Gaussian 09 GINC-KIMIK2075 CBGUSER 000205673 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12632.inp" -scrdir="/scratch/" chk=000205673.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 000205673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 7 9 9 5 9 10 14 6 15 16 7 8 11 12 17 14 18 19 13 20 13 21 22 1.3928 1.397 1.2076 1.4911 1.4056 1.4833 1.154 1.4994 1.1191 1.1179 1.4 1.4021 1.4011 1.3964 1.0898 1.4647 1.1291 1.1212 1.3943 1.0894 1.4029 1.0892 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 3 3 3 6 6 15 5 5 7 1 1 6 6 6 12 1 1 2 3 3 3 14 14 18 7 7 13 8 8 13 11 11 12 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 9 10 10 6 15 16 15 16 16 7 8 8 6 11 11 12 17 17 2 3 3 14 18 19 18 19 19 13 20 20 13 21 21 12 22 22 120.9931 122.9227 115.8886 116.705 111.4813 110.561 107.4768 109.5649 110.3907 107.2613 120.3921 121.6398 117.9616 122.1909 114.7695 123.0368 120.1126 119.9191 119.9683 116.2494 118.1329 125.3943 112.824 109.0185 108.6142 109.5124 110.0276 106.6484 117.7598 120.0182 122.222 120.6169 119.7566 119.6265 120.512 119.647 119.8409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 14 14 10 10 15 15 -1 -2 180.1471 estimate D2E/DX2|estimate D2E/DX2 180.3799 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 9 9 9 10 10 10 5 5 10 10 5 5 5 9 9 9 3 3 15 15 16 16 5 5 8 8 5 5 7 7 1 1 6 6 6 6 17 17 7 7 20 20 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 7 7 9 9 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 11 2 3 6 15 16 6 15 16 1 2 1 2 14 18 19 14 18 19 7 8 7 8 7 8 1 11 1 11 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 6.5787 -174.0214 177.2879 2.4225 23.6896 -98.4491 144.7843 179.1041 56.9654 -59.8012 -18.6535 166.9972 -173.8826 11.7681 -62.1121 175.9924 60.1522 94.8752 -27.0203 -142.8606 -14.0946 166.8559 108.6167 -70.4327 -133.4743 47.4763 0.246 -179.104 179.3298 -0.0202 178.963 -0.9432 -0.1087 179.9851 -179.2387 0.6747 0.1555 -179.9311 0.1 -179.9209 -179.9938 -0.0148 -0.1631 179.8914 179.9255 -0.0199 0.0403 179.9857 -179.9388 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4692 LenP2D= 16483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.85D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00294 0.00847 0.01213 0.01556 0.01663 0.02028 0.02078 0.02085 0.02100 0.02108 0.02117 0.02130 0.04531 0.05393 0.06141 0.06612 0.06808 0.07184 0.08648 0.09864 0.11239 0.15979 0.15985 0.16000 0.16010 0.16084 0.16234 0.21999 0.22375 0.22810 0.23579 0.24205 0.24301 0.24551 0.25132 0.26994 0.30734 0.31517 0.31613 0.31682 0.31856 0.32131 0.34404 0.34725 0.34858 0.34913 0.34939 0.35250 0.39891 0.41767 0.42611 0.44636 0.45446 0.45807 0.45974 0.47370 0.48403 0.92248 1.28515 RFO step: Lambda=-2.67470708D-08. 1 2 3 0.00150624 0.00000120 0.00000000 0.00000949 0.00000948 0.00000948 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.68933 2.67573 2.35938 2.80337 2.63406 2.78341 2.25367 2.85952 2.10088 2.09260 2.66320 2.67078 2.66108 2.66835 2.07236 2.80325 2.08717 2.09242 2.66567 2.06665 2.67626 2.06843 2.06888 2.11423 2.18647 2.03823 2.04043 1.94338 1.91081 1.88565 1.93031 1.92503 1.86654 2.08103 2.13562 2.06606 2.11871 2.03218 2.13219 2.10393 2.08467 2.09457 2.07422 2.03157 2.17721 1.96733 1.87975 1.91990 1.90721 1.89468 1.89371 2.07238 2.08037 2.13043 2.09325 2.09331 2.09662 2.09851 2.08725 2.09742 3.12990 3.15308 0.24720 -2.90941 2.96148 -0.16020 0.43748 -1.70247 2.55393 -2.91425 1.22897 -0.79781 -0.20349 2.95933 -3.13470 0.02812 -1.03473 -3.13991 1.08243 1.91470 -0.19047 -2.25131 -0.32936 2.84567 1.79934 -1.30881 -2.42266 0.75238 0.02370 -3.10201 3.13319 0.00747 3.09907 -0.03689 -0.00935 3.13787 -3.12651 0.01599 -0.00006 -3.14074 0.00395 -3.13867 3.13988 -0.00275 -0.00557 3.14006 3.13509 -0.00247 