Gaussian 09 GINC-KIMIK2071 CBGUSER 000260532 EM64L-G09RevD.01 19-Feb-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 230.24579999999986 0 1 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14332.inp" -scrdir="/scratch/" chk=000260532.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 000260532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 7 9 9 14 15 8 9 6 15 22 23 24 8 10 11 12 16 13 17 13 20 21 15 18 19 1.747 1.7892 1.734 1.8006 1.2205 1.4233 1.3067 1.4194 1.3983 1.0297 1.0307 1.0315 1.4223 1.3912 1.4037 1.3959 1.0889 1.3929 1.0892 1.4084 1.0899 1.0908 1.5089 1.1158 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 6 6 15 5 5 23 1 1 8 4 4 7 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 15 15 18 3 3 5 1 2 4 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 14 14 14 15 15 15 9 14 9 15 22 22 23 24 24 8 10 10 7 11 11 2 4 4 12 16 16 13 17 17 13 20 20 12 21 21 15 18 19 18 19 19 5 14 14 89.7134 104.2374 111.5244 121.5835 112.5186 123.5787 108.7677 110.3265 105.3413 109.5035 129.0536 121.4429 114.5247 125.2669 120.208 119.134 114.7335 126.1315 117.8511 121.2377 120.9112 118.0317 120.211 121.7572 121.1267 119.6472 119.2261 121.3395 119.5498 119.1107 108.1795 107.4215 112.5661 109.4972 113.1953 105.7893 120.5602 123.5638 115.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 14 14 9 9 9 9 9 8 8 15 15 22 22 6 6 22 22 1 1 10 10 1 1 8 8 4 4 7 7 7 7 16 16 8 8 17 17 10 10 20 20 2 2 18 18 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 7 9 9 9 9 14 14 14 8 8 9 9 6 6 6 6 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 10 2 4 1 4 15 18 19 7 11 1 2 23 24 23 24 3 14 3 14 4 11 4 11 12 16 12 16 13 17 13 17 13 20 13 20 12 21 12 21 11 21 11 21 3 5 3 5 3 5 0.1422 -179.8151 179.6187 -0.0388 172.6582 -7.727 92.1142 -149.7715 -33.7169 0.1959 179.993 -0.0791 -179.7087 68.6995 -46.3788 -128.0182 116.9036 -7.2406 175.8546 -168.6413 14.4539 -0.2203 179.9713 179.7409 -0.0675 -179.9756 0.0296 0.0715 -179.9232 -179.7572 0.1682 0.0292 179.9547 -0.0405 179.9911 179.9543 -0.0141 0.0012 179.9493 -179.923 0.025 0.0046 -179.9437 179.9731 0.0248 91.4122 -91.7865 -25.3679 151.4334 -143.127 33.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5981 LenP2D= 19232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.88D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.01020 0.01034 0.01364 0.01473 0.01616 0.01759 0.01817 0.01848 0.02040 0.02076 0.02081 0.02105 0.02124 0.02153 0.02175 0.03303 0.05318 0.05634 0.06601 0.07682 0.12001 0.14972 0.15867 0.15999 0.16000 0.16002 0.16047 0.16236 0.16689 0.20336 0.22006 0.22341 0.22599 0.23302 0.24599 0.24827 0.25134 0.25661 0.25969 0.26834 0.28549 0.29447 0.31572 0.32071 0.32416 0.33123 0.34723 0.34826 0.34906 0.34945 0.37848 0.41520 0.42084 0.42212 0.42553 0.42620 0.43209 0.43413 0.45542 0.46237 0.47101 0.47655 0.61098 0.69433 0.90947 RFO step: Lambda=-3.02048700D-06. 1 2 3 0.00209242 0.00000359 0.00000000 0.00000238 0.00000127 0.00000127 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 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 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 3.43868 3.48845 3.39451 3.61090 2.39734 2.67112 2.49288 2.69008 2.61092 1.95962 1.94683 1.94826 2.70581 2.65892 2.67210 2.67235 2.06735 2.66301 2.06726 2.68425 2.06920 2.06914 2.89756 2.07829 2.08221 1.51508 1.74890 1.95972 2.13114 2.04962 2.08450 1.92527 1.92207 1.91890 1.92534 2.23391 2.12393 2.00621 2.18662 2.09024 2.05628 2.01830 2.20860 2.05697 2.12204 2.10417 2.07271 2.08798 2.12249 2.11143 2.08192 2.08984 2.11107 2.08641 2.08570 1.98851 1.81312 1.85523 1.90022 1.96661 1.93427 2.16291 2.13317 1.98690 0.01229 -3.13096 3.13581 -0.00617 2.87772 -0.26344 1.50545 -2.71278 -0.67094 0.01237 3.13811 -0.00206 3.13911 1.29146 -0.82973 -2.05375 2.10824 -0.07179 3.09155 -3.00582 0.15751 -0.01678 3.13973 3.12635 -0.00034 -3.13636 