97.4189 141.2171 22.6726 57.9388 -63.4252 178.0304 178.7219 -2.0226 -0.0814 179.174 -178.7983 0.8233 0.0211 179.6427 0.1748 179.867 -179.0833 0.6089 -0.0538 179.835 -179.6755 0.2134 -0.2062 -179.8964 -179.4202 0.8897 0.1457 -179.7431 179.3617 -0.5272 -150.1883 -29.2453 90.2263 30.602 151.545 -88.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6355 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00535 0.00830 0.00890 0.01163 0.01467 0.01561 0.01608 0.01765 0.01990 0.02021 0.02075 0.02081 0.02101 0.02116 0.02133 0.02139 0.05255 0.07155 0.07253 0.07322 0.07624 0.09752 0.11024 0.13196 0.14870 0.15286 0.15821 0.15980 0.15995 0.16000 0.16000 0.16001 0.16008 0.16025 0.16053 0.16879 0.18566 0.20270 0.20729 0.22013 0.22191 0.23364 0.24006 0.24910 0.24995 0.25528 0.26996 0.30450 0.33006 0.33060 0.33293 0.33408 0.33478 0.33751 0.33772 0.33802 0.34000 0.34889 0.35011 0.35167 0.35397 0.41189 0.41729 0.42284 0.43821 0.44272 0.45077 0.45353 0.45561 0.46045 0.47029 0.54129 0.94026 0.97943 RFO step: Lambda=-8.09010054D-08. 1 2 3 0.00182147 0.00000271 0.00000000 0.00000295 0.00000152 0.00000152 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 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 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 3.05251 3.07683 3.49494 3.55548 2.39453 2.66328 1.94062 2.62577 2.77408 1.92747 2.65100 2.65222 2.66786 2.06516 2.66833 2.06860 2.68496 2.68410 2.86769 2.07067 2.07102 2.08575 2.08556 2.09246 2.08910 2.08980 2.08144 2.11107 1.92886 1.92314 1.74195 1.90119 1.83181 2.12557 1.92750 2.17717 2.11489 2.09534 2.07293 2.07710 2.03769 2.16748 2.04347 2.10687 2.13254 2.04783 2.10377 2.13147 2.07349 2.10481 2.10467 2.11939 2.07683 2.08694 2.11470 2.08052 2.08795 1.94840 1.94731 1.93200 1.88807 1.87238 1.87228 2.12660 2.16343 1.99272 1.93950 1.94515 1.87515 1.90519 1.89702 1.90071 0.86103 -1.95167 3.10314 0.29044 -1.21194 2.25854 -0.59207 2.50557 -2.94595 0.15169 1.48475 -1.70080 0.30624 -2.86567 3.07062 -0.10129 0.04394 -3.06661 -3.08960 0.08304 -2.09836 2.05563 -0.02524 1.03528 -1.09391 3.10840 3.09449 -0.07331 0.00034 3.11574 -3.09760 0.02814 -0.00248 3.12327 -0.00044 3.13502 -3.11541 0.02005 0.00477 3.14142 -3.12071 0.01594 0.00269 -3.13273 -3.11666 0.03110 -0.00493 -3.14157 3.11442 -0.02221 -2.63883 -0.52385 1.55984 0.52540 2.64039 -1.55912 -0.00005 -0.00011 -0.00004 0.00008 0.00006 -0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00007 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00021 0.00016 0.00003 -0.00001 -0.00019 -0.00002 0.00000 -0.00007 -0.00003 -0.00005 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00013 0.00011 0.00006 -0.00006 0.00004 -0.00001 -0.00040 -0.00010 0.00016 0.00001 0.00012 -0.00012 0.00005 -0.00014 0.00008 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00003 0.00006 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00004 0.00005 0.00001 -0.00007 -0.00002 -0.00003 -0.00006 -0.00003 0.00009 0.00001 0.00017 -0.00020 0.00000 0.00008 -0.00006 0.00018 0.00124 0.00005 0.00111 0.00007 0.00113 0.00054 0.00045 0.00064 0.00055 0.00070 0.00060 -0.00017 -0.00016 -0.00146 -0.00144 -0.00006 -0.00007 -0.00083 -0.00084 -0.00326 -0.00338 -0.00328 -0.00250 -0.00262 -0.00252 -0.00010 -0.00016 0.00001 -0.00005 0.00011 0.00006 0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00005 0.00006 0.00010 0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00008 0.00003 -0.00002 -0.00035 -0.00037 -0.00036 -0.00041 -0.00043 -0.00042 -0.00004 -0.00010 0.00002 0.00027 0.00008 0.00001 0.00001 -0.00009 0.00007 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00006 0.00007 0.00002 0.00003 -0.00013 0.00010 0.00027 0.00000 -0.00017 0.00017 -0.00007 0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00017 0.00007 0.00018 -0.00005 -0.00002 -0.00002 0.00041 -0.00037 0.00043 -0.00035 0.00049 -0.00030 0.00108 0.00102 0.00113 0.00106 0.00102 0.00096 -0.00054 -0.00051 0.00030 0.00034 0.00016 0.00012 -0.00016 -0.00020 -0.00081 -0.00068 -0.00082 -0.00050 -0.00036 -0.00050 -0.00009 0.00006 -0.00002 0.00012 -0.00001 -0.00004 -0.00008 -0.00011 0.00012 0.00008 -0.00002 -0.00007 0.00007 0.00001 0.00011 0.00005 -0.00013 -0.00008 -0.00002 0.00003 0.00002 0.00008 -0.00009 -0.00003 -0.00058 -0.00058 -0.00059 -0.00047 -0.00046 -0.00048 -0.00016 -0.00031 0.00017 0.00030 0.00007 -0.00018 -0.00001 -0.00008 -0.00001 0.00002 -0.00007 -0.00002 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00014 0.00007 0.00000 0.00002 0.00006 0.00002 -0.00054 0.00000 0.00042 0.00001 -0.00005 0.00005 -0.00002 -0.00011 0.00012 -0.00005 0.00003 0.00003 -0.00007 0.00008 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00004 -0.00010 -0.00002 0.00012 -0.00016 0.00024 -0.00002 -0.00006 0.00007 -0.00007 0.00060 0.00088 0.00048 0.00075 0.00055 0.00083 0.00162 0.00147 0.00177 0.00161 0.00172 0.00156 -0.00072 -0.00066 -0.00116 -0.00110 0.00010 0.00005 -0.00099 -0.00104 -0.00407 -0.00406 -0.00410 -0.00299 -0.00298 -0.00302 -0.00019 -0.00010 -0.00001 0.00007 0.00010 0.00001 -0.00007 -0.00016 0.00009 0.00005 0.00000 -0.00004 0.00008 0.00006 0.00016 0.00015 -0.00008 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00093 -0.00095 -0.00095 -0.00088 -0.00090 -0.00090 3.05235 3.07651 3.49512 3.55579 2.39460 2.66310 1.94061 2.62569 2.77407 1.92749 2.65094 2.65221 2.66788 2.06515 2.66836 2.06860 2.68497 2.68411 2.86770 2.07067 2.07102 2.08575 2.08557 2.09246 2.08909 2.08985 2.08147 2.11092 1.92893 1.92313 1.74196 1.90125 1.83183 2.12503 1.92750 2.17759 2.11490 2.09529 2.07298 2.07708 2.03758 2.16760 2.04341 2.10689 2.13257 2.04776 2.10385 2.13147 2.07352 2.10478 2.10467 2.11938 2.07686 2.08693 2.11469 2.08053 2.08795 1.94843 1.94733 1.93203 1.88803 1.87237 1.87224 2.12650 2.16341 1.99284 1.93934 1.94539 1.87513 1.90514 1.89708 1.90063 0.86162 -1.95080 3.10362 0.29119 -1.21139 2.25937 -0.59044 2.50704 -2.94418 0.15330 1.48647 -1.69923 0.30552 -2.86633 3.06946 -0.10239 0.04405 -3.06656 -3.09059 0.08200 -2.10244 2.05157 -0.02933 1.03228 -1.09689 3.10539 3.09430 -0.07341 0.00033 3.11581 -3.09750 0.02816 -0.00255 3.12311 -0.00035 3.13507 -3.11541 0.02000 0.00485 3.14148 -3.12054 0.01609 0.00261 -3.13277 -3.11669 0.03112 -0.00494 -3.14156 3.11436 -0.02225 -2.63976 -0.52479 1.55888 0.52452 2.63949 -1.56002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.009994 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782016e-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 1 1 1 1 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 15 15 15 2 3 5 7 14 14 20 14 15 24 8 9 11 16 12 17 11 12 13 18 19 21 22 23 25 26 27 1.6153 1.6282 1.8494 1.8815 1.2671 1.4093 1.0269 1.3895 1.468 1.02 1.4029 1.4035 1.4118 1.0928 1.412 1.0947 1.4208 1.4204 1.5175 1.0958 1.0959 1.1037 1.1036 1.1073 1.1055 1.1059 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 5 1 1 14 14 14 15 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 10 10 10 21 21 22 4 4 5 6 6 6 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 14 20 20 15 24 24 8 9 9 11 16 16 12 17 17 12 13 13 10 18 18 10 19 19 21 22 23 22 23 23 5 6 6 25 26 27 26 27 27 120.9552 110.5154 110.1876 99.8063 108.93 104.9551 121.7862 110.4374 124.7424 121.1743 120.054 118.7702 119.0093 116.751 124.1874 117.0821 120.7147 122.1855 117.3322 120.5371 122.1243 118.8021 120.5966 120.5889 121.4323 118.9937 119.573 121.1634 119.2052 119.6308 111.6349 111.5726 110.6955 108.1786 107.2794 107.2737 121.8452 123.9556 114.1746 111.125 111.4491 107.4382 109.1596 108.6911 108.9024 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 20 20 15 15 24 24 14 14 14 24 24 24 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 12 12 13 13 11 11 13 13 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 14 20 14 20 14 20 8 9 8 9 8 9 4 6 4 6 4 5 4 5 25 26 27 25 26 27 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 21 22 23 21 22 49.3331 -111.8227 177.7968 16.641 -69.4393 129.4048 -33.923 143.5588 -168.7906 8.6912 85.0699 -97.4484 17.5461 -164.1906 175.9335 -5.8032 2.5177 -175.7036 -177.0208 4.7579 -120.2273 117.779 -1.446 59.317 -62.6767 178.0983 177.3011 -4.2001 0.0197 178.5185 -177.4797 1.6124 -0.1421 178.9499 -0.0251 179.6235 -178.5001 1.1485 0.2732 179.9901 -178.8034 0.9135 0.1544 -179.4922 -178.5714 1.782 -0.2827 -179.9984 178.4432 -1.2725 -151.1937 -30.0141 89.372 30.1034 151.