Gaussian 09 GINC-KIMIK2076 CBGUSER 000238435 EM64L-G09RevD.01 11-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 222.19889999999992 0 1 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29447.inp" -scrdir="/scratch/" chk=000238435.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 5 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 9 14 6 7 15 16 6 7 17 18 8 9 11 12 10 13 19 15 20 16 21 14 22 23 24 25 1.7299 1.7226 1.2044 1.2132 1.3585 1.3575 1.5215 1.5134 1.1152 1.1115 1.5022 1.4633 1.3997 1.3967 1.3733 1.4345 1.0822 1.4048 1.0875 1.4058 1.0958 1.37 1.0822 1.079 1.0965 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 6 6 6 7 7 17 2 2 5 3 3 5 6 6 11 1 1 7 9 9 13 8 8 15 8 8 16 10 10 14 1 1 13 4 4 11 4 4 12 1 4 5 5 5 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 14 14 14 15 15 15 16 16 16 14 16 7 17 18 17 18 18 5 8 8 5 9 9 11 12 12 7 10 10 13 19 19 15 20 20 16 21 21 14 22 22 13 23 23 11 24 24 12 25 25 93.0099 118.1068 113.8769 108.336 110.051 109.2316 109.4124 105.5946 121.4947 123.0261 115.4016 122.851 121.0832 116.0647 119.5573 120.5372 119.8978 117.4902 110.4524 132.0574 112.7847 125.1433 122.072 118.1625 121.2474 120.584 118.226 120.8032 120.9708 113.1337 122.1353 124.731 110.6193 121.8492 127.5315 122.8098 116.0192 121.1708 122.7951 116.1204 121.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 16 16 15 15 7 7 17 17 18 18 6 6 17 17 18 18 2 2 5 5 3 3 5 5 6 6 12 12 6 6 11 11 1 1 7 7 9 9 19 19 8 8 20 20 8 8 21 21 10 10 22 22 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 14 14 15 15 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 7 10 13 23 11 24 12 25 2 8 2 8 2 8 3 9 3 9 3 9 11 12 11 12 1 10 1 10 15 20 15 20 16 21 16 21 13 19 13 19 14 22 14 22 4 24 4 24 4 25 4 25 1 23 1 23 -179.9463 0.0755 -0.0502 -179.9971 -0.1878 179.6187 0.4238 -179.6072 -102.3721 80.7385 19.376 -157.5134 134.3649 -42.5245 -6.676 173.6976 -127.927 52.4466 116.934 -62.6924 -74.2025 104.7907 102.634 -78.3728 0.996 -179.0315 -179.3704 0.602 179.4125 0.3028 0.4128 -178.697 -179.1861 0.8385 -0.1964 179.8283 -0.0809 179.9142 179.9451 -0.0597 0.0451 179.9989 -179.9502 0.0036 -0.2253 179.9779 178.8906 -0.9061 -0.2348 179.7976 179.7405 -0.2271 0.0128 179.956 -179.9396 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6213 LenP2D= 20556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.52D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00413 0.01065 0.01410 0.01763 0.01804 0.01954 0.02027 0.02054 0.02071 0.02113 0.02140 0.02175 0.02236 0.02262 0.02331 0.02599 0.03417 0.03976 0.04534 0.05858 0.05959 0.08173 0.13075 0.14363 0.15448 0.15817 0.15927 0.16005 0.16049 0.16109 0.17966 0.19660 0.21946 0.22123 0.22378 0.22839 0.23943 0.24021 0.25048 0.25599 0.26631 0.26936 0.30086 0.31672 0.31700 0.32337 0.32458 0.33409 0.33999 0.34064 0.34701 0.35053 0.35517 0.35744 0.36128 0.36552 0.39766 0.40279 0.41380 0.43967 0.44864 0.45973 0.48677 0.51005 0.52044 0.52612 0.84493 0.91946 RFO step: Lambda=-7.45886236D-07. 1 2 3 0.00229489 0.00000222 0.00000000 0.00000130 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.43169 3.36743 2.39174 2.39792 2.58879 2.58198 2.90582 2.93039 2.08205 2.08236 2.83876 2.76339 2.68445 2.68305 2.64685 2.70745 2.06603 2.66325 2.06750 2.67205 2.06838 2.63116 2.06368 2.05842 2.06993 2.06996 1.56424 2.04328 1.97556 1.87030 1.93399 1.91715 1.85931 1.90729 2.09418 2.11159 2.07741 2.09718 2.13988 2.04612 2.07326 2.14582 2.06405 2.07701 1.93836 2.26767 1.98134 2.14126 2.16001 2.07651 2.08597 2.12070 2.06885 2.12340 2.09052 1.97231 2.16006 2.15081 1.96850 2.07701 2.23768 2.15381 2.01846 2.11091 2.15976 2.01942 