0.00369 0.00341 -3.13973 -3.12748 0.00979 -0.00245 3.13482 -0.00375 3.13929 3.13937 -0.00078 0.00212 3.14081 -3.13506 0.00363 0.00104 -3.13766 3.14118 0.00248 1.80787 -1.35505 -0.20652 2.91375 -2.35976 0.76050 -0.00014 0.00003 0.00031 -0.00021 0.00034 -0.00005 0.00029 0.00035 -0.00027 -0.00005 0.00006 0.00005 0.00001 -0.00004 -0.00003 -0.00010 0.00001 -0.00009 0.00001 -0.00003 -0.00001 -0.00001 0.00018 0.00002 0.00000 0.00010 0.00018 -0.00008 0.00006 0.00003 -0.00008 -0.00012 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00012 -0.00007 -0.00005 0.00009 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00039 -0.00009 -0.00002 -0.00006 -0.00028 0.00008 -0.00003 0.00007 -0.00003 -0.00007 -0.00004 0.00003 0.00010 0.00001 -0.00007 -0.00016 -0.00008 -0.00005 0.00004 0.00004 -0.00010 -0.00002 -0.00008 -0.00004 -0.00004 0.00000 0.00015 -0.00012 0.00010 -0.00018 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00014 0.00013 -0.00022 0.00004 -0.00009 0.00018 0.00007 -0.00024 -0.00001 -0.00042 -0.00032 0.00016 -0.00026 0.00014 0.00026 -0.00021 -0.00007 0.00001 -0.00017 -0.00014 0.00003 -0.00001 -0.00007 -0.00005 -0.00003 -0.00009 -0.00003 -0.00003 -0.00052 0.00011 0.00000 0.00000 0.00033 0.00000 -0.00009 -0.00027 -0.00027 0.00000 0.00048 -0.00020 -0.00003 -0.00002 0.00005 -0.00004 0.00006 -0.00002 -0.00021 0.00008 0.00013 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00073 0.00022 0.00035 -0.00009 0.00012 0.00014 0.00004 0.00024 -0.00023 -0.00123 -0.00087 0.00050 0.00169 0.00217 0.00083 0.00054 0.00019 0.00060 0.00059 0.00084 -0.00163 -0.00032 0.00002 -0.00005 -0.00337 -0.00344 0.00062 -0.00338 0.00408 0.00008 0.00069 0.00046 0.00035 0.00012 -0.00048 -0.00047 -0.00008 -0.00006 -0.00031 -0.00021 -0.00006 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00014 -0.00008 0.00008 0.00001 0.00007 0.00001 -0.00671 -0.00278 -0.00650 -0.00257 -0.00670 -0.00277 -0.00053 0.00038 0.00067 0.00008 0.00073 -0.00033 0.00077 0.00041 -0.00084 0.00035 0.00023 0.00008 0.00025 0.00013 -0.00009 -0.00014 0.00011 -0.00007 0.00008 0.00010 0.00002 0.00002 0.00137 -0.00013 0.00003 0.00028 0.00045 -0.00010 0.00028 0.00067 0.00027 -0.00040 -0.00073 0.00003 -0.00011 0.00019 -0.00008 0.00032 -0.00025 -0.00007 0.00045 -0.00038 -0.00007 0.00002 -0.00003 0.00001 0.00015 -0.00010 -0.00005 0.00008 -0.00010 0.00002 -0.00010 0.00002 0.00008 0.00257 -0.00071 0.00002 -0.00048 -0.00101 -0.00037 -0.00021 -0.00035 0.00064 -0.00026 0.00021 0.00197 -0.00015 -0.00262 -0.00024 -0.00425 -0.00395 -0.00468 -0.00073 -0.00038 0.00052 -0.00181 -0.00352 -0.00282 0.00337 0.00408 0.00513 0.00130 -0.00195 -0.00577 0.00060 0.00028 0.00018 -0.00015 -0.00053 0.00012 -0.00002 0.00063 -0.00016 -0.00030 0.00021 0.00007 0.00012 0.00043 -0.00052 -0.00021 -0.00011 -0.00015 0.00004 0.00000 -0.00006 -0.00001 -0.00037 -0.00032 0.00321 0.00697 0.00290 0.00665 0.00441 0.00817 -0.00046 0.00015 0.00066 -0.00034 0.00040 -0.00017 0.00051 0.00055 -0.00058 0.00014 0.00016 0.00010 0.00007 -0.00001 -0.00006 -0.00015 0.00005 -0.00012 0.00005 0.00000 0.00000 -0.00001 0.00085 -0.00002 0.00003 0.00028 0.00078 -0.00010 0.00019 0.00041 0.00001 -0.00040 -0.00025 -0.00017 -0.00014 0.00017 -0.00003 0.00028 -0.00019 -0.00009 0.00024 -0.00030 0.00006 0.00002 -0.00005 0.00003 0.00014 -0.00007 -0.00006 0.00006 -0.00008 0.00002 -0.00010 0.00003 0.00007 0.00185 -0.00049 0.00037 -0.00057 -0.00089 -0.00023 -0.00017 -0.00012 0.00041 -0.00149 -0.00066 0.00247 0.00154 -0.00045 0.00059 -0.00372 -0.00376 -0.00408 -0.00014 0.00046 -0.00111 -0.00213 -0.00350 -0.00286 0.00000 0.00064 0.00575 -0.00208 0.00213 -0.00570 0.00129 0.00074 0.00052 -0.00003 -0.00101 -0.00035 -0.00009 0.00056 -0.00047 -0.00052 0.00015 0.00011 0.00010 0.00042 -0.00055 -0.00023 -0.00014 -0.00012 -0.00010 -0.00008 0.00002 0.00000 -0.00030 -0.00032 -0.00350 0.00419 -0.00360 0.00408 -0.00229 