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437587 0.000000 1.452386 2.497787 0.000000 3.012568 3.198281 4.310509 0.000000 1.755596 2.585409 2.464188 2.288453 0.000000 4.048890 4.499427 4.843460 2.313322 2.396319 0.000000 1.706809 2.609385 2.592200 3.095096 2.768591 4.643993 0.000000 2.706910 3.069940 3.886113 2.765003 3.479067 4.808819 1.401085 0.000000 2.691194 3.800632 2.902304 4.294901 3.666517 5.555378 1.403497 2.424608 0.000000 4.512883 5.220987 5.182024 4.838690 5.296151 6.573411 2.806319 2.426804 2.425443 0.000000 4.000802 4.425904 5.011690 3.811239 4.716595 5.822148 2.424559 1.395817 2.797543 1.403786 0.000000 3.987863 4.959821 4.289618 5.033316 4.854049 6.451278 2.425215 2.800597 1.391489 1.408813 2.430302 0.000000 6.004237 6.672153 6.629469 6.102776 6.733717 7.825579 4.297804 3.793840 3.790197 1.491536 2.512134 2.513336 0.000000 2.784399 3.231291 3.808353 1.224885 1.412021 1.404973 3.325258 3.489591 4.379202 5.430407 4.620438 5.323456 6.765622 0.000000 5.253838 5.492138 6.212617 2.798003 3.749222 1.479630 5.654028 5.489635 6.638480 7.241585 6.350283 7.366006 8.359258 2.477238 0.000000 2.873921 2.790252 4.256205 2.222607 3.443782 4.478888 2.172522 1.100524 3.424087 3.422441 2.163939 3.901061 4.674699 3.172176 4.983846 0.000000 2.840279 4.083426 2.477215 4.926333 3.777834 5.828881 2.169165 3.418897 1.097263 3.419916 3.894790 2.158166 4.669971 4.755576 7.060401 4.330249 0.000000 4.859263 5.077175 5.984425 4.144536 5.463525 6.263715 3.407969 2.152587 3.886189 2.166773 1.088664 3.420217 2.727659 5.134564 6.558576 2.478844 4.983435 0.000000 4.843546 5.892070 4.889247 6.036925 5.678568 7.283396 3.410630 3.888590 2.152455 2.168179 3.417182 1.087995 2.723028 6.233485 8.238837 4.989055 2.480466 4.321712 0.000000 2.411727 3.309290 2.544834 3.198457 1.027571 2.573260 3.535046 4.414783 4.177162 6.027127 5.599084 5.410159 7.447167 2.116829 4.043264 4.460515 4.035197 6.397854 6.107590 0.000000 6.507954 7.345292 6.960666 6.708982 7.136678 8.204884 4.829759 4.558064 4.060997 2.166009 3.392567 2.692830 1.098926 7.238274 8.791864 5.510242 4.768612 3.720504 2.497045 7.739728 0.000000 6.515004 7.091938 7.303556 6.103244 7.075452 7.866203 4.831019 4.062644 4.559056 2.165662 2.688398 3.399070 1.099259 6.886728 8.207920 4.766681 5.512932 2.492330 3.724212 7.843471 1.766232 0.000000 6.462280 6.996904 7.044238 6.816275 7.407505 8.665207 4.791433 4.287117 4.276609 2.143533 3.039801 3.031476 1.101833 7.519725 9.223910 5.128691 5.109802 3.161194 3.138597 8.145024 1.768574 1.768116 0.000000 4.348886 4.839867 4.884537 3.204755 2.612060 1.013932 5.187445 5.558709 6.008352 7.292988 6.631707 7.010769 8.584054 2.114315 2.125421 5.284492 6.108653 7.154983 7.777207 2.392173 8.903864 8.700678 9.417858 0.000000 5.716469 5.717050 6.684833 3.371359 4.269640 2.153369 6.319256 6.134646 7.409991 8.074192 7.085392 8.214393 9.228963 3.076666 1.102293 5.485723 7.814027 7.245949 9.127845 4.531941 9.728682 9.071322 10.039496 2.518132 0.000000 6.066478 6.459314 6.911153 3.697420 4.472134 2.116893 6.370156 6.247056 7.208470 7.757390 6.984647 7.855988 8.785217 3.304679 1.102867 5.853332 7.585173 7.189681 8.647916 4.610422 9.111529 8.594427 9.720127 2.505465 1.798536 0.000000 5.244032 5.413946 6.373762 2.388207 3.982720 2.136656 5.364860 4.942465 6.391983 6.646794 5.664927 6.966650 7.675359 2.580042 1.109278 4.375401 6.971688 5.730165 7.883436 4.507703 8.176489 7.421977 8.523558 3.021971 1.785198 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3.076333 1.107284 7.881583 9.740305 5.198255 5.189013 3.188460 3.185540 8.365982 1.780544 1.780398 