0.00367 3.14120 -3.13689 0.00064 0.00005 -0.00007 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00020 0.00004 -0.00002 0.00006 -0.00010 -0.00008 -0.00004 0.00001 0.00006 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00016 0.00022 -0.00015 0.00003 0.00024 -0.00012 0.00007 -0.00015 0.00001 -0.00007 0.00022 -0.00014 -0.00008 0.00009 -0.00015 0.00006 0.00003 0.00000 -0.00004 -0.00010 0.00018 -0.00008 0.00003 -0.00002 0.00014 -0.00006 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00238 -0.00219 0.00178 0.00179 -0.00277 -0.00267 -0.00257 -0.00201 -0.00190 -0.00180 0.00090 0.00091 0.00014 0.00016 -0.00020 -0.00012 -0.00021 0.00051 0.00059 0.00051 0.00209 0.00207 0.00201 0.00199 0.00183 0.00182 0.00023 0.00003 0.00025 0.00005 0.00004 0.00003 0.00002 0.00001 -0.00026 -0.00026 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00009 0.00003 0.00008 0.00005 -0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00008 -0.00003 0.00001 -0.00003 -0.00005 0.00003 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00005 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00009 0.00004 -0.00013 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00007 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00003 0.00005 -0.00008 -0.00006 0.00012 0.00010 0.00013 0.00011 0.00009 0.00012 -0.00002 -0.00001 -0.00002 -0.00001 0.00015 0.00009 0.00015 0.00014 0.00008 0.00013 -0.00015 -0.00012 -0.00016 -0.00013 -0.00011 -0.00007 0.00008 0.00006 0.00005 0.00003 -0.00009 -0.00005 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00013 -0.00030 0.00005 -0.00003 0.00007 -0.00013 -0.00006 -0.00003 0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00020 0.00021 -0.00007 0.00000 0.00030 -0.00016 0.00001 -0.00013 0.00003 -0.00005 0.00025 -0.00013 -0.00012 0.00006 -0.00017 0.00012 0.00004 0.00001 -0.00004 -0.00002 0.00024 -0.00022 0.00005 0.00002 0.00013 -0.00005 -0.00011 -0.00006 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00235 -0.00214 0.00170 0.00173 -0.00265 -0.00257 -0.00243 -0.00190 -0.00182 -0.00168 0.00086 0.00089 0.00012 0.00015 -0.00005 -0.00004 -0.00006 0.00066 0.00067 0.00065 0.00194 0.00196 0.00185 0.00187 0.00172 0.00174 0.00032 0.00010 0.00030 0.00008 -0.00004 -0.00002 -0.00003 0.00000 -0.00029 -0.00028 -0.00008 -0.00007 -0.00002 -0.00005 -0.00004 -0.00007 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00008 0.00005 0.00011 2.68947 2.67543 2.35943 2.80334 2.63413 2.78329 2.25362 2.85949 2.10089 2.09264 2.66318 2.67080 2.66106 2.66834 2.07236 2.80332 2.08718 2.09243 2.66569 2.06664 2.67624 2.06843 2.06888 2.11442 2.18667 2.03816 2.04043 1.94368 1.91065 1.88566 1.93018 1.92506 1.86649 2.08128 2.13549 2.06595 2.11877 2.03201 2.13231 2.10397 2.08468 2.09453 2.07420 2.03181 2.17699 1.96739 1.87977 1.92004 1.90716 1.89457 1.89365 2.07235 2.08039 2.13044 2.09328 2.09327 2.09663 2.09848 2.08727 2.09743 3.12988 3.15312 0.24485 -2.91155 2.96318 -0.15847 0.43484 -1.70505 2.55150 -2.91615 1.22715 -0.79949 -0.20262 2.96022 -3.13458 0.02827 -1.03479 -3.13995 1.08237 1.91536 -0.18980 -2.25067 -0.32743 2.84763 1.80119 -1.30694 -2.42094 0.75412 0.02402 -3.10191 3.13348 0.00755 3.09903 -0.03691 -0.00938 3.13787 -3.12680 0.01571 -0.00014 -3.14081 0.00393 -3.13872 3.13984 -0.00282 -0.00554 3.14003 3.13511 -0.00251 0.00369 3.14128 -3.13684 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.006003 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068275e-08 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 1 1 2 3 3 3 4 5 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 7 9 9 5 9 10 14 6 15 16 7 8 11 12 17 14 18 19 13 20 13 21 22 1.4231 1.4159 1.2485 1.4835 1.3939 1.4729 1.1926 1.5132 1.1117 1.1074 1.4093 1.4133 1.4082 1.412 