0.00540 3.43822 3.48860 3.39517 3.61057 2.39774 2.67095 2.49339 2.69063 2.61034 1.95976 1.94699 1.94835 2.70589 2.65891 2.67205 2.67220 2.06740 2.66289 2.06731 2.68425 2.06920 2.06913 2.89841 2.07827 2.08223 1.51536 1.74969 1.95962 2.13134 2.05004 2.08451 1.92487 1.92182 1.91873 1.92519 2.23408 2.12391 2.00650 2.18644 2.09015 2.05653 2.01800 2.20866 2.05699 2.12199 2.10421 2.07285 2.08791 2.12242 2.11149 2.08184 2.08985 2.11098 2.08643 2.08577 1.99036 1.81263 1.85561 1.89964 1.96572 1.93404 2.16274 2.13305 1.98731 0.01080 -3.13162 3.13828 -0.00463 2.87727 -0.26285 1.50174 -2.71654 -0.67502 0.01223 3.13856 -0.00317 3.13698 1.28796 -0.83259 -2.05375 2.10889 -0.06604 3.08947 -3.00369 0.15182 -0.01548 3.14046 3.12687 -0.00037 -3.13737 0.00334 0.00332 -3.13916 -3.12795 0.00927 -0.00230 3.13492 -0.00365 3.13970 3.13882 -0.00101 0.00197 3.14068 -3.13516 0.00355 0.00105 -3.13766 3.14088 0.00216 1.80438 -1.35086 -0.21012 2.91783 -2.36205 0.76590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000106 0.006942 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.000520e-06 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 14 14 7 9 9 14 15 8 9 6 15 22 23 24 8 10 11 12 16 13 17 13 20 21 15 18 19 1.8197 1.846 1.7963 1.9108 1.2686 1.4135 1.3192 1.4235 1.3816 1.037 1.0302 1.031 1.4319 1.407 1.414 1.4141 1.094 1.4092 1.0939 1.4204 1.095 1.0949 1.5333 1.0998 1.1019 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 9 8 6 6 15 5 5 23 1 1 8 4 4 7 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 15 15 18 3 3 5 1 2 4 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 14 14 14 15 15 15 9 14 9 15 22 22 23 24 24 8 10 10 7 11 11 2 4 4 12 16 16 13 17 17 13 20 20 12 21 21 15 18 19 18 19 19 5 14 14 86.8077 100.2048 112.2835 122.1055 117.4346 119.4328 110.3097 110.1265 109.945 110.3137 127.9938 121.6925 114.9474 125.2844 119.762 117.8164 115.6402 126.5434 117.8558 121.5838 120.5603 118.7577 119.6323 121.6095 120.9759 119.2852 119.7389 120.9557 119.5424 119.5017 113.9332 103.8844 106.297 108.8743 112.6787 110.8254 123.9257 122.2214 113.8407 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 7 7 14 14 9 9 9 9 9 8 8 15 15 22 22 6 6 22 22 1 1 10 10 1 1 8 8 4 4 7 7 7 7 16 16 8 8 17 17 10 10 20 20 2 2 18 18 19 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 7 9 9 9 9 14 14 14 8 8 9 9 6 6 6 6 15 15 15 15 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 8 10 2 4 1 4 15 18 19 7 11 1 2 23 24 23 24 3 14 3 14 4 11 4 11 12 16 12 16 13 17 13 17 13 20 13 20 12 21 12 21 11 21 11 21 3 5 3 5 3 0.704 -179.3907 179.6687 -0.3534 164.8811 -15.0941 86.2562 -155.431 -38.4419 0.7089 179.8004 -0.1179 179.8577 73.995 -47.5401 -117.6714 120.7935 -4.1131 177.1328 -172.221 9.0248 -0.9613 179.8931 179.1265 -0.0192 -179.7001 0.2114 0.1955 -179.893 -179.1915 0.5607 -0.1404 179.6118 -0.2151 179.8679 179.8725 -0.0445 0.1212 179.9551 -179.6259 0.208 0.0596 -179.7744 179.9761 0.1422 103.5834 -77.6385 -11.8328 166.9453 -135.2045 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.24579999999986 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037859 0.000000 6.086467 3.403483 0.000000 2.620116 2.717726 4.718674 0.000000 5.244273 3.438569 2.276070 3.207196 0.000000 6.231259 4.633601 2.770476 4.328726 1.419387 0.000000 1.746954 4.186412 6.802791 2.393621 5.391927 6.278322 0.000000 2.595010 3.943698 6.062625 1.423287 4.369167 5.282823 1.422347 0.000000 1.789184 1.733958 4.516512 1.306698 3.603093 4.755181 2.494346 2.257858 0.000000 2.837179 5.555322 8.146648 3.695988 6.634106 7.407805 1.391163 2.454138 3.881947 0.000000 3.941184 5.207320 6.895068 2.510657 4.913415 5.651712 2.450045 1.403744 3.597096 2.854446 0.000000 4.073910 6.487530 8.760802 4.202569 6.979771 7.652395 2.387109 2.785333 4.756234 1.395895 2.442200 0.000000 4.502257 6.341070 8.211287 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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 