0.000000 4.324203 4.942407 4.903761 3.246455 2.511578 1.019974 5.330093 5.786965 6.080950 7.539245 6.909767 7.154357 8.892161 2.095379 2.153276 5.527293 6.078247 7.494108 7.895017 2.335650 9.189757 9.051505 9.703641 0.000000 5.949237 6.031129 6.956256 3.618579 4.380908 2.132340 6.745183 6.695097 7.765624 8.658722 7.726471 8.657902 9.890020 3.224411 1.105507 6.093306 8.037257 7.981827 9.534461 4.610563 10.339002 9.784321 10.708076 2.545340 0.000000 6.031752 6.516023 6.973896 3.618930 4.336871 2.136631 6.436940 6.410045 7.241353 7.969708 7.224434 7.960718 9.077333 3.214026 1.105876 6.033930 7.531445 7.505606 8.734692 4.584788 9.380713 8.934381 10.006970 2.568864 1.802108 0.000000 5.270895 5.405970 6.528831 2.366277 3.915130 2.082606 5.618892 5.315632 6.675215 7.180649 6.191897 7.376508 8.319206 2.521260 1.101450 4.712756 7.147599 6.339596 8.296097 4.495203 8.815518 8.121523 9.146601 3.003490 1.793258 1.795927 0.000000 0.7868120 0.3213533 0.2643912 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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6274 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.61415723492 -1081.37101730416 0.243139930763 -1082.00483227166 -0.633814967503 -1082.03139437402 -0.026562102359 -1082.19017527716 -0.158780903134 -1082.23027541587 -0.040100138711 -1082.23383258561 -0.003557169744 -1082.23426922594 -0.000436640333 -1082.23434843058 -0.000079204633 -1082.23435051764 -0.000002087065 -1082.23446549723 -0.000114979592 -1082.23446605974 -0.000000562510 -1082.23446582961 0.000000230138 -1082.23446616600 -0.000000336390 -1082.23446618088 -0.000000014878 -1082.23446618152 -0.000000000642 -1082.23446618163 -0.000000000112 -1082.23446618166 -0.000000000031 -1082.23446618165 0.000000000009 -1082.23446618 19 1.079714273826e+03 -4.863585941713e+03 1.541910625677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22944524e-02 1.76145619e+00 1.17656718e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000703940 0.102104617 0.049034528 0.054994368 -0.042600792 -0.180517578 -0.023625397 -0.129396339 0.120485079 -0.022302693 0.028512258 -0.046177317 0.038533585 0.032103182 0.022552847 -0.003342686 0.001672000 -0.014432075 -0.056189891 0.042455183 -0.001583320 0.013406875 0.001596562 -0.018771681 0.006363619 -0.015603679 0.013901428 -0.005167717 0.003653867 0.003140905 0.001174035 -0.001083703 -0.000383652 -0.001525214 0.002570573 -0.001940869 -0.011085813 0.008087186 -0.000285879 0.023172237 -0.020939318 0.042858437 -0.004510728 0.004493585 0.003514046 -0.004265004 -0.002569862 0.004242548 0.001371135 0.000039233 -0.001336257 -0.000492502 0.002935012 -0.002738212 -0.003291353 -0.000585238 0.003358528 -0.006678065 -0.004918523 -0.002800840 -0.001050195 -0.001046544 0.003529810 0.001487344 0.002228502 -0.002292857 -0.003236393 -0.001313144 -0.002060308 0.000653571 -0.005602753 0.005392515 0.002658553 -0.001411308 -0.001335599 0.001434134 0.000943059 0.000352464 0.000810255 -0.006323617 0.004293311 0.180517578 0.034817978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.30869808821 -1082.30872230321 -0.000024214999 -1082.30871768419 0.000004619024 -1082.30872244991 -0.000004765719 -1082.30886296212 -0.000140512211 -1082.30886325948 -0.000000297356 -1082.30886285641 0.000000403068 -1082.30886349199 -0.000000635579 -1082.30886353886 -0.000000046868 -1082.30886353991 -0.000000001060 -1082.30886354017 -0.000000000256 -1082.30886354019 -0.000000000023 -1082.30886354023 -0.000000000033 -1082.30886354 13 1.078039178397e+03 -4.772363356204e+03 1.497656406149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 -88.315347 -18.771697 -18.768169 -18.738585 -14.044994 -14.038384 -10.041461 -9.961563 -9.939899 -9.935317 -9.934390 -9.931158 -9.926488 -9.924408 -9.906906 -7.905319 -5.924908 -5.924183 -5.922312 -0.989151 -0.963665 -0.887937 -0.860691 -0.825640 -0.807558 -0.733737 -0.700067 -0.674452 -0.649146 -0.611671 -0.573757 -0.563322 -0.538438 -0.530719 -0.497242 -0.462427 -0.441169 -0.430328 -0.423714 -0.414101 -0.405316 -0.399355 -0.397469 -0.389071 -0.371573 -0.363693 -0.355787 -0.351113 -0.339126 -0.335317 -0.320783 -0.270115 -0.255749 -0.252292 -0.249565 -0.245939 -0.239932 -0.234800 -0.224015 -0.221231 -0.095206 -0.076909 -0.058248 -0.027172 -0.013067 0.004764 0.025627 0.036195 0.077367 0.083520 0.085729 0.100415 0.101347 0.121411 0.125873 0.138561 0.141953 0.145427 0.151877 0.168048 0.170268 0.172128 0.187847 0.194081 0.209904 0.226165 0.234081 0.246601 0.252178 0.257192 0.268614 0.275329 0.300046 0.310878 0.314977 0.328220 0.333601 0.336048 0.339996 0.354154 0.361200 0.366052 0.373159 0.389256 0.391194 0.403986 0.411579 0.421585 0.439523 0.444836 0.460560 0.479144 0.482379 0.493447 0.513298 0.514176 0.535127 0.545905 0.570358 0.599500 0.604873 0.611581 0.612432 0.642051 0.644015 0.665764 0.705197 0.717868 0.729997 0.752927 0.764768 0.777838 0.793374 0.804666 0.837205 0.863590 0.868829 0.882189 0.885357 0.920596 0.939666 0.946731 0.968749 0.994115 1.001151 1.024486 1.034900 1.037747 1.059143 1.071842 1.077535 1.087405 1.114861 1.176662 1.220796 1.257444 1.272068 1.329813 1.354840 1.415346 1.443015 1.572691 1.688781 5.051170 5.082696 5.129245 7.375891 22.272284 22.333124 22.511975 22.536464 22.554090 22.596066 22.637140 22.684158 22.761952 31.423170 31.475848 41.424532 41.449810 41.547391 191.615805 121.098502 29.118312 29.118746 29.117795 22.045481 22.046944 15.961464 15.953322 15.956772 15.954542 15.958421 15.954354 15.955018 15.954852 15.955962 18.408876 17.471952 17.476468 17.478015 2.496000 2.468021 2.845098 2.215165 2.103969 1.529550 1.700357 1.626112 2.010544 1.576815 2.104091 1.467023 1.735598 1.623503 1.443609 1.483817 1.985524 1.399665 1.519773 1.766111 1.235440 1.435195 1.644455 1.971658 0.934658 1.807494 1.361148 1.197261 1.574383 1.176120 1.519339 1.369556 2.156329 1.997530 1.775780 1.601310 1.784433 2.151653 1.974720 2.334400 1.930586 3.130028 2.208238 1.405411 2.543633 2.500901 2.703738 2.700177 1.516316 1.680896 1.524508 1.116491 1.363953 1.303698 1.483491 1.118801 1.150731 1.243347 1.246482 1.151825 1.161842 1.021688 1.215966 1.219385 1.243997 1.386830 1.353216 1.417492 1.691802 1.311944 1.470361 1.235877 1.439175 1.579892 2.006501 1.889152 1.614969 1.388920 1.804566 1.677928 1.869258 2.789104 1.878483 1.759260 1.993401 2.347023 2.170943 1.641786 1.724314 2.098628 2.342924 2.309685 2.527462 1.691773 2.374951 2.298372 2.591755 2.282805 2.465309 2.436393 2.374937 3.276253 2.775476 2.256247 2.435788 2.147880 2.288631 2.521045 2.388907 2.456886 2.502156 2.569599 2.734875 2.689312 2.787528 2.696286 2.791340 2.892536 2.932993 3.024451 2.932335 2.851985 2.985316 3.146912 2.978715 2.858070 2.916873 2.806481 2.775745 2.586852 2.662973 2.677022 2.910335 2.717592 2.606716 2.742962 2.602624 3.611833 2.880382 4.036835 4.680665 3.024044 4.637164 5.130479 13.851068 13.838863 13.868151 29.745343 57.408444 57.396871 57.411831 57.392728 57.407842 57.402449 57.383783 57.396235 57.383580 80.072999 80.074547 105.855896 105.852898 105.846317 495.400424 1.078039178397D+03 PT2053.300S 2018-03-13T00:06:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N C C C C C C C C C H H H H H H H H H H H H 1.162735 -0.497327 -0.585592 -0.283554 -0.730341 -0.394817 -0.154894 -0.130354 -0.248475 0.485097 -0.409343 -0.377181 -0.817142 0.417972 -0.609121 0.303438 0.283118 0.250714 0.248636 0.348792 0.230882 0.233424 0.244896 0.294089 0.229764 0.228514 0.276068 0.00000 -14.03838 -10.04146 -9.96156 -9.93990 -9.93532 -9.93439 -9.93116 -9.92649 -9.92441 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22736 0.97804 1.00483 1.14725 0.57908 1.79680 1.79677 1.79649 0.20983 0.20918 0.20787 0.69065 0.69581 0.70684 0.49788 0.44300 0.26854 1.13288 0.85886 0.98393 1.01734 1.20407 1.19807 0.85456 0.46954 0.47026 0.29471 1.13286 0.85890 0.97901 1.01431 1.22792 1.02031 1.01753 0.50788 0.39106 0.40086 1.13250 0.85923 0.97002 0.85998 1.17554 1.16799 1.04387 