2.10400 3.12906 0.00439 -0.00594 3.13574 -0.00373 3.13823 0.01282 -3.12966 -1.75679 1.38499 0.35947 -2.78194 2.43896 -0.70244 -1.81210 1.33388 2.38146 -0.75575 0.31766 -2.81955 -0.12742 3.00214 3.01398 -0.13964 -0.04793 3.07307 3.08916 -0.07303 -3.14134 -0.00128 0.01171 -3.13141 -3.13307 -0.02218 -0.00344 3.10745 -0.00193 3.10469 -3.12422 -0.01760 -0.00261 3.13639 -3.10880 0.03021 -0.00844 3.13277 3.13471 -0.00726 -0.00930 3.13322 -3.12078 0.02174 0.00606 -3.13564 -3.13296 0.00853 -0.00005 0.00004 -0.00029 0.00044 -0.00006 0.00002 0.00008 -0.00016 0.00001 -0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00013 -0.00007 -0.00003 -0.00007 0.00001 0.00003 -0.00001 -0.00005 0.00006 0.00015 -0.00008 -0.00007 -0.00005 0.00009 -0.00005 0.00003 0.00003 -0.00006 -0.00001 -0.00007 0.00008 0.00005 -0.00001 -0.00003 0.00000 0.00007 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00004 -0.00010 0.00012 0.00001 -0.00003 0.00036 -0.00023 -0.00001 -0.00006 -0.00007 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00011 -0.00043 0.00001 0.00032 0.00020 0.00002 -0.00003 0.00000 0.00003 0.00011 -0.00021 0.00010 -0.00008 0.00008 0.00001 -0.00006 0.00005 0.00002 -0.00002 0.00006 -0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00066 0.00043 0.00031 0.00017 0.00001 -0.00031 -0.00011 0.00137 0.00122 0.00140 0.00125 0.00117 0.00102 -0.00049 -0.00036 -0.00009 0.00004 -0.00040 -0.00026 0.00044 0.00104 0.00059 0.00119 0.00001 0.00082 -0.00012 0.00068 0.00039 0.00045 -0.00018 -0.00011 -0.00054 -0.00063 0.00005 -0.00004 0.00075 0.00041 0.00000 -0.00034 -0.00044 -0.00039 -0.00010 -0.00005 0.00007 0.00023 0.00000 0.00017 0.00020 0.00000 0.00029 0.00009 -0.00009 0.00004 -0.00014 0.00000 -0.00016 0.00010 -0.00033 0.00046 -0.00010 0.00004 0.00029 -0.00072 0.00012 0.00003 0.00011 -0.00005 0.00001 0.00000 -0.00006 0.00016 0.00009 0.00005 0.00003 0.00000 0.00009 0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00014 -0.00003 0.00042 -0.00045 -0.00010 -0.00053 0.00047 0.00017 0.00005 0.00014 -0.00018 0.00037 -0.00022 -0.00015 0.00009 0.00005 -0.00015 0.00028 -0.00003 -0.00025 0.00000 -0.00046 0.00049 0.00011 0.00001 -0.00012 0.00008 0.00030 -0.00037 0.00006 0.00002 -0.00008 -0.00017 -0.00001 0.00018 -0.00001 0.00008 -0.00007 0.00001 -0.00001 0.00000 0.00046 0.00058 0.00004 -0.00063 -0.00006 0.00029 -0.00031 0.00069 0.00037 0.00001 -0.00034 -0.00069 -0.00046 -0.00081 0.00051 0.00027 0.00117 0.00093 0.00098 0.00074 0.00115 0.00026 0.00151 0.00061 -0.00089 -0.00104 -0.00065 -0.00079 -0.00051 -0.00050 0.00034 0.00035 0.00021 0.00060 -0.00068 -0.00029 -0.00107 -0.00036 -0.00094 -0.00023 0.00113 0.00101 0.00043 0.00031 0.00004 -0.00034 0.00002 -0.00035 0.00069 -0.00036 0.00030 -0.00075 -0.00066 0.00009 -0.00053 0.00022 -0.00020 0.00006 -0.00044 0.00058 -0.00009 0.00001 0.00065 -0.00096 0.00011 -0.00003 0.00004 -0.00006 0.00004 -0.00003 -0.00008 0.00013 0.00007 0.00003 0.00003 0.00002 0.00011 0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00009 -0.00002 0.00031 -0.00088 -0.00008 -0.00021 0.00068 0.00019 0.00002 0.00014 -0.00015 0.00048 -0.00043 -0.00005 0.00001 0.00013 -0.00014 0.00022 0.00003 -0.00023 -0.00002 -0.00040 0.00043 0.00011 -0.00003 -0.00009 0.00006 0.00027 -0.00033 0.00003 0.00001 -0.00004 -0.00012 -0.00004 0.00017 -0.00003 0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00046 -0.00008 0.00047 -0.00032 0.00011 0.00031 -0.00062 0.00058 0.00173 0.00123 0.00106 0.00056 0.00071 0.00021 0.00002 -0.00009 0.00108 0.00098 0.00058 0.00047 0.00160 0.00129 0.00210 0.00180 -0.00088 -0.00022 -0.00077 -0.00011 -0.00012 -0.00004 0.00017 0.00024 -0.00032 -0.00002 -0.00062 -0.00033 -0.00032 0.00005 -0.00094 -0.00057 0.00069 0.00061 0.00033 0.00026 0.00010 -0.00010 0.00002 -0.00018 0.00089 -0.00036 0.00058 -0.00067 -0.00075 0.00014 -0.00067 0.00021 3.43148 3.36749 2.39131 2.39849 2.58870 2.58200 2.90647 2.92943 2.08216 2.08232 2.83880 2.76333 2.68449 2.68302 2.64676 2.70758 2.06609 2.66329 2.06753 2.67207 2.06849 2.63119 2.06366 2.05846 2.06993 2.06994 1.56434 2.04326 1.97587 1.86942 1.93391 1.91694 1.85998 1.90748 2.09420 2.11173 2.07726 2.09765 2.13945 2.04607 2.07327 2.14595 2.06391 2.07722 1.93839 2.26743 1.98132 2.14087 2.16044 2.07663 2.08594 2.12061 2.06892 2.12368 2.09020 1.97234 2.16007 2.15077 1.96837 2.07696 2.23785 2.15378 2.01851 2.11090 2.15978 2.01941 2.10399 3.12952 0.00431 -0.00547 3.13542 -0.00362 3.13853 0.01220 -3.12908 -1.75506 1.38622 0.36052 -2.78138 2.43967 -0.70224 -1.81208 1.33379 2.38254 -0.75477 0.31824 -2.81908 -0.12582 3.00344 3.01608 -0.13784 -0.04881 3.07285 3.08839 -0.07314 -3.14146 -0.00133 0.01188 -3.13117 -3.13339 -0.02220 -0.00406 3.10712 -0.00225 3.10474 -3.12516 -0.01817 -0.00192 3.13700 -3.10847 0.03046 -0.00834 3.13266 3.13474 -0.00744 -0.00842 3.13285 -3.12020 0.02107 0.00531 -3.13550 -3.13363 0.00874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000062 0.008663 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.079699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 5 5 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 9 14 6 7 15 16 6 7 17 18 8 9 11 12 10 13 19 15 20 16 21 14 22 23 24 25 1.816 1.782 1.2657 1.2689 1.3699 1.3663 1.5377 1.5507 1.1018 1.1019 1.5022 1.4623 1.4206 1.4198 1.4007 1.4327 1.0933 1.4093 1.0941 1.414 1.0945 1.3923 1.0921 1.0893 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 9 15 6 6 6 7 7 17 2 2 5 3 3 5 6 6 11 1 1 7 9 9 13 8 8 15 8 8 16 10 10 14 1 1 13 4 4 11 4 4 12 1 4 5 5 5 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 14 14 14 15 15 15 16 16 16 14 16 7 17 18 17 18 18 5 8 8 5 9 9 11 12 12 7 10 10 13 19 19 15 20 20 16 21 21 14 22 22 13 23 23 11 24 24 12 25 25 89.6245 117.0713 113.1911 107.1604 110.8096 109.8447 106.5304 109.2797 119.9879 120.9854 119.0267 120.1593 122.6062 117.234 118.789 122.9462 118.2613 119.0038 111.0598 129.9277 113.5227 122.6853 123.7594 118.9755 119.5172 121.5073 118.5366 121.6621 119.7781 113.0051 123.7622 123.2325 112.7867 119.0037 128.2096 123.4042 115.6494 120.9464 123.7452 115.7045 120.5503 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 9 9 16 16 15 15 7 7 17 17 18 18 6 6 17 17 18 18 2 2 5 5 3 3 5 5 6 6 12 12 6 6 11 11 1 1 7 7 9 9 19 19 8 8 20 20 8 8 21 21 10 10 22 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 14 14 15 15 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 7 10 13 23 11 24 12 25 2 8 2 8 2 8 3 9 3 9 3 9 11 12 11 12 1 10 1 10 15 20 15 20 16 21 16 21 13 19 13 19 14 22 14 22 4 24 4 24 4 25 4 25 1 23 1 179.2821 0.2517 -0.3405 179.6648 -0.2138 179.8071 0.7344 -179.3163 -100.6568 79.354 20.5959 -159.3932 139.7421 -40.2471 -103.8257 76.4257 136.4474 -43.3013 18.2005 -161.5482 -7.3006 172.0101 172.6884 -8.0008 -2.7461 176.0739 176.9959 -4.1841 -179.9855 -0.0734 0.6712 -179.4167 -179.5114 -1.2707 -0.1972 178.0435 -0.1104 177.8857 -179.0045 -1.0084 -0.1497 179.702 -178.1211 1.7306 -0.4838 179.4943 179.6059 -0.416 -0.5329 179.5202 -178.8077 1.2454 0.3472 -179.6588 -179.5054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.973108 0.000000 2.930500 3.539101 0.000000 7.758258 5.056401 5.309028 0.000000 4.116042 2.383273 2.398780 5.153878 0.000000 5.271816 1.204392 2.815484 4.305236 1.521457 0.000000 2.733317 3.348772 1.213191 