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 0.74105 1.22732 0.97814 1.00634 1.09143 0.84554 1.79150 1.79900 1.80631 0.21115 0.20980 0.20916 0.62084 0.71984 0.80623 0.29804 0.48633 0.79052 0.74104 1.22735 0.97780 1.00665 1.08957 0.81788 1.79140 1.79759 1.80821 0.21125 0.21053 0.20886 0.62078 0.69697 0.83140 0.27478 0.49333 0.80757 1.13244 0.85926 0.97189 0.82945 1.05725 1.10729 1.24660 0.22228 0.37493 0.41976 1.15967 0.83037 0.87347 0.76031 1.00334 1.03225 0.91154 0.13735 0.03970 0.26900 1.15924 0.83115 0.83348 0.70004 1.01564 1.11242 0.94593 0.22675 0.35118 0.18603 1.15950 0.83092 0.85975 0.78098 1.06816 1.03950 0.90748 0.32239 0.28902 0.24164 1.17430 0.81388 0.74532 0.64141 0.94175 0.85505 0.84726 0.05502 0.03002 0.25947 1.17437 0.81395 0.76941 0.30103 0.82745 0.93783 0.82881 0.04653 -0.23802 0.17702 1.17438 0.81403 0.77367 0.66055 0.88740 0.87910 0.84362 0.12258 0.14446 0.26289 1.17433 0.81410 0.75083 0.53048 0.89986 0.94627 0.79245 0.04836 0.11435 0.19596 1.17435 0.81408 0.75378 0.53364 0.92169 0.93021 0.78097 0.07936 0.14978 0.21032 1.17439 0.81415 0.75625 0.51916 0.93147 0.90758 0.77949 0.16215 -0.03720 0.23089 1.17438 0.81415 0.75649 0.50849 0.90721 0.93539 0.77859 0.00553 0.09907 0.22847 1.17421 0.81413 0.71905 0.82683 0.91132 0.87634 0.91757 0.20440 0.17564 0.19403 1.17450 0.81414 0.79259 0.20002 0.85546 0.78673 0.86635 0.07221 0.10462 0.09716 0.51601 0.23209 0.51437 0.22609 0.49622 0.19721 0.49663 0.20057 0.51716 0.24583 0.51708 0.24623 0.47928 0.15812 0.50059 0.20177 0.49913 0.20161 3.2201 1.2967 0.4210 3.4968 -101.9471 -99.4061 -100.9621 -5.0716 -4.3381 1.4619 -1.1753 1.3657 -0.1903 -5.0716 -4.3381 1.4619 170.6238 72.4056 -22.8618 31.4815 50.3395 -38.4538 -10.9095 14.3831 -13.6992 -4.5990 -4581.9776 -1079.4702 -584.2380 -200.1446 162.0486 -10.9233 222.8514 161.0083 247.5784 -852.2296 -750.7307 -306.3338 36.8181 35.5662 5.6005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.24579999999986 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119165 0.000000 6.478677 3.740619 0.000000 2.693604 2.790849 4.725875 0.000000 5.204509 3.452775 2.339830 2.907667 0.000000 6.253768 4.709265 2.851516 3.996229 1.423528 0.000000 1.819673 4.274257 6.992305 2.399064 5.190842 6.065236 0.000000 2.677774 4.015293 6.072844 1.413497 4.063681 4.910745 1.431855 0.000000 1.846010 1.796299 4.731846 1.319178 3.453278 4.638512 2.518896 2.269872 0.000000 2.905711 5.659450 8.346673 3.715097 6.438900 7.185132 1.407041 2.479281 3.922506 0.000000 4.031906 5.285028 6.769227 2.511267 4.544291 5.128549 2.461652 1.414016 3.618816 2.873133 0.000000 4.167560 6.601309 8.845502 4.228323 6.729325 7.313790 2.416402 2.820221 4.807079 1.414147 2.462266 0.000000 4.606957 6.444761 8.150658 3.763958 5.914723 6.399943 2.802777 2.429536 4.686824 2.466808 1.409205 1.420442 0.000000 4.594356 1.910808 2.456580 3.056038 2.443884 3.795459 5.225962 4.456660 2.845011 6.618727 5.391720 7.259267 6.737605 0.000000 5.395868 2.894719 1.268615 3.480460 1.381637 2.454788 5.790909 4.834771 3.590912 7.143053 5.553193 7.625669 6.939360 1.533322 0.000000 3.140561 6.166717 9.121216 4.587277 7.334183 8.103463 2.188375 3.476913 4.545706 1.093993 3.967096 2.183994 3.458754 7.338888 7.946232 0.000000 4.846548 5.528462 6.395115 2.778824 4.116505 4.568644 3.452357 2.173889 4.057846 3.967000 1.093947 3.461645 2.190562 5.259116 5.228772 5.060979 0.000000 5.343472 2.422657 2.574951 4.098640 3.351528 4.594732 6.160333 5.481171 3.730057 7.554068 6.439622 8.255006 7.772759 1.099784 2.156763 8.213568 6.301395 0.000000 4.508169 2.459048 3.267262 2.692258 2.665018 4.063650 4.865705 3.983250 2.785283 6.202112 4.791515 6.726282 6.128970 1.101855 2.206350 6.985617 4.613560 1.812527 0.000000 5.068863 7.653983 9.928475 5.323082 7.791386 8.314128 3.410750 3.915120 5.865817 2.171093 