0.39297 0.40652 0.29857 1.15937 0.83096 0.82245 0.81849 1.03150 0.98801 1.02259 0.38804 0.26227 0.34620 1.15911 0.83130 0.82029 0.69114 1.01580 1.02494 1.07876 0.22518 0.22977 0.31269 1.17446 0.81390 0.75276 0.57226 0.79078 0.85429 0.92669 0.02932 0.09865 0.04147 1.17441 0.81402 0.76148 0.53170 0.91663 0.81389 0.87743 0.07771 0.05886 0.15083 1.17439 0.81405 0.75595 0.54357 0.87573 0.85973 0.87813 0.00538 0.19623 0.15584 1.17446 0.81405 0.76331 0.38613 0.87799 0.82083 0.85954 -0.06812 0.01228 -0.09403 1.17439 0.81405 0.75312 0.55812 0.87979 0.85209 0.87890 0.06338 0.23500 0.17238 1.17439 0.81407 0.75273 0.55178 0.89210 0.83580 0.88265 0.16217 0.13089 0.16899 1.17419 0.81433 0.72356 0.73299 0.88568 0.91359 0.93562 0.16513 0.21115 0.24369 1.17452 0.81458 0.79767 0.09520 0.83237 0.82223 0.83079 0.05716 0.07676 0.08425 1.17425 0.81446 0.73275 0.69634 0.93073 0.80826 0.94937 0.18451 0.10559 0.20127 0.50345 0.19032 0.50628 0.20303 0.51417 0.24072 0.51438 0.24173 0.48216 0.17973 0.50941 0.26146 0.50934 0.25915 0.50540 0.25074 0.49669 0.20309 0.51125 0.25857 0.51144 0.26179 0.50290 0.21793 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 1.002745 -0.484204 -0.550634 -0.307213 -0.669880 -0.388979 -0.054569 -0.176942 -0.259004 0.453564 -0.381216 -0.365567 -0.799942 0.414485 -0.597517 0.306231 0.290691 0.245117 0.243893 0.338114 0.229129 0.231504 0.243853 0.300222 0.230175 0.226769 0.279179 0.00000 -1.61334150e-01 1.73398880e+00 1.39384912e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4101 4.4074 3.5428 5.6696 -63.5138 -106.8183 -95.2217 1.6620 10.7154 -2.8565 25.0041 -18.3004 -6.7037 1.6620 10.7154 -2.8565 31.1145 65.2442 -15.8295 -6.3601 43.2885 38.3833 -4.6479 14.7075 -13.8563 5.3391 -3243.9457 -1414.3415 -482.0970 57.5833 32.7962 69.0203 72.7723 -47.0198 26.2621 -785.8804 -657.2258 -320.4167 -2.4654 1.1908 9.6087 0 -1082.3088635 7.518E-9 2.797E-5 18.5899675,-13.6058948,-4.9840727,1.2356883,7.9666491,-2.1237294 C01 [X(C9H12N2O3S1)] -0.1613341 1.7339888 1.3938491 @ 0.000079658 -0.000080201 0.000048640 -0.000007622 0.000022101 0.000041641 0.000006609 0.000065463 -0.000094250 -0.000038063 0.000024646 -0.000041269 0.000024971 -0.000028969 0.000005844 -0.000018921 -0.000002046 -0.000058809 -0.000077509 0.000068029 -0.000023093 -0.000006775 -0.000019272 -0.000005459 0.000012037 0.000001666 0.000024040 -0.000004010 0.000000736 0.000005669 0.000004710 -0.000008552 -0.000002822 0.000007495 0.000006151 -0.000006289 -0.000002542 0.000003895 0.000003276 0.000053523 -0.000030690 0.000066849 -0.000012933 0.000004163 0.000025582 0.000000873 0.000000313 0.000001633 -0.000002268 -0.000004273 -0.000005398 -0.000002112 0.000006391 0.000002271 -0.000000090 0.000000719 0.000003438 -0.000022656 -0.000011362 0.000003216 0.000000035 -0.000003174 0.000002744 0.000002764 0.000004426 0.000007604 0.000002028 0.000007338 -0.000000870 -0.000011789 -0.000018607 0.000009992 0.000005117 -0.000000216 0.000002309 0.000006742 -0.000004126 -0.000000650 0.000000727 -0.000004550 -0.000015840 216.1728999999999 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000273768 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3676.inp" -scrdir="/scratch/" chk=000273768-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 000273768 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000058 0.136007 0.033180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3588995162 182 420 182 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615319 0.000000 1.628186 2.822386 0.000000 3.117460 3.296881 4.577705 0.000000 1.849444 2.850201 2.664051 2.340169 0.000000 4.078092 4.565755 4.974937 2.345885 2.349655 0.000000 1.881482 2.871733 2.859821 3.349660 2.959117 4.882034 0.000000 2.840415 3.232100 4.139102 3.086564 3.681977 5.119492 1.402850 0.000000 2.808373 4.044162 3.062163 4.551006 3.779810 5.776479 1.403495 2.480007 0.000000 4.671897 5.439245 5.401158 5.217945 5.489788 6.969399 2.791624 2.470607 2.467172 0.000000 4.143574 