5.597999 1.513397 2.543469 0.000000 5.895335 2.383150 3.274240 2.803103 2.555844 1.502222 3.297237 0.000000 1.729942 4.614816 2.333716 6.807940 2.525426 3.870922 1.463317 4.649996 0.000000 2.557104 5.265982 3.646248 7.617720 3.067108 4.572840 2.592177 5.436098 1.373258 0.000000 7.086818 3.154352 4.625736 2.426425 3.492712 2.508018 4.496048 1.399668 5.732029 6.312417 0.000000 5.660481 3.363654 2.963161 2.426221 3.297741 2.517846 3.430539 1.396693 4.772183 5.789921 2.420472 0.000000 2.550797 6.639653 4.642658 8.828057 4.476831 5.965744 3.777039 6.783756 2.338689 1.434512 7.684447 6.999283 0.000000 1.722602 7.061404 4.461311 9.007914 4.995464 6.374071 3.916574 7.099274 2.504597 2.340748 8.148739 7.058274 1.370039 0.000000 7.905393 4.453857 5.458424 1.358542 4.700506 3.786718 5.494622 2.405988 6.702933 7.339410 1.404850 2.759061 8.643856 9.019778 0.000000 6.711017 4.598711 4.203355 1.357522 4.565168 3.793825 4.699603 2.405069 5.938219 6.915744 2.759366 1.405820 8.067901 8.090297 2.329424 0.000000 4.389713 2.526191 3.148427 6.144631 1.115239 2.150854 2.155460 3.456945 2.741986 2.924737 4.245985 4.331836 4.317176 5.012284 5.554887 5.620265 0.000000 4.446757 3.170799 3.092207 4.939807 1.111467 2.170199 2.154962 2.707400 2.818151 3.057395 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41.50576 41.53531 191.70089 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 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7.270653 5.829667 4.697315 2.089251 5.103473 4.744865 5.242236 3.437465 6.442948 7.376079 3.862701 2.184891 8.528334 8.599044 3.308400 1.095374 6.166584 4.661542 7.382629 4.956363 2.514449 9.409565 9.492308 4.174142 0.000000 1.0169575 0.2490763 0.2265086 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= 181 181 181 181 182 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6275 LenP2D= 20775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.51D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.60534761834 -1064.56951952037 0.035828097977 -1064.85773455841 -0.288215038046 -1064.89897072242 -0.041236164007 -1064.93392949561 -0.034958773187 -1064.93934175868 -0.005412263075 -1064.93980956883 -0.000467810147 -1064.93985618493 -0.000046616095 -1064.93986803926 -0.000011854337 -1064.94016160141 -0.000293562150 -1064.94016165870 -0.000000057289 -1064.94016214886 -0.000000490161 -1064.94016241797 -0.000000269104 -1064.94016243905 -0.000000021086 -1064.94016244028 -0.000000001226 -1064.94016244046 -0.000000000186 -1064.94016244053 -0.000000000069 -1064.94016244050 0.000000000036 -1064.94016244 18 1.061792586333e+03 -4.670115294004e+03 1.458699177708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04911676e+00 -1.44503070e+00 4.69409565e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001962308 0.049434384 -0.032691766 -0.013671528 0.033634564 0.070321026 -0.031007359 0.066829541 -0.030010701 -0.009822046 -0.002584830 -0.008142438 0.006761690 -0.017277983 0.013756320 0.011849561 -0.031241072 -0.060388303 0.029855620 -0.055910072 0.023928407 0.006371017 0.003039921 0.007792028 -0.015902896 -0.003964163 0.009590953 0.014845686 -0.017168354 0.005657064 -0.006626346 -0.005764990 0.002179300 0.002272355 0.011527795 -0.012445663 -0.003881429 -0.020689459 0.015410797 0.013900720 -0.004314577 -0.002896411 -0.003663648 -0.003484950 -0.000377519 -0.000621226 0.002236038 -0.002912497 -0.002390522 0.002968106 -0.003644095 -0.000651794 0.002902989 -0.001611305 -0.003752718 -0.004297343 0.004529515 -0.000102420 -0.003056375 0.004207390 -0.001891012 -0.001872395 0.000412457 0.005816475 -0.004030490 0.000268992 0.004001386 0.003250599 -0.003820233 0.000294548 0.000231828 0.000022706 -0.000021808 -0.000398712 0.000863978 0.070321026 0.019567459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.97063801815 -1064.97082365577 -0.000185637624 -1064.97082004096 0.000003614808 -1064.97082492585 -0.000004884892 -1064.97085656119 -0.000031635333 -1064.97085498847 0.000001572720 -1064.97085698541 -0.000001996942 -1064.97085695159 0.000000033816 -1064.97085702905 -0.000000077460 -1064.97085703423 -0.000000005173 -1064.97085703432 -0.000000000091 -1064.97085703436 -0.000000000043 -1064.97085703438 -0.000000000024 -1064.97085703436 0.000000000027 -1064.97085703435 0.000000000003 -1064.97085703434 0.000000000011 -1064.97085703 16 1.060763558758e+03 -4.664898584173e+03 1.456812286611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 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 -88.140963 -18.781996 -18.773992 -14.015877 -10.018997 -10.017545 -9.959447 -9.957952 -9.950701 -9.950613 -9.950216 -9.940584 -9.936403 -9.934185 -9.933741 -9.932946 -7.742089 -5.763795 -5.758987 -5.754092 -0.977383 -0.968801 -0.878899 -0.830516 -0.763442 -0.729534 -0.708239 -0.697552 -0.686391 -0.613822 -0.589659 -0.579860 -0.530353 -0.525388 -0.495644 -0.484628 -0.458566 -0.451670 -0.433290 -0.420166 -0.414481 -0.403340 -0.397626 -0.386670 -0.381391 -0.377459 -0.371233 -0.362490 -0.354933 -0.345191 -0.338613 -0.329485 -0.326521 -0.273992 -0.256306 -0.251620 -0.238974 -0.237132 -0.223107 -0.215036 -0.131501 -0.113935 -0.064759 -0.040470 -0.033366 -0.015258 0.017382 0.032542 0.075454 0.089029 0.097513 0.104160 0.111313 0.119758 0.129833 0.131557 0.138171 0.141823 0.151109 0.155102 0.169171 0.188404 0.194986 0.212105 0.221938 0.230643 0.242057 0.249065 0.253805 0.265397 0.270006 0.272514 0.276206 0.285061 0.297996 0.303182 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-0.24675 0.74952 -0.38313 0.21580 -0.01123 -0.53960 1.49085 -0.77833 -0.09943 0.11393 0.00511 0.49113 1.32100 0.45227 -0.26248 -0.13460 1.55573 1.24138 0.26893 0.03358 -0.16086 -0.43680 0.61425 -1.01333 1.21371 1.36748 0.42133 0.34498 -0.19982 -0.67820 0.24841 -0.47736 0.28646 0.18505 -0.89136 -1.06847 0.94696 -0.02074 0.16981 0.64397 0.70605 -1.26690 0.81084 0.12452 0.73449 -1.00799 -1.02379 -0.08613 -0.65242 -0.45308 2.15810 0.55811 0.64470 -2.13460 0.72657 1.11570 2.32067 0.27233 0.55123 0.01076 -0.00926 -0.01826 -0.00933 -0.07121 0.03188 0.00281 0.03637 -0.05997 0.03276 -0.07805 0.05499 -0.06072 -0.04441 -0.00783 0.02072 -0.13800 0.02181 0.02245 -0.00204 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74109 1.22727 0.97868 1.00652 1.10363 0.85109 1.79494 1.80027 1.79935 0.21091 0.21018 0.20982 0.66004 0.72727 0.72278 0.44941 0.62691 0.53900 1.13255 0.85913 0.97687 0.87035 1.23058 1.03919 1.09161 0.40999 0.36862 0.23555 1.13255 0.85913 0.97695 0.86972 1.20445 1.12226 1.03382 0.40909 0.37140 0.24048 1.15984 0.83028 0.89827 0.74614 1.09230 0.87212 0.93520 0.27094 0.28188 -0.09387 1.17422 0.81408 0.72474 0.72341 0.90230 0.88480 0.91753 0.20937 0.15925 0.15172 1.17466 0.81377 0.79339 0.37077 0.86410 0.72151 0.86184 0.05638 0.14231 0.03368 1.17462 0.81384 0.78980 0.32411 0.84334 0.79492 0.82706 -0.00638 0.05337 0.08308 1.17440 0.81390 0.75846 0.44705 0.87226 0.79570 0.92839 -0.03959 0.15658 -0.22426 1.17441 0.81389 0.73954 0.70608 0.86689 0.82779 0.89372 0.06489 0.15589 0.03096 1.17442 0.81401 0.75808 0.56597 0.86821 0.84413 0.88916 0.08395 0.18952 0.06432 1.17439 0.81400 0.75622 0.55342 0.88357 0.77059 0.95557 0.03183 0.17382 0.17178 1.17439 0.81394 0.75494 0.58700 0.89812 0.77521 0.93951 0.07353 0.17939 0.10239 