3.448210 1.094972 2.181667 8.351288 8.713553 2.506030 4.361469 9.340636 7.805826 0.000000 5.700812 7.416706 8.819679 4.669745 6.524428 6.859072 3.897611 3.423358 5.693072 3.451321 2.169414 2.179073 1.094940 7.543447 7.637513 4.353626 2.522541 8.582538 6.886681 2.502805 0.000000 4.425591 3.238481 3.250191 1.950574 1.036986 2.112352 4.220158 3.038680 2.739994 5.444685 3.537548 5.713229 4.915593 2.566264 2.095797 6.368850 3.199214 3.626915 2.485578 6.781291 5.572892 0.000000 7.118952 5.424409 2.998025 4.715856 2.026287 1.030218 6.869512 5.625499 5.433740 7.973813 5.700525 8.004892 6.978376 4.209264 2.829665 8.934031 4.987478 4.882557 4.389265 8.992909 7.333288 2.776516 0.000000 6.494315 4.799159 2.725086 4.539708 2.024681 1.030972 6.504352 5.495844 4.954530 7.641940 5.852977 7.882391 7.083840 4.090477 2.662759 8.485212 5.408292 4.785774 4.592420 8.875353 7.597162 2.790363 1.687861 0.000000 0.8509559 0.2916354 0.2277018 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 5981 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.66727975529 -1381.77587067530 0.891409079993 -1382.52361621195 -0.747745536649 -1382.96859116612 -0.444974954171 -1382.97164012758 -0.003048961454 -1383.00897674989 -0.037336622313 -1383.01143613826 -0.002459388370 -1383.01205282892 -0.000616690657 -1383.01216327474 -0.000110445824 -1383.01217743978 -0.000014165044 -1383.01218103882 -0.000003599038 -1383.01225733808 -0.000076299260 -1383.01225741596 -0.000000077880 -1383.01225746453 -0.000000048568 -1383.01225778150 -0.000000316970 -1383.01225780423 -0.000000022726 -1383.01225780625 -0.000000002025 -1383.01225780634 -0.000000000087 -1383.01225780638 -0.000000000040 -1383.01225780639 -0.000000000009 -1383.01225781 20 1.378996827076e+03 -5.580203924394e+03 1.658231787478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26688302e+00 5.10179360e-01 1.65633899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000783884 -0.046530540 0.006377278 -0.003595275 -0.046707727 0.011545899 -0.061383836 -0.028441868 -0.010678376 0.007003521 0.021914472 -0.006605403 0.016449403 -0.000481929 0.002039516 -0.012272619 0.000486555 -0.004028362 -0.001322714 0.015955537 -0.002080550 -0.015616593 0.004510288 0.005075989 0.008805499 0.014203126 -0.004798772 0.006661422 -0.010345279 -0.000811590 -0.006906127 0.003115640 0.001644127 0.009859308 0.003736109 -0.003428840 0.007459068 0.009544142 -0.003562530 -0.011377228 0.028001166 0.020055821 0.041602402 0.040883378 0.000039603 0.002530690 -0.002763085 -0.000390399 -0.002032782 0.002162552 0.000357791 0.004400004 -0.002204247 -0.009244342 0.002276265 -0.005822012 -0.006313067 0.003346427 -0.000443141 -0.000918512 0.001219597 0.002612634 -0.000738041 -0.002202293 -0.004433219 0.007969977 0.000151214 0.005780213 0.000725396 0.004160761 -0.004732766 -0.002232614 0.061383836 0.015232027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1383.03079452939 -1383.03106579501 -0.000271265617 -1383.03105368102 0.000012113984 -1383.03106966077 -0.000015979748 -1383.03127770878 -0.000208048012 -1383.03127728398 0.000000424803 -1383.03127791813 -0.000000634154 -1383.03127815028 -0.000000232146 -1383.03127822328 -0.000000073003 -1383.03127822610 -0.000000002818 -1383.03127822639 -0.000000000286 -1383.03127822642 -0.000000000032 -1383.03127822642 0.000000000000 -1383.03127823 13 1.378175876156e+03 -5.553414145511e+03 1.645366510768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74110 1.22726 0.97903 1.00602 1.09586 0.86367 1.79050 1.79757 1.80627 0.21159 0.21038 0.20946 0.60290 0.69608 0.80116 0.32708 0.51707 0.80759 0.74109 1.22727 0.97888 1.00636 1.09560 0.84584 1.79019 1.79576 1.80821 0.21181 0.21124 0.20922 0.59867 0.66646 0.82612 0.31909 0.51783 0.83325 1.13254 0.85919 0.97531 0.85076 1.03041 1.10289 1.23851 0.22684 0.40852 0.43841 1.15967 0.83039 0.87162 0.76654 1.02278 1.01194 