4.597502 5.248413 4.190372 4.922294 6.214964 2.400915 1.411770 2.835833 1.420818 0.000000 4.124272 5.194975 4.463071 5.347534 4.995868 6.759074 2.404877 2.841639 1.412018 1.420367 2.445553 0.000000 6.188562 6.903111 6.863170 6.525664 6.957291 8.293270 4.308920 3.858107 3.855857 1.517518 2.552738 2.552252 0.000000 2.855289 3.366643 4.010281 1.267132 1.409350 1.389497 3.560893 3.777824 4.582048 5.758923 4.953312 5.583105 7.140387 0.000000 5.334243 5.620798 6.381464 2.864930 3.726316 1.467977 5.914457 5.860368 6.871144 7.684880 6.816756 7.691126 8.885790 2.489455 0.000000 2.960297 2.876627 4.487425 2.512707 3.632364 4.759767 2.174480 1.092835 3.460062 3.470763 2.197952 3.933963 4.749154 3.435773 5.360470 0.000000 2.902010 4.304051 2.548598 5.105231 3.819674 5.955298 2.174694 3.460435 1.094656 3.469546 3.930043 2.199071 4.749255 4.874632 7.185161 4.345768 0.000000 5.006170 5.224988 6.235062 4.541015 5.688081 6.702021 3.396662 2.166432 3.931573 2.180853 1.095752 3.439549 2.756952 5.493432 7.101307 2.525301 5.025761 0.000000 4.977046 6.138234 5.030402 6.345858 5.802846 7.584078 3.401369 3.937577 2.169108 2.181227 3.440199 1.095938 2.757329 6.481355 8.546721 5.029862 2.529077 4.347432 0.000000 2.408611 3.463087 2.592016 3.282559 1.026930 2.600512 3.702205 4.605831 4.279350 6.234843 5.811419 5.560671 7.695137 2.165747 4.067201 4.629548 4.059639 6.635261 6.243537 0.000000 6.683612 7.587097 7.172138 7.116543 7.336450 8.669439 4.833021 4.619688 4.110439 2.180860 3.428897 2.717534 1.103733 7.597662 9.294978 5.579207 4.838761 3.752037 2.514137 7.978473 0.000000 6.691352 7.298671 7.549863 6.524511 7.299323 8.366121 4.830585 4.109376 4.616139 2.180007 2.716468 3.428009 1.103632 7.270865 8.781741 4.830745 5.582115 2.510364 3.753637 8.107409 1.787816 0.000000 6.633146 7.203216 7.249888 7.233008 7.627442 9.104652 4.800196 4.344972 4.342102 2.171773 3.077080 3.076333 1.107284 7.881584 9.740304 5.198254 5.189013 3.188459 3.185540 8.365981 1.780545 1.780398 0.000000 4.324204 4.942407 4.903761 3.246456 2.511578 1.019975 5.330093 5.786965 6.080950 7.539245 6.909767 7.154357 8.892161 2.095379 2.153276 5.527294 6.078248 7.494108 7.895017 2.335650 9.189757 9.051505 9.703641 0.000000 5.949237 6.031129 6.956256 3.618580 4.380908 2.132340 6.745183 6.695097 7.765624 8.658723 7.726470 8.657902 9.890020 3.224410 1.105507 6.093306 8.037258 7.981827 9.534461 4.610563 10.339002 9.784320 10.708076 2.545340 0.000000 6.031752 6.516023 6.973896 3.618931 4.336871 2.136632 6.436941 6.410045 7.241353 7.969709 7.224434 7.960718 9.077334 3.214026 1.105876 6.033930 7.531446 7.505606 8.734693 4.584789 9.380713 8.934380 10.006970 2.568864 1.802108 0.000000 5.270895 5.405970 6.528831 2.366278 3.915130 2.082606 5.618893 5.315632 6.675215 7.180649 6.191897 7.376509 8.319206 2.521260 1.101450 4.712756 7.147600 6.339596 8.296097 4.495204 8.815518 8.121523 9.146600 3.003490 1.793258 1.795928 0.000000 C9H12N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:13,15,11,12,8,9,10,7,14,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;;s8s10;s9s10;s10;s4s5s6;s6;s8;s9;s11;s12;s5;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7868120 0.3213533 0.2643912 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= 7021 NPrTT= 35330 LenC2= 6274 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.63232783929 -1080.84875994195 0.783567897343 -1081.80812118405 -0.959361242098 -1081.79754384596 0.010577338091 -1082.14202355155 -0.344479705589 -1082.26035706918 -0.118333517632 -1082.29883898305 -0.038481913868 -1082.30651507734 -0.007676094297 -1082.30847823489 -0.001963157548 -1082.30869335858 -0.000215123689 -1082.30870124613 -0.000007887550 -1082.30881304960 -0.000111803465 -1082.30881267977 0.000000369824 -1082.30881333971 -0.000000659941 -1082.30881344294 -0.000000103226 -1082.30881356553 -0.000000122594 -1082.30881357668 -0.000000011150 -1082.30881357776 -0.000000001074 -1082.30881357782 -0.000000000062 -1082.30881357784 -0.000000000023 -1082.30881357786 -0.000000000012 -1082.30881358 21 1.078039573948e+03 -4.772364137314e+03 1.497656850272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 3.04D+02 5.95D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.79D+02 2.77D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 5.18D-01 1.63D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 3.06D-04 1.72D-03. 