1.17440 0.81418 0.75823 0.46890 0.87056 0.83060 0.91188 0.09713 0.10411 0.11636 1.17447 0.81413 0.76273 0.64680 0.88300 0.86893 0.83186 0.21446 0.23456 0.07860 1.17444 0.81417 0.76861 0.50431 0.90518 0.78156 0.89317 0.18166 0.20842 0.10566 1.17443 0.81412 0.76789 0.51327 0.86816 0.78178 0.92985 0.16327 0.20941 0.13188 0.50609 0.22562 0.50552 0.22737 0.50555 0.19474 0.50806 0.21952 0.50819 0.20784 0.50981 0.23444 0.50638 0.22018 0.51546 0.23614 0.51516 0.23634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N C C C C C C C C C C C C H H H H H H H H H 0.340838 -0.214433 -0.219848 0.006921 -0.661421 0.167574 0.302232 0.317118 -0.274056 -0.251768 -0.285191 -0.298416 -0.146350 -0.509544 -0.337183 -0.354062 0.268293 0.267114 0.299707 0.272412 0.283970 0.255752 0.273443 0.248392 0.248507 0.00000 1.21374429e+00 -4.31346739e-01 6.00791369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0850 -1.0964 1.5271 3.6127 -94.1117 -97.8672 -103.4077 6.6424 3.3175 3.2714 4.3505 0.5950 -4.9455 6.6424 3.3175 3.2714 80.4177 43.3035 67.4849 -6.0963 29.2979 55.2613 -45.3186 23.6511 8.3259 -5.4767 -5074.5600 -569.8049 -974.6027 142.9786 134.8445 -103.3816 83.0932 187.9699 78.5186 -933.1969 -872.1345 -263.6293 21.3565 44.3982 -56.3547 0 -1064.970857 2.274E-9 1.164E-4 3.2344923,0.4423445,-3.6768368,4.9384876,2.4665042,2.4321962 C01 [X(C12H9N1O2S1)] 1.2137443 -0.4313467 0.6007914 @ -0.000031397 -0.000076398 -0.000027370 -0.000096856 0.000059441 -0.000268781 -0.000058457 0.000220350 -0.000384394 0.000006160 0.000027851 0.000065594 0.000084295 0.000191938 -0.000209557 0.000074817 -0.000114197 0.000390540 0.000048988 -0.000408134 0.000470722 0.000001501 -0.000030788 -0.000020229 -0.000011417 0.000059976 -0.000022545 0.000032749 -0.000004877 0.000008471 0.000009852 0.000027411 -0.000047195 0.000016968 0.000005507 0.000130266 -0.000002939 0.000017014 -0.000027373 0.000020278 0.000047955 0.000055126 -0.000034397 0.000031053 -0.000042609 -0.000028361 -0.000080595 -0.000039080 0.000023619 0.000030596 0.000060273 -0.000001043 -0.000007883 0.000035191 -0.000071743 -0.000017105 -0.000021832 -0.000001471 0.000014910 0.000014634 -0.000019097 -0.000004429 -0.000090765 0.000011107 -0.000001503 -0.000012334 0.000011702 0.000005655 -0.000023370 0.000000926 -0.000006995 0.000001595 0.000014215 0.000013248 0.000005023 222.19889999999992 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000238435 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30838.inp" -scrdir="/scratch/" chk=000238435-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000442 0.000125 0.017633 0.006530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.3518640054 186 432 186 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350534 0.000000 3.071463 4.445153 0.000000 7.819192 5.099498 5.646145 0.000000 4.256139 2.431431 2.447857 5.302710 0.000000 4.969080 1.265657 3.427501 4.354931 1.537692 0.000000 2.830425 3.397801 1.268922 5.756209 1.550695 2.578211 0.000000 5.727051 2.411667 3.765225 2.853441 2.619686 1.502205 3.368067 0.000000 1.815970 3.641435 2.397572 6.748032 2.572641 3.287670 1.462324 4.288010 0.000000 2.662250 3.306671 3.722848 7.337565 3.087284 3.463433 2.594103 4.702466 1.400651 0.000000 6.807504 2.846261 5.122473 2.447198 3.908652 2.515940 4.682653 1.420551 5.405854 5.596962 0.000000 5.790069 3.703871 3.315732 2.452067 3.029512 2.567561 3.425627 1.419807 4.609107 5.379119 2.437991 0.000000 2.652530 4.544616 4.748320 8.481511 4.502503 4.823409 3.795137 5.979353 2.369883 1.432722 6.769084 6.631190 0.000000 1.781966 5.515569 4.592994 8.806789 5.058496 5.542505 3.960467 6.519381 2.535890 