0.91597 0.17966 0.03542 0.27043 1.15922 0.83114 0.83195 0.70739 1.01795 1.11551 0.94435 0.19294 0.38047 0.17539 1.15943 0.83104 0.85202 0.77362 1.13989 0.96945 0.91799 0.40622 0.20604 0.25554 1.17440 0.81389 0.74230 0.67726 0.93558 0.82295 0.83014 0.06380 0.03676 0.25499 1.17438 0.81399 0.76942 0.29811 0.82558 0.93018 0.83348 0.02779 -0.24990 0.15704 1.17454 0.81402 0.76846 0.68911 0.85385 0.85742 0.82016 0.13863 0.12404 0.25537 1.17437 0.81411 0.75152 0.54712 0.90067 0.92933 0.78851 0.06291 0.10781 0.19851 1.17437 0.81410 0.75360 0.54401 0.92442 0.91325 0.77967 0.08609 0.14022 0.20974 1.17442 0.81417 0.75647 0.53142 0.93245 0.89239 0.77558 0.15063 -0.01641 0.22531 1.17441 0.81417 0.75667 0.52006 0.90182 0.92481 0.77786 -0.01113 0.11253 0.23300 1.17436 0.81408 0.72316 0.82831 0.90793 0.82368 0.91288 0.22470 0.15200 0.20239 1.17457 0.81421 0.79337 0.20932 0.85546 0.77464 0.84875 0.03593 0.13134 0.11740 0.51325 0.23733 0.51194 0.23115 0.50326 0.20111 0.50275 0.19929 0.51452 0.25022 0.51458 0.24998 0.46815 0.13776 0.49829 0.20138 0.49642 0.19856 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 S S O N N N C C C C C C C C C H H H H H H H H H 0.309411 0.317131 -0.263392 -0.064423 -0.356316 -0.511264 -0.352065 0.419942 -0.495615 -0.274878 -0.339473 -0.236419 -0.204202 -0.763485 0.245000 0.249419 0.256914 0.295628 0.297954 0.235251 0.235434 0.394090 0.300336 0.305021 0.00000 1.62805890e+00 4.92572087e-01 1.13760986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1381 1.2520 0.2892 4.3330 -107.0221 -96.8847 -101.5284 -3.3097 -2.7519 -1.1792 -5.2104 4.9271 0.2833 -3.3097 -2.7519 -1.1792 221.8653 86.6684 -32.0281 21.3089 38.8061 -43.7916 -9.9308 21.5461 -20.9915 -0.8715 -4744.3437 -1149.1303 -619.6648 -93.8026 206.2635 -25.9791 253.3964 192.3669 296.6621 -823.2805 -742.2533 -313.6033 23.7354 56.2178 4.8455 0 -1383.0312782 5.244E-9 2.335E-4 -3.8737993,3.6631457,0.2106536,-2.4607,-2.0459987,-0.8767272 C01 [X(C9H9N3O1S2)] 1.6280589 0.4925721 0.113761 @ 0.000058714 0.000154764 -0.000208462 -0.000321235 0.000137186 0.000314311 -0.000266598 -0.000313939 -0.000252147 0.000034971 0.000338049 -0.000281298 0.000008152 -0.000526879 0.000234905 -0.000007970 0.000156229 -0.000350072 0.000114810 -0.000101976 0.000101956 -0.000108736 -0.000107521 0.000039314 0.000204895 -0.000211425 0.000148216 0.000009256 0.000129089 0.000009723 0.000111698 -0.000078153 -0.000009286 -0.000070741 -0.000063341 0.000040196 -0.000051188 0.000024540 0.000001170 0.000308439 -0.000799344 -0.000122097 0.000252335 0.001234301 0.000362220 -0.000004439 -0.000016580 -0.000006063 -0.000011483 0.000008592 -0.000003237 -0.000061812 0.000012979 -0.000019774 -0.000044558 0.000093973 -0.000079152 -0.000006290 -0.000015459 -0.000008335 -0.000006868 -0.000009342 0.000001211 -0.000057634 -0.000014564 0.000058078 -0.000075496 0.000002407 0.000072854 -0.000008225 -0.000033586 -0.000044231 230.24579999999986 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000260532 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.24579999999986 0 1 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13877.inp" -scrdir="/scratch/" chk=000260532-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 000260532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.001279 0.000244 0.157276 0.035063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.221992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.8404580801 184 420 184 62 62 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 24 24 24 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 0 230.24579999999986 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119165 0.000000 6.478678 3.740619 0.000000 2.693605 2.790848 4.725875 0.000000 5.204510 3.452775 2.339831 2.907666 0.000000 6.253769 4.709264 2.851516 3.996229 1.423528 0.000000 1.819673 4.274257 6.992306 2.399065 5.190843 