1.0966 1.4834 1.1045 1.1073 1.4106 1.0936 1.4162 1.0946 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 9 3 3 3 6 6 15 5 5 7 1 1 6 6 6 12 1 1 2 3 3 3 14 14 18 7 7 13 8 8 13 11 11 12 1 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 9 10 10 6 15 16 15 16 16 7 8 8 6 11 11 12 17 17 2 3 3 14 18 19 18 19 19 13 20 20 13 21 21 12 22 22 121.1363 125.2752 116.7818 116.908 111.3474 109.4812 108.0399 110.5984 110.2961 106.945 119.2342 122.3622 118.3767 121.3929 116.4355 122.1657 120.5462 119.4428 120.0102 118.8439 116.4002 124.7451 112.7198 107.7017 110.0022 109.2753 108.5572 108.5015 118.7388 119.1963 122.0649 119.9342 119.9381 120.1277 120.2359 119.5906 120.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 4 14 10 15 -1 179.3303 -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 9 9 7 7 9 9 9 10 10 10 5 5 10 10 5 5 5 9 9 9 3 3 15 15 16 16 5 5 8 8 5 5 7 7 1 1 6 6 6 6 17 17 7 7 20 20 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 7 7 9 9 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 11 2 3 6 15 16 6 15 16 1 2 1 2 14 18 19 14 18 19 7 8 7 8 7 8 1 11 1 11 12 17 12 17 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 14.1633 -166.6969 169.6804 -9.179 25.066 -97.5446 146.3293 -166.9743 70.4151 -45.7111 -11.6589 169.557 -179.6049 1.611 -59.2859 -179.9035 62.0189 109.7045 -10.9132 -128.9908 -18.8711 163.045 103.0946 -74.9892 -138.8081 43.108 1.3578 -177.7323 179.5183 0.4282 177.5638 -2.1135 -0.5358 179.7869 -179.1359 0.916 -0.0033 -179.9514 0.2263 -179.8328 179.9018 -0.1573 -0.3192 179.9122 179.6272 -0.1413 0.2102 179.9775 -179.7306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.214077 0.000000 2.403943 2.323860 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13231 0.85930 0.95144 0.88338 1.00380 1.18766 1.26538 0.13732 0.36027 0.44803 1.13245 0.85922 0.97448 0.82885 1.19706 1.14339 1.07364 0.32598 0.28401 0.37501 1.15921 0.83113 0.82069 0.69599 0.93570 0.93747 1.19541 0.13387 0.06494 0.41525 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0.51700 0.24283 3.2767 3.4460 -2.8986 5.5690 -80.0517 -85.7234 -82.8680 0.0575 12.4079 -5.1781 2.8293 -2.8424 0.0131 0.0575 12.4079 -5.1781 72.0568 17.6498 -1.0028 32.3478 -21.6726 -32.5413 -7.5718 -8.7314 -4.4666 11.4626 -2795.9094 -846.4867 -221.3291 115.2366 171.9539 1.3174 -33.7349 -1.5101 -24.0265 -633.3435 -563.9792 -176.4555 -66.6654 14.4188 14.2545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295520 0.000000 2.388076 2.342100 0.000000 5.507993 4.705842 3.514774 0.000000 2.891725 3.706411 1.483479 3.809486 0.000000 2.470009 4.150843 2.474828 5.241440 1.513194 0.000000 1.423135 3.589753 2.778762 5.898718 2.521686 1.409307 0.000000 3.742815 5.554645 3.792666 6.208417 2.564507 1.413315 2.424226 0.000000 1.415938 1.248532 1.393882 4.422957 2.555766 2.904707 2.472666 4.311908 0.000000 3.728479 2.787101 1.472920 2.675922 2.517805 3.821731 4.249692 5.017606 2.443497 0.000000 2.406793 4.677333 4.176349 7.269135 3.835179 2.466206 1.408185 2.831165 3.711306 5.642488 0.000000 4.223033 6.323550 4.911540 7.522770 3.855827 2.453524 2.800875 1.412028 5.131151 6.244293 2.451012 0.000000 3.701899 5.955475 5.062403 7.981169 4.349032 2.837042 2.425491 2.448520 4.888064 6.503334 1.410612 1.416216 0.000000 4.609538 3.732973 2.461255 1.192593 3.023654 4.474664 5.059819 5.558840 3.424716 1.483416 6.461783 6.860892 7.243159 0.000000 3.463714 4.184754 2.129953 3.269183 1.111735 2.170117 3.145928 2.990751 3.126983 2.871158 4.391423 4.272993 4.837783 2.805638 0.000000 3.816380 4.425879 2.108174 3.975897 1.107357 2.162977 3.346444 2.781398 3.364824 2.665462 4.561354 4.153399 4.875501 3.196108 1.783201 0.000000 4.636894 6.216335 4.184583 6.109026 2.781481 2.173435 3.419606 1.096646 4.976933 