2.355961 7.406463 6.916693 1.392349 0.000000 7.747166 4.253014 5.881468 1.369930 5.054983 3.806583 5.691852 2.438010 6.511015 6.846047 1.409334 2.775645 7.974075 8.483533 0.000000 6.906181 4.844796 4.469515 1.366327 4.441626 3.839970 4.756958 2.435845 5.893243 6.675415 2.767936 1.413988 7.860086 8.074598 2.333933 0.000000 4.492196 2.525124 3.238962 6.257964 1.101772 2.139656 2.185988 3.484089 2.744392 2.864614 4.620840 4.075369 4.256054 5.001777 5.873515 5.476041 0.000000 4.952023 3.247892 2.525137 5.133814 1.101938 2.186940 2.142729 2.790389 3.439563 4.128074 4.134855 2.801058 5.520439 5.963861 5.096604 4.140662 1.797193 0.000000 3.718059 2.532246 4.186850 7.125804 2.845330 2.980500 2.936562 4.366789 2.193403 1.093293 5.143939 5.265068 2.233582 3.387700 6.485262 6.577510 2.412328 3.919861 0.000000 7.085360 2.519957 5.752709 3.434142 4.231297 2.707667 5.102424 2.178627 5.607002 5.521851 1.094075 3.431928 6.626763 7.427634 2.189716 3.861853 4.728634 4.633827 4.920573 0.000000 5.241804 4.079913 2.448708 3.425097 2.696807 2.830604 2.834247 2.201210 4.173334 5.149735 3.446178 1.094541 6.396698 6.548190 3.868851 2.175926 3.773945 2.281415 5.177581 4.360203 0.000000 3.704388 4.944406 5.794702 9.189849 5.285326 5.456435 4.774672 6.662978 3.399764 2.232561 7.309642 7.458250 1.092053 2.190393 8.555241 8.675175 4.906905 6.337387 2.647322 7.014905 7.313156 0.000000 2.498839 6.548599 5.511235 9.724498 6.140565 6.608388 4.991424 7.539606 3.598171 3.409576 8.383031 7.902428 2.236370 1.089268 9.417958 9.007428 6.077942 7.027134 4.398609 8.389861 7.525792 2.665225 0.000000 8.659498 4.937124 6.945421 2.091795 6.039632 4.697956 6.707332 3.441147 7.434717 7.654795 2.184885 3.870352 8.720519 9.281939 1.095361 3.307332 6.790296 6.125500 7.238623 2.544398 4.962878 9.216168 10.185851 0.000000 7.270654 5.829668 4.697316 2.089250 5.103474 4.744865 5.242236 3.437465 6.442949 7.376079 3.862701 2.184891 8.528334 8.599044 3.308400 1.095374 6.166585 4.661542 7.382628 4.956362 2.514449 9.409565 9.492308 4.174142 0.000000 C12H9NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:13,10,11,12,15,16,14,5,8,6,7,9,4,2,3,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.1,15.1/rA:25SO1O1N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s1s7;s9;s8;s8;s10;s1s13;s4s11;s4s12;s5;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0169575 0.2490763 0.2265086 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= 35873 LenC2= 6275 LenP2D= 20775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.51D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.63697403236 -1064.52319515298 0.113778879378 -1064.86017002126 -0.336974868283 -1064.88515163021 -0.024981608951 -1064.96127116474 -0.076119534524 -1064.96778349518 -0.006512330448 -1064.97046050437 -0.002677009190 -1064.97073595563 -0.000275451257 -1064.97076554852 -0.000029592887 -1064.97076672175 -0.000001173232 -1064.97086248906 -0.000095767313 -1064.97086244094 0.000000048120 -1064.97086256241 -0.000000121469 -1064.97086272257 -0.000000160157 -1064.97086273884 -0.000000016277 -1064.97086274207 -0.000000003224 -1064.97086274217 -0.000000000097 -1064.97086274214 0.000000000028 -1064.97086274216 -0.000000000025 -1064.97086274 19 1.060763586174e+03 -4.664898631931e+03 1.456812319010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 5.25D+02 9.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.76D+02 2.19D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 8.07D-01 8.72D-02. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 6.57D-04 3.45D-03. 