6.065237 0.000000 2.677774 4.015292 6.072844 1.413497 4.063680 4.910745 1.431855 0.000000 1.846010 1.796300 4.731846 1.319177 3.453278 4.638513 2.518896 2.269871 0.000000 2.905711 5.659450 8.346674 3.715098 6.438900 7.185133 1.407041 2.479282 3.922506 0.000000 4.031907 5.285028 6.769228 2.511267 4.544291 5.128549 2.461653 1.414016 3.618817 2.873133 0.000000 4.167560 6.601309 8.845502 4.228324 6.729324 7.313790 2.416402 2.820221 4.807079 1.414147 2.462266 0.000000 4.606957 6.444760 8.150659 3.763958 5.914722 6.399943 2.802777 2.429536 4.686823 2.466808 1.409204 1.420441 0.000000 4.594357 1.910808 2.456580 3.056038 2.443883 3.795458 5.225963 4.456659 2.845011 6.618727 5.391721 7.259267 6.737605 0.000000 5.395869 2.894719 1.268616 3.480459 1.381637 2.454787 5.790909 4.834770 3.590912 7.143053 5.553193 7.625668 6.939359 1.533321 0.000000 3.140561 6.166718 9.121216 4.587278 7.334183 8.103464 2.188375 3.476914 4.545706 1.093994 3.967096 2.183995 3.458755 7.338888 7.946232 0.000000 4.846548 5.528462 6.395115 2.778824 4.116505 4.568644 3.452357 2.173889 4.057846 3.967001 1.093947 3.461644 2.190562 5.259116 5.228772 5.060979 0.000000 5.343473 2.422657 2.574951 4.098640 3.351528 4.594732 6.160334 5.481171 3.730058 7.554069 6.439623 8.255006 7.772759 1.099785 2.156764 8.213569 6.301395 0.000000 4.508169 2.459048 3.267262 2.692258 2.665018 4.063650 4.865706 3.983250 2.785283 6.202112 4.791516 6.726282 6.128970 1.101855 2.206350 6.985617 4.613560 1.812527 0.000000 5.068862 7.653982 9.928475 5.323082 7.791386 8.314128 3.410749 3.915120 5.865817 2.171093 3.448210 1.094972 2.181667 8.351288 8.713553 2.506030 4.361469 9.340636 7.805826 0.000000 5.700812 7.416706 8.819679 4.669746 6.524428 6.859072 3.897611 3.423358 5.693072 3.451321 2.169414 2.179073 1.094941 7.543447 7.637513 4.353626 2.522541 8.582538 6.886681 2.502805 0.000000 4.425592 3.238481 3.250191 1.950574 1.036986 2.112352 4.220159 3.038679 2.739994 5.444685 3.537549 5.713229 4.915593 2.566263 2.095796 6.368851 3.199214 3.626915 2.485578 6.781290 5.572892 0.000000 7.118953 5.424408 2.998025 4.715856 2.026288 1.030217 6.869513 5.625499 5.433740 7.973814 5.700525 8.004892 6.978376 4.209264 2.829665 8.934032 4.987479 4.882557 4.389265 8.992909 7.333288 2.776517 0.000000 6.494315 4.799159 2.725086 4.539707 2.024681 1.030973 6.504352 5.495843 4.954530 7.641940 5.852977 7.882390 7.083840 4.090477 2.662759 8.485212 5.408292 4.785774 4.592420 8.875353 7.597162 2.790363 1.687861 0.000000 C9H9N3OS2 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 0 230.24579999999986 AuxInfo=1/0/N:13,12,11,10,14,8,7,15,9,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:24SSO1N2NNC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;s5;s1;s4s7;s1s2s4;s7;s8;s10;s11s12;s2;s3s5s14;s10;s11;s14;s14;s12;s13;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8509560 0.2916353 0.2277018 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= 6786 NPrTT= 33751 LenC2= 5981 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1382.68960782546 -1381.68912353355 1.000484291916 -1382.55334833695 -0.864224803406 -1382.97539680163 -0.422048464676 -1382.98484197064 -0.009445169007 -1383.02654452898 -0.041702558345 -1383.02986840007 -0.003323871088 -1383.03093205629 -0.001063656219 -1383.03107099002 -0.000138933730 -1383.03109849584 -0.000027505818 -1383.03110239113 -0.000003895294 -1383.03120247248 -0.000100081349 -1383.03120230219 0.000000170285 -1383.03120248511 -0.000000182911 -1383.03120270308 -0.000000217971 -1383.03120273007 -0.000000026992 -1383.03120273270 -0.000000002631 -1383.03120273282 -0.000000000121 -1383.03120273283 -0.000000000014 -1383.03120273285 -0.000000000018 -1383.03120273 20 1.378176357416e+03 -5.553415244375e+03 1.645367226145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 5.36D+02 1.27D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 1.46D+02 2.26D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.04D+00 1.36D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 1.49D-03 5.63D-03. 