5.187297 3.927811 2.178401 3.442823 5.568582 3.041319 2.642592 0.000000 3.866060 2.269996 2.092529 3.220515 3.432843 4.557925 4.692320 5.847795 2.456660 1.104483 6.028900 6.972996 7.047438 2.121817 3.823131 3.681950 6.138083 0.000000 4.406681 3.627398 2.123971 3.201486 2.809704 4.100914 4.716213 5.114865 3.227650 1.107263 6.067034 6.382488 6.785010 2.114717 3.320320 2.504437 5.133165 1.795013 0.000000 2.595047 4.728211 4.758073 7.888393 4.685113 3.443694 2.163670 3.924338 3.991530 6.190979 1.093627 3.455059 2.196316 7.059365 5.231971 5.472496 5.020949 6.406412 6.696104 0.000000 5.317525 7.405141 5.897877 8.328010 4.737609 3.443002 3.895438 2.175904 6.203738 7.170535 3.442330 1.094565 2.181711 7.727078 5.077423 4.884917 2.506780 7.953976 7.225184 4.364251 0.000000 4.575958 6.841545 6.120288 9.054161 5.443684 3.931844 3.419037 3.441538 5.844614 7.568517 2.171085 2.182394 1.094803 8.323679 5.909315 5.953606 4.348747 8.069669 7.849821 2.531935 2.515872 0.000000 1.4302501 0.4464577 0.3575179 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4681 LenP2D= 16400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.712521889810 -644.540925255931 0.171596633879 -644.899172888914 -0.358247632984 -644.949852006961 -0.050679118046 -644.959248260197 -0.009396253237 -644.963448624731 -0.004200364534 -644.964157292223 -0.000708667493 -644.964180794300 -0.000023502077 -644.964185608755 -0.000004814455 -644.964086793027 0.000098815729 -644.964086825186 -0.000000032160 -644.964086955124 -0.000000129938 -644.964087020397 -0.000000065273 -644.964087035593 -0.000000015196 -644.964087036650 -0.000000001057 -644.964087036654 -0.000000000005 -644.964087036705 -0.000000000051 -644.964087037 17 6.424383733007e+02 -3.152039162535e+03 1.040594603971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28913404e+00 1.35576513e+00 -1.14039571e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000459391 -0.002017146 0.002738869 -0.048352027 -0.042989588 -0.000233351 0.001769363 0.002283977 0.010151726 -0.037993097 0.037377092 0.069954566 -0.009620503 0.005453831 -0.005189168 -0.000512608 -0.000311548 -0.002254558 0.007211231 -0.001333011 0.001123036 -0.001966991 0.004664102 -0.000972862 0.022356601 0.033020123 -0.008981332 0.002078672 -0.012781969 -0.020711533 -0.000193472 -0.001092452 0.000195984 0.009405269 0.007803421 0.000447237 0.011967610 -0.003092261 0.002062886 0.032659384 -0.032673936 -0.063345016 -0.001184078 -0.002478114 -0.003537508 0.000323565 -0.002682061 0.005530118 -0.001295397 0.004222932 -0.000905579 0.008936905 0.010987629 0.005243394 0.000179702 -0.003789449 0.008026932 -0.000911741 -0.002512494 0.000245555 0.002813171 0.002651716 -0.000030157 0.002787833 -0.000710793 0.000440762 0.069954566 0.018014162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.974473638760 -644.974591306519 -0.000117667759 -644.974589216434 0.000002090085 -644.974592138760 -0.000002922326 -644.974551608979 0.000040529780 -644.974551173885 0.000000435095 -644.974551827348 -0.000000653463 -644.974551859325 -0.000000031977 -644.974551907474 -0.000000048149 -644.974551908364 -0.000000000890 -644.974551908401 -0.000000000036 -644.974551908420 -0.000000000019 -644.974551908419 0.000000000001 -644.974551908 13 6.418946644403e+02 -3.134442860349e+03 1.032103020253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -18.830478 -18.764889 -14.074816 -14.037972 -10.070684 -10.001127 -9.991428 -9.979293 -9.969634 -9.948073 -9.934033 -9.930246 -9.928910 -9.927360 -1.037998 -0.962580 -0.903724 -0.856406 -0.807280 -0.743199 -0.713516 -0.701429 -0.662876 -0.607692 -0.579697 -0.539314 -0.528695 -0.497555 -0.483453 -0.456801 -0.447796 -0.431538 -0.425923 -0.414177 -0.405707 -0.395062 -0.385220 -0.361703 -0.352791 -0.341328 -0.324949 -0.320838 -0.317415 -0.310109 -0.302979 -0.253223 -0.250978 -0.240200 -0.226402 -0.064969 -0.062149 -0.045894 -0.029684 -0.022780 0.036457 0.050975 0.065813 0.072068 0.082415 0.095908 0.119167 0.121665 0.124544 0.128636 0.136932 0.141601 0.145731 0.168590 0.172142 0.191370 0.200919 0.204673 0.216717 0.229478 0.244044 0.257870 0.267151 0.272168 0.286314 0.300647 0.303734 0.312899 0.320147 0.329105 0.335446 0.346167 0.349060 0.360773 0.363871 0.377806 0.381230 0.389038 0.392162 0.402893 0.406494 0.425554 0.443897 0.456412 0.463943 0.487850 0.496773 0.501487 0.519469 0.573509 0.585175 0.587658 0.594744 0.607309 0.639412 0.662651 0.682174 0.699059 0.706402 0.721380 0.750617 0.774016 0.810143 0.841188 0.850364 0.864624 0.877764 0.888532 0.919534 0.933002 0.950449 0.978491 0.999844 1.015694 1.064475 1.089446 1.105064 1.120147 1.152798 1.186843 1.209010 1.268546 1.285711 1.327812 1.432796 1.445154 1.622989 1.721406 22.265778 22.360198 22.428363 22.501941 22.553642 22.563228 22.589024 22.640024 22.653345 22.756207 31.435314 31.465931 41.493331 41.535716 29.114805 29.117194 22.046947 22.047835 15.959033 15.957748 15.954939 15.957304 15.949647 15.953746 15.955055 15.956060 15.954455 15.956013 2.420522 2.672589 2.023894 2.248219 1.590603 1.560658 1.775329 1.702621 1.657244 1.858450 1.513222 1.456538 1.650002 1.416827 1.277500 1.328494 1.330009 1.214543 1.504103 1.342113 1.432039 1.316831 2.341967 1.352091 1.630224 1.620809 1.791791 1.685520 1.746041 1.596977 1.724732 1.948709 1.871566 1.808969 1.654803 1.488576 1.652657 1.841076 1.744501 2.276601 1.906372 2.157255 1.816432 1.670328 1.539710 1.709361 1.293485 1.338179 1.407952 1.610801 1.399312 1.233628 1.631131 1.892350 1.397613 1.912529 1.319838 1.231078 1.292060 1.441497 1.523859 1.764637 1.510267 1.483179 1.621450 1.408492 1.670431 1.572213 1.587453 1.856822 1.602287 1.712664 1.802190 2.151688 1.692635 1.711151 2.049123 1.852046 1.864938 2.159188 1.808603 2.150469 1.507402 1.597922 2.422229 1.981600 2.398492 1.647521 2.609888 2.111142 2.198711 2.021929 2.457546 2.774201 2.034963 2.069251 2.877140 2.500305 2.399371 2.820464 2.647720 2.836181 2.727999 2.927504 3.297215 2.872920 2.881323 2.994495 2.966832 2.891578 2.938393 2.903616 2.951086 2.996332 2.661915 2.738032 2.958535 2.671637 2.789126 2.797242 3.080882 2.830160 3.372606 3.345471 3.557517 2.916283 5.108630 5.417091 57.406964 57.397370 57.414804 57.408843 57.403587 57.390593 57.400271 57.395564 57.392294 57.383496 80.072497 80.062614 105.848377 105.841741 6.418946644403D+02 PT1633.300S 2017-11-15T17:55:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.228910 -0.194095 -0.189656 0.034221 -0.441898 0.339387 0.129187 -0.358839 0.203763 -0.406363 -0.353070 -0.245378 -0.206610 -0.130411 0.259206 0.236826 0.240509 0.298169 0.265297 0.271974 0.236526 0.240166 0.00000 -10.00113 -9.99143 -9.97929 -9.96963 -9.94807 -9.93403 -9.93025 -9.92891 -9.92736 -1.03800 -0.96258 -0.90372 -0.85641 -0.80728 -0.74320 -0.71352 -0.70143 -0.66288 -0.60769 -0.57970 -0.53931 -0.52869 -0.49755 -0.48345 -0.45680 -0.44780 -0.43154 -0.42592 -0.41418 -0.40571 -0.39506 -0.38522 -0.36170 -0.35279 -0.34133 -0.32495 -0.32084 -0.31742 -0.31011 -0.30298 -0.25322 -0.25098 -0.24020 -0.22640 -0.06497 -0.06215 -0.04589 -0.02968 -0.02278 0.03646 0.05097 0.06581 0.07207 0.08241 0.09591 0.11917 0.12167 0.12454 0.12864 0.13693 0.14160 0.14573 0.16859 0.17214 0.19137 0.20092 0.20467 0.21672 0.22948 0.24404 0.25787 0.26715 0.27217 0.28631 0.30065 0.30373 0.31290 0.32015 0.32911 0.33545 0.34617 0.34906 0.36077 0.36387 0.37781 0.38123 0.38904 0.39216 0.40289 0.40649 0.42555 0.44390 0.45641 0.46394 0.48785 0.49677 0.50149 0.51947 0.57351 0.58517 0.58766 0.59474 0.60731 