62 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 3.94D-08 3.20D-05. 9 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 5.25D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.19D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.290 10.282 137.166 3.664 -15.921 116.731 300.046 28.695 270.161 16.225 -66.615 291.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.600S 2018-03-13T00:11:50.000+01:00 -88.31534 -18.77168 -18.76816 -18.73858 -14.04499 -14.03838 -10.04145 -9.96157 -9.93989 -9.93532 -9.93439 -9.93115 -9.92648 -9.92440 -9.90690 -7.90531 -5.92490 -5.92418 -5.92230 -0.98914 -0.96366 -0.88793 -0.86069 -0.82564 -0.80753 -0.73374 -0.70008 -0.67444 -0.64914 -0.61167 -0.57376 -0.56332 -0.53843 -0.53071 -0.49722 -0.46242 -0.44117 -0.43032 -0.42371 -0.41410 -0.40532 -0.39936 -0.39747 -0.38907 -0.37157 -0.36369 -0.35579 -0.35111 -0.33913 -0.33532 -0.32078 -0.27011 -0.25575 -0.25229 -0.24956 -0.24594 -0.23993 -0.23479 -0.22401 -0.22123 -0.09520 -0.07691 -0.05825 -0.02717 -0.01306 0.00476 0.02563 0.03620 0.07737 0.08352 0.08574 0.10042 0.10135 0.12142 0.12587 0.13856 0.14195 0.14544 0.15188 0.16805 0.17029 0.17214 0.18785 0.19408 0.20990 0.22619 0.23408 0.24662 0.25219 0.25721 0.26862 0.27534 0.30004 0.31089 0.31500 0.32825 0.33363 0.33607 0.34002 0.35417 0.36120 0.36605 0.37320 0.38933 0.39119 0.40400 0.41163 0.42165 0.43951 0.44484 0.46057 0.47917 0.48239 0.49345 0.51330 0.51418 0.53515 0.54592 0.57035 0.59950 0.60488 0.61159 0.61243 0.64201 0.64399 0.66578 0.70518 0.71789 0.72999 0.75293 0.76478 0.77784 0.79337 0.80466 0.83720 0.86359 0.86883 0.88219 0.88536 0.92061 0.93966 0.94674 0.96876 0.99410 1.00115 1.02444 1.03490 1.03775 1.05915 1.07183 1.07753 1.08741 1.11485 1.17665 1.22079 1.25743 1.27208 1.32982 1.35485 1.41534 1.44304 1.57269 1.68882 5.05118 5.08270 5.12928 7.37591 22.27229 22.33314 22.51198 22.53646 22.55410 22.59607 22.63715 22.68417 22.76196 31.42318 31.47586 41.42454 41.44982 41.54740 191.61581 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 1.002715 -0.484208 -0.550596 -0.307303 -0.669870 -0.389045 -0.054447 -0.177107 -0.259171 0.453631 -0.381116 -0.365510 -0.799916 0.414710 -0.597496 0.306238 0.290669 0.245113 0.243873 0.338117 0.229104 0.231482 0.243833 0.300213 0.230173 0.226775 0.279139 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 S O O O N N C C C C C C C C C 1.002715 -0.484208 -0.550596 -0.307303 -0.331753 -0.088832 -0.054447 0.129131 0.031498 0.453631 -0.136003 -0.121636 -0.095497 0.414710 0.138591 0.00000 -1.27831814e-01 -1.55685740e+00 -1.59249529e+00 1.91290435e+02 1.02824010e+01 1.37165638e+02 3.66400587e+00 -1.59213582e+01 1.16730744e+02 -30.0884 -10.7402 -0.0007 0.0010 0.0015 5.7674 8.5743 27.2609 46.9351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.9899 27.0749 46.8888 74.4554 85.1394 103.2371 114.3870 135.8696 148.9282 169.1757 227.2584 232.5876 250.3432 284.7034 312.5299 323.6547 339.7293 382.3172 406.8278 410.5282 445.2057 509.3864 521.7180 581.8961 620.1540 669.9413 696.0947 705.1126 715.6191 775.7749 814.0087 823.3264 842.8543 922.4363 954.9271 959.2857 980.3544 989.5709 991.1295 1048.9379 1049.8293 1090.2398 1122.9966 1123.3719 1135.3144 1183.5500 1189.8235 1217.1718 1301.2210 1330.0952 1381.9815 1391.7779 1398.8653 1421.8092 1458.3860 1470.7052 1472.9910 1473.6424 1486.6342 1514.1812 1592.6895 1595.1285 1622.1544 2979.7338 2980.3942 3059.8936 3063.1543 3092.3190 3113.3049 3136.8131 3142.2817 3164.7066 3186.1298 3495.7262 3567.0895 1.0139 4.2133 4.0518 3.6411 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