63 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 4.80D-07 7.31D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 3.90D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 4.16D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.840 21.593 165.420 -9.187 12.050 78.491 447.386 57.115 367.484 -24.940 52.774 132.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.800S 2018-02-19T14:57:30.000+01:00 -88.14104 -88.13109 -18.73875 -14.04062 -14.03634 -14.01625 -10.01125 -10.00527 -9.96673 -9.96323 -9.95457 -9.93559 -9.92906 -9.92862 -9.92658 -7.74208 -7.73182 -5.76423 -5.76001 -5.75534 -5.75270 -5.74966 -5.74116 -0.95565 -0.91677 -0.88731 -0.79910 -0.76732 -0.75249 -0.73011 -0.69484 -0.68218 -0.64001 -0.57504 -0.56205 -0.54524 -0.52289 -0.47833 -0.46541 -0.45786 -0.45576 -0.44576 -0.43830 -0.41236 -0.40345 -0.40006 -0.38179 -0.37314 -0.35086 -0.34895 -0.34454 -0.33364 -0.32254 -0.31021 -0.28831 -0.26880 -0.26501 -0.23063 -0.22793 -0.22035 -0.20882 -0.20175 -0.08579 -0.06328 -0.05709 -0.04720 -0.02763 -0.00871 0.00649 0.05623 0.06477 0.08413 0.09799 0.10542 0.11737 0.12211 0.12645 0.13075 0.13613 0.14871 0.15563 0.16558 0.18745 0.19875 0.21179 0.23044 0.23917 0.25335 0.25880 0.26904 0.27841 0.29409 0.30545 0.30928 0.31734 0.32570 0.33319 0.33913 0.34443 0.34712 0.35950 0.36366 0.37311 0.38377 0.38631 0.39066 0.40390 0.40544 0.41237 0.41836 0.44729 0.46362 0.47004 0.47871 0.48900 0.49255 0.49636 0.50188 0.51595 0.54311 0.56786 0.57163 0.58906 0.59311 0.59976 0.60652 0.62250 0.63142 0.66411 0.67232 0.68931 0.70108 0.73231 0.75955 0.78360 0.82003 0.82771 0.85814 0.87886 0.89193 0.91537 0.93126 0.93405 0.94672 0.95400 0.97277 0.98772 0.99876 1.04005 1.08870 1.11203 1.12364 1.14015 1.17366 1.24169 1.27475 1.31066 1.38498 1.43255 1.47734 1.64244 5.06731 5.08083 5.09932 5.11711 5.17387 5.21407 7.38975 7.51246 22.27224 22.39598 22.42636 22.51453 22.55144 22.57771 22.62540 22.64442 22.75100 31.40342 31.46547 31.52826 41.53893 191.64140 191.78698 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 S S O N N N C C C C C C C C C H H H H H H H H H 0.309309 0.317265 -0.263400 -0.064491 -0.356322 -0.511233 -0.351964 0.420040 -0.495625 -0.274909 -0.339535 -0.236427 -0.204192 -0.763421 0.244993 0.249408 0.256896 0.295609 0.297931 0.235259 0.235415 0.394074 0.300323 0.304997 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 S O N N N C C C C C C C C C 0.309309 0.317265 -0.263400 -0.064491 0.037752 0.094087 -0.351964 0.420040 -0.495625 -0.025501 -0.082639 -0.001168 0.031223 -0.169882 0.244993 0.00000 1.61183406e+00 2.98944903e-01 4.67117530e-01 2.35840412e+02 2.15931943e+01 1.65419916e+02 -9.18651783e+00 1.20501168e+01 7.84909687e+01 -32.1542 -9.8345 -6.2203 0.0004 0.0019 0.0023 1.8242 33.5994 49.3371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.0816 33.5333 49.2696 70.8240 104.6724 124.9198 139.0055 188.3893 209.7853 245.4889 285.4457 290.9194 347.7169 381.7188 392.7598 428.4041 486.7242 508.8837 538.3858 579.0085 580.4991 626.3064 665.5835 679.1963 728.6550 730.9918 764.9907 771.5671 833.9498 837.6022 862.8730 874.8639 928.1957 944.7877 946.8223 986.2722 1017.8311 1041.2721 1116.1125 1121.5676 1170.7051 1181.5644 1224.4649 1240.9824 1272.2340 1276.4771 1289.4692 1378.2413 1410.3548 1430.3111 1443.5920 1455.1193 1510.6810 1571.2317 1600.0608 1626.5720 1674.7233 3049.8388 3140.2776 3142.3973 3153.3911 3166.6120 3177.0772 3272.0616 3387.5442 3502.4498 2.1622 4.7610 4.4457 4.2692 5.4617 4.6160 3.0834 5.9672 5.5553 3.6055 5.6627 6.2602 9.0804 8.1179 3.0024 3.1282 8.7865 6.2804 7.3920 5.0242 8.2627 8.5758 5.6585 7.2842 3.7469 3.5270 1.5046 1.7509 1.2535 5.0583 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