0.63941 0.66265 0.68217 0.69906 0.70640 0.72138 0.75062 0.77402 0.81014 0.84119 0.85036 0.86462 0.87776 0.88853 0.91953 0.93300 0.95045 0.97849 0.99984 1.01569 1.06448 1.08945 1.10506 1.12015 1.15280 1.18684 1.20901 1.26855 1.28571 1.32781 1.43280 1.44515 1.62299 1.72141 22.26578 22.36020 22.42836 22.50194 22.55364 22.56323 22.58902 22.64002 22.65335 22.75621 31.43531 31.46593 41.49333 41.53572 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 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 -18.83048 -18.76489 -14.07482 -14.03797 -10.07068 -10.00113 -9.99143 -9.97929 -9.96963 -9.94807 -9.93403 -9.93025 -9.92891 -9.92736 -1.03800 -0.96258 -0.90372 -0.85641 -0.80728 -0.74320 -0.71352 -0.70143 -0.66288 -0.60769 -0.57970 -0.53931 -0.52869 -0.49755 -0.48345 -0.45680 -0.44780 -0.43154 -0.42592 -0.41418 -0.40571 -0.39506 -0.38522 -0.36170 -0.35279 -0.34133 -0.32495 -0.32084 -0.31742 -0.31011 -0.30298 -0.25322 -0.25098 -0.24020 -0.22640 -0.06497 -0.06215 -0.04589 -0.02968 -0.02278 0.03646 0.05097 0.06581 0.07207 0.08241 0.09591 0.11917 0.12167 0.12454 0.12864 0.13693 0.14160 0.14573 0.16859 0.17214 0.19137 0.20092 0.20467 0.21672 0.22948 0.24404 0.25787 0.26715 0.27217 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 1.13235 0.85930 0.95122 0.89446 0.99251 1.18820 1.25402 0.15726 0.36986 0.44858 1.13253 0.85916 0.97704 0.85150 1.16338 1.13876 1.07834 0.33420 0.30640 0.39151 1.15915 0.83120 0.81776 0.67730 0.95739 0.94223 1.18825 0.15608 0.05689 0.39760 1.16048 0.82957 0.95759 0.75474 0.87148 0.89498 0.93125 0.20176 0.20639 0.19114 1.17427 0.81418 0.72941 0.68705 0.85768 0.83276 0.96477 0.05716 0.10251 0.22071 1.17429 0.81401 0.74968 0.38381 0.89853 0.90739 0.81543 -0.11663 -0.19001 0.22052 1.17442 0.81384 0.76881 0.36802 0.85255 0.85189 0.83814 -0.03828 0.02780 0.20420 1.17438 0.81408 0.75134 0.55576 0.91381 0.93138 0.77070 0.02899 0.17754 0.24305 1.17447 0.81437 0.79441 0.14089 0.81298 0.87070 0.79526 0.10734 0.10421 0.15691 1.17424 0.81427 0.73338 0.66552 0.79584 0.97816 0.89949 0.04797 0.16295 0.13080 1.17435 0.81408 0.75243 0.54439 0.89822 0.95129 0.77644 0.04217 0.15388 0.23581 1.17440 0.81417 0.75432 0.52638 0.92353 0.92022 0.76488 0.07621 0.05056 0.23682 1.17442 0.81417 0.75681 0.53083 0.93891 0.90838 0.75446 0.12852 -0.03510 0.23616 1.17466 0.81386 0.79059 0.31296 0.82702 0.82064 0.85661 0.17946 0.18300 0.15203 0.50818 0.22401 0.51214 0.24952 0.51466 0.24862 0.49428 0.20216 0.50498 0.22243 0.50960 0.22295 0.51491 0.24972 0.51460 0.24636 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 O O N N C C C C C C C C C C H H H H H H H H -0.247776 -0.232827 -0.183851 0.000626 -0.440507 0.342976 0.138601 -0.361016 0.228474 -0.402639 -0.343065 -0.241494 -0.207560 -0.110841 0.267819 0.238349 0.236720 0.303566 0.272582 0.267454 0.235378 0.239032 0.00000 1.52966248e+00 1.31847821e+00 -1.01782502e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8880 3.3512 -2.5871 5.7481 -82.3499 -87.7263 -81.8854 1.5010 10.5129 -4.8646 1.6373 -3.7391 2.1018 1.5010 10.5129 -4.8646 97.8649 14.6183 3.6059 41.4734 -30.9741 -29.2901 -11.7685 -7.9956 -2.7623 11.5362 -2962.2264 -910.6473 -182.9169 180.0044 131.0839 32.9592 -38.8973 -21.7241 -20.8424 -686.6628 -565.3192 -180.9273 -68.9891 7.7925 16.2661 0 -644.9745519 5.288E-9 2.973E-5 1.2173168,-2.7799611,1.5626443,1.1159469,7.8160608,-3.6166875 C01 [X(C10H8N2O2)] 1.5296625 1.3184782 -1.017825 @ -0.000100254 -0.000021389 -0.000038963 -0.000022354 -0.000004430 -0.000009999 -0.000068370 0.000035283 -0.000032333 0.000026078 -0.000025421 -0.000032719 0.000026740 -0.000022970 0.000000311 -0.000028083 0.000010093 -0.000002710 0.000073473 0.000052069 0.000008212 -0.000002953 -0.000003653 -0.000000280 0.000117721 -0.000023577 0.000041522 0.000054709 -0.000007337 0.000004397 -0.000028208 -0.000027481 0.000004443 0.000004708 -0.000016791 0.000010632 0.000008442 0.000018494 -0.000005105 -0.000041449 0.000029382 0.000038126 -0.000003789 -0.000001738 0.000006477 -0.000005043 0.000000570 0.000005249 0.000003496 -0.000000025 0.000004672 -0.000005927 0.000001726 -0.000003766 -0.000009475 0.000003409 -0.000000047 0.000001329 0.000002650 -0.000002913 -0.000000668 0.000001117 0.000002311 -0.000000123 0.000000018 0.000002485 180.11919999999992 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000205673 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5588.inp" -scrdir="/scratch/" chk=000205673-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 000205673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000030 0.015182 0.004288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721280e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.4706060757 156 368 156 49 49 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 22 22 22 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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295520 0.000000 2.388076 2.342100 0.000000 5.507992 4.705842 3.514774 0.000000 2.891726 3.706412 1.483480 3.809487 0.000000 2.470009 4.150843 2.474828 5.241440 1.513194 0.000000 1.423135 3.589752 2.778762 5.898717 2.521685 1.409306 0.000000 3.742816 5.554645 3.792667 6.208417 2.564506 1.413315 2.424226 0.000000 1.415938 1.248532 1.393882 4.422957 2.555767 2.904707 2.472666 4.311908 0.000000 3.728480 2.787102 1.472920 2.675922 2.517805 3.821731 4.249692 5.017607 2.443497 0.000000 2.406794 4.677332 4.176349 7.269135 3.835179 2.466206 1.408185 2.831165 3.711306 5.642489 0.000000 4.223033 6.323550 4.911541 7.522770 3.855827 2.453524 2.800876 1.412028 5.131152 6.244294 2.451012 0.000000 3.701899 5.955475 5.062403 7.981169 4.349031 2.837042 2.425491 2.448520 4.888063 6.503334 1.410612 1.416216 0.000000 4.609538 3.732974 2.461256 1.192592 3.023655 4.474665 5.059819 5.558841 3.424717 1.483416 6.461783 6.860893 7.243159 0.000000 3.463714 4.184754 2.129954 3.269183 1.111736 2.170118 3.145928 2.990751 3.126984 2.871158 4.391423 4.272993 4.837783 2.805638 0.000000 3.816380 4.425879 2.108174 3.975897 1.107356 2.162976 3.346443 2.781397 3.364824 2.665462 4.561354 4.153399 4.875500 3.196109 1.783201 0.000000 4.636894 6.216336 4.184584 6.109026 2.781480 2.173435 3.419605 1.096646 4.976933 5.187297 3.927811 2.178401 3.442822 5.568583 3.041319 2.642592 0.000000 3.866060 2.269997 2.092529 3.220515 3.432844 4.557925 4.692320 5.847795 2.456660 1.104483 6.028900 6.972996 7.047438 2.121817 3.823131 3.681950 6.138084 0.000000 4.406681 3.627398 2.123970 3.201486 2.809704 4.100913 4.716212 5.114866 3.227649 1.107262 6.067034 6.382489 6.785009 2.114718 3.320320 2.504438 5.133165 1.795013 0.000000 2.595048 4.728211 4.758074 7.888392 4.685113 3.443693 2.163670 3.924338 3.991530 6.190980 1.093626 3.455059 2.196315 7.059365 5.231971 5.472496 5.020949 6.406412 6.696104 0.000000 5.317525 7.405141 5.897877 8.328010 4.737608 3.443002 3.895437 2.175904 6.203738 7.170536 3.442330 1.094564 2.181710 7.727078 5.077423 4.884917 2.506780 7.953976 7.225183 4.364251 0.000000 4.575959 6.841545 6.120289 9.054161 5.443684 3.931844 3.419038 3.441538 5.844615 7.568517 2.171086 2.182394 1.094803 8.323680 5.909315 5.953606 4.348747 8.069670 7.849821 2.531936 2.515871 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,13,8,11,14,10,5,6,7,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.2,8.3,9.3,10.3,11.1,13.1/rA:22OO1NN1CC3C3C3C3CC3C3C3C2HHHHHHHH/rB:;;;s3;s5;s1s6;s6;s1s2s3;s3;s7;s8;s11s12;s4s10;s5;s5;s8;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4302498 0.4464577 