67 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 1.68D-07 5.14D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 1.56D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.76D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.524 14.169 164.322 -5.510 -4.992 97.069 360.926 59.711 452.297 -19.837 -21.724 181.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.300S 2018-01-11T13:58:39.000+01:00 -88.14096 -18.78200 -18.77399 -14.01588 -10.01900 -10.01754 -9.95944 -9.95795 -9.95071 -9.95061 -9.95022 -9.94058 -9.93640 -9.93418 -9.93374 -9.93295 -7.74209 -5.76379 -5.75898 -5.75409 -0.97738 -0.96880 -0.87890 -0.83051 -0.76344 -0.72953 -0.70824 -0.69755 -0.68639 -0.61382 -0.58966 -0.57986 -0.53035 -0.52539 -0.49564 -0.48463 -0.45857 -0.45167 -0.43329 -0.42017 -0.41448 -0.40334 -0.39763 -0.38667 -0.38139 -0.37746 -0.37123 -0.36249 -0.35493 -0.34519 -0.33861 -0.32948 -0.32652 -0.27399 -0.25631 -0.25162 -0.23898 -0.23713 -0.22311 -0.21504 -0.13150 -0.11393 -0.06476 -0.04047 -0.03337 -0.01526 0.01738 0.03255 0.07545 0.08903 0.09752 0.10417 0.11131 0.11976 0.12983 0.13155 0.13817 0.14182 0.15111 0.15511 0.16916 0.18839 0.19498 0.21211 0.22193 0.23065 0.24204 0.24903 0.25383 0.26541 0.27001 0.27252 0.27622 0.28506 0.29797 0.30318 0.30929 0.31305 0.33287 0.33417 0.34056 0.34983 0.35455 0.36046 0.36406 0.37545 0.38532 0.39045 0.39359 0.40381 0.41399 0.42105 0.42967 0.43803 0.45192 0.45624 0.46241 0.48169 0.48763 0.50138 0.50943 0.51144 0.55567 0.57135 0.57924 0.58816 0.59206 0.60781 0.61150 0.63037 0.63626 0.65681 0.66367 0.68131 0.72058 0.75021 0.76181 0.78164 0.80918 0.82031 0.83527 0.85382 0.86609 0.89138 0.90087 0.91084 0.91707 0.94675 0.96218 0.97873 1.00668 1.05201 1.06488 1.10071 1.12654 1.13386 1.15231 1.18736 1.22478 1.28794 1.31105 1.35422 1.37842 1.47860 1.65425 1.68370 5.06754 5.09815 5.20624 7.40850 22.26787 22.37940 22.43789 22.49585 22.49780 22.53868 22.59408 22.61206 22.63697 22.66177 22.70461 22.70577 31.49166 41.51910 41.53018 191.66760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N C C C C C C C C C C C C H H H H H H H H H 0.340738 -0.214393 -0.219841 0.006948 -0.661301 0.167401 0.302141 0.317133 -0.273738 -0.251863 -0.285180 -0.298410 -0.146367 -0.509586 -0.337241 -0.354069 0.268263 0.267090 0.299735 0.272430 0.283978 0.255755 0.273460 0.248415 0.248502 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 S O O N C C C C C C C C C C C C 0.340738 -0.214393 -0.219841 0.006948 -0.125947 0.167401 0.302141 0.317133 -0.273738 0.047871 -0.012750 -0.014432 0.109388 -0.236126 -0.088826 -0.105567 0.00000 1.13699812e+00 8.15562933e-01 2.49825760e-01 2.08523898e+02 1.41687747e+01 1.64322475e+02 -5.51006137e+00 -4.99189938e+00 9.70692397e+01 -3.8285 0.0010 0.0018 0.0024 4.2603 6.7091 21.6046 49.0095 61.7469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5724 48.9795 61.7111 71.7960 125.1495 143.6704 156.2202 179.3474 217.3374 302.7312 367.0814 378.8066 416.8930 432.9047 453.5955 481.5057 517.8666 563.9815 587.3155 641.3189 646.7904 658.5542 691.5023 715.0723 730.3710 743.8343 786.3440 824.4462 849.5365 859.2581 896.7977 916.6639 934.4560 955.1031 960.3444 985.3956 991.1349 1028.1679 1062.1814 1071.7135 1090.8315 1094.7208 1137.7522 1218.2686 1227.5354 1236.7198 1262.1987 1293.9257 1299.1095 1333.0113 1347.2413 1401.7665 1450.7505 1457.1126 1466.7426 1517.1969 1541.5478 1572.6462 1577.2548 1591.6963 3041.3883 3113.6860 3139.1055 3141.4553 3160.3106 3171.8030 3171.9135 3190.8056 3232.6978 8.0576 5.1747 5.0683 8.4390 9.4670 7.1435 6.3357 6.6953 5.2936 8.6923 2.5170 3.9562 6.4915 4.9008 5.1480 5.8588 6.1409 3.1506 3.6435 6.4737 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