0.3575179 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= 5050 NPrTT= 26424 LenC2= 4681 LenP2D= 16400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.729729804802 -644.492882973405 0.236846831398 -644.829702153581 -0.336819180176 -644.961981214318 -0.132279060737 -644.960983931588 0.000997282730 -644.973627049348 -0.012643117760 -644.974550099189 -0.000923049841 -644.974604775776 -0.000054676587 -644.974622376567 -0.000017600790 -644.974624396816 -0.000002020250 -644.974546747261 0.000077649555 -644.974546537019 0.000000210242 -644.974546985292 -0.000000448273 -644.974547021127 -0.000000035835 -644.974547045731 -0.000000024604 -644.974547047558 -0.000000001827 -644.974547047702 -0.000000000144 -644.974547047706 -0.000000000003 -644.974547047731 -0.000000000026 -644.974547048 19 6.418947177959e+02 -3.134442934760e+03 1.032103063841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 2.70D+02 9.20D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 9.06D+01 1.90D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 6.75D-01 7.08D-02. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 5.69D-04 2.59D-03. 51 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 1.03D-07 2.75D-05. 12 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 1.27D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.67D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.158 -1.815 125.014 0.386 -2.288 66.780 277.395 -7.012 270.384 5.619 -5.608 118.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.100S 2017-11-15T17:59:00.000+01:00 -18.83048 -18.76489 -14.07481 -14.03797 -10.07068 -10.00113 -9.99143 -9.97929 -9.96963 -9.94807 -9.93403 -9.93024 -9.92891 -9.92736 -1.03800 -0.96258 -0.90372 -0.85640 -0.80728 -0.74320 -0.71352 -0.70143 -0.66288 -0.60769 -0.57970 -0.53931 -0.52869 -0.49755 -0.48345 -0.45680 -0.44780 -0.43154 -0.42592 -0.41418 -0.40571 -0.39506 -0.38522 -0.36170 -0.35279 -0.34133 -0.32495 -0.32084 -0.31741 -0.31011 -0.30298 -0.25322 -0.25098 -0.24020 -0.22640 -0.06497 -0.06215 -0.04589 -0.02968 -0.02278 0.03646 0.05098 0.06581 0.07207 0.08242 0.09591 0.11917 0.12166 0.12455 0.12864 0.13693 0.14161 0.14573 0.16859 0.17216 0.19138 0.20093 0.20467 0.21673 0.22950 0.24405 0.25788 0.26717 0.27218 0.28632 0.30066 0.30374 0.31289 0.32016 0.32911 0.33544 0.34615 0.34906 0.36078 0.36386 0.37781 0.38124 0.38903 0.39219 0.40289 0.40650 0.42555 0.44392 0.45641 0.46394 0.48785 0.49676 0.50151 0.51946 0.57352 0.58518 0.58766 0.59475 0.60731 0.63942 0.66266 0.68217 0.69907 0.70641 0.72138 0.75061 0.77401 0.81014 0.84120 0.85036 0.86461 0.87777 0.88853 0.91954 0.93301 0.95046 0.97850 0.99985 1.01570 1.06448 1.08945 1.10508 1.12017 1.15279 1.18684 1.20903 1.26855 1.28572 1.32782 1.43280 1.44516 1.62299 1.72141 22.26578 22.36020 22.42836 22.50194 22.55364 22.56323 22.58903 22.64002 22.65335 22.75621 31.43532 31.46593 41.49333 41.53572 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 O O N N C C C C C C C C C C H H H H H H H H -0.247765 -0.232828 -0.183884 0.000615 -0.440453 0.342987 0.138601 -0.361047 0.228426 -0.402621 -0.343039 -0.241507 -0.207571 -0.110831 0.267812 0.238363 0.236733 0.303549 0.272591 0.267446 0.235385 0.239038 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 O O N N C C C C C C C C C C -0.247765 -0.232828 -0.183884 0.000615 0.065722 0.342987 0.138601 -0.124314 0.228426 0.173518 -0.075593 -0.006122 0.031467 -0.110831 0.00000 1.46673124e+00 -1.30566843e+00 1.12165362e+00 1.65158436e+02 -1.81518426e+00 1.25014022e+02 3.86000680e-01 -2.28776033e+00 6.67797544e+01 -10.3592 -6.7729 -4.2225 -0.0005 -0.0003 0.0003 30.4499 43.8014 87.0806 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 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