Gaussian 09 GINC-KIMIK2029 CBGUSER 000044932 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.11939999999998 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,2,3,4,1/E:(1,2)(8,9)/CRV:8.1,9.1/rA:22SOO1O1NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s1s6;s7;s7;s7;s5;s8;s8;s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23387.inp" -scrdir="/scratch/" chk=000044932.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000044932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 8 22 6 7 12 8 15 9 10 11 13 14 16 17 18 19 20 21 1.6302 1.4487 1.4485 1.79 0.986 1.4346 1.4569 1.0203 1.4599 1.0203 1.5232 1.5237 1.0988 1.0962 1.096 1.0954 1.0959 1.0957 1.0952 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 7 5 5 8 5 5 5 9 9 10 1 1 1 6 6 13 7 7 7 16 16 17 7 7 7 19 19 20 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 22 7 12 12 8 15 15 9 10 11 10 11 11 6 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 108.7058 108.7407 97.0549 122.0014 108.6693 108.7931 115.5007 108.0728 109.6322 109.2734 108.066 109.4073 108.7217 110.3375 110.542 109.521 111.246 106.9095 108.1806 112.1761 106.0805 106.7833 110.3266 111.7605 109.4895 110.8036 111.4447 111.0752 107.8437 107.5593 107.9528 112.775 110.3016 111.5196 106.504 108.2109 107.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 2 3 3 3 4 4 4 7 7 12 12 6 6 6 12 12 12 5 5 5 15 15 15 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 6 13 14 6 13 14 6 13 14 8 15 8 15 9 10 11 9 10 11 1 13 14 1 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 176.6632 41.7776 -70.852 -172.5165 -51.993 64.7257 -60.0019 60.5217 177.2403 74.8967 -164.5797 -47.8611 178.9075 60.6866 59.8923 -58.3286 -178.9288 57.5944 -61.5079 -59.6862 176.837 57.7348 178.5864 60.5541 -61.5161 -62.7552 179.2125 57.1423 178.2809 -61.6258 58.7899 -58.6519 61.4414 -178.1429 59.2585 179.3518 -60.2325 -66.5772 174.4869 55.4206 170.473 51.537 -67.5292 53.3338 -65.6022 175.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 3916 NPrTT= 19160 LenC2= 3621 LenP2D= 12131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00151 0.00233 0.00380 0.00441 0.00464 0.00846 0.01070 0.01440 0.02219 0.03023 0.03460 0.04015 0.04147 0.04789 0.05018 0.05589 0.05651 0.05722 0.05845 0.06518 0.06721 0.10034 0.10895 0.13638 0.14145 0.15140 0.15230 0.15783 0.16054 0.16072 0.16161 0.16381 0.16491 0.18276 0.18717 0.21774 0.22870 0.27825 0.29583 0.30798 0.33395 0.33723 0.33982 0.34069 0.34144 0.34174 0.34211 0.34246 0.34904 0.35229 0.37224 0.44388 0.46960 0.49751 0.50603 0.53309 0.69134 1.19709 3.20296 RFO step: Lambda=-1.91011720D-06. 1 2 3 0.00190621 0.00000670 0.00000000 0.00000692 0.00000506 0.00000506 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.64754 3.06723 3.27080 7.84696 1.89223 2.57522 2.80971 1.94223 2.47994 2.60394 2.91089 2.92382 2.08995 2.07671 2.06829 2.08435 2.09347 2.08638 2.08566 2.08827 2.09085 1.78350 1.67286 0.85003 1.93311 1.72334 0.89323 1.81705 2.07427 2.06518 2.07038 2.17785 2.03679 2.06854 1.88009 1.95847 1.85779 1.96390 1.90674 1.89349 1.06678 2.95245 0.97136 2.13402 2.02343 2.12524 1.91656 1.94105 1.94129 1.87487 1.89081 1.89735 1.92974 1.91877 1.93924 1.88034 1.90568 1.88863 -0.37542 -2.34319 -1.96342 -3.13893 1.20316 -0.18862 1.42366 -0.51743 -1.90921 -0.49041 -2.43150 2.45990 -2.95396 0.18464 -0.21961 2.91900 -2.90746 1.20467 -0.86412 0.64259 -1.52847 2.68593 -2.91474 0.01804 -3.09018 0.22990 -3.12051 0.05445 3.09829 -1.11208 1.00547 -1.01711 1.05571 -3.10993 1.08705 -3.12332 -1.00577 -1.03549 -3.10946 1.08349 3.12386 1.04990 -1.04034 1.01210 -1.06186 3.13108 0.00002 0.00009 0.00026 -0.00063 -0.00003 -0.00012 -0.00006 -0.00006 0.00002 0.00040 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00004 -0.00029 0.00024 -0.00003 -0.00006 -0.00052 0.00017 -0.00016 0.00005 0.00010 0.00018 0.00013 -0.00031 0.00004 -0.00009 0.00001 0.00007 -0.00002 0.00000 -0.00069 0.00024 0.00025 0.00063 -0.00044 -0.00018 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00008 -0.00004 0.00007 -0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00002 -0.00011 -0.00007 0.00007 -0.00003 0.00006 -0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00002 -0.00009 0.00010 -0.00013 0.00001 0.00020 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00062 0.00048 -0.00136 -0.00314 -0.00002 -0.00011 0.00054 0.00003 0.00006 -0.00177 -0.00008 -0.00041 -0.00005 0.00003 -0.00009 0.00001 0.00000 -0.00003 -0.00005 0.00010 -0.00001 -0.00023 -0.00005 -0.00052 -0.00002 0.00045 0.00013 0.00013 -0.00021 -0.00008 0.00002 0.00003 0.00092 -0.00095 -0.00011 -0.00016 -0.00045 0.00002 0.00020 0.00047 0.00068 0.00140 -0.00059 -0.00063 0.00039 0.00023 0.00007 -0.00014 0.00012 -0.00009 -0.00003 0.00006 0.00037 0.00024 -0.00006 -0.00036 0.00004 -0.00026 -0.00040 -0.00032 -0.00110 -0.00169 -0.00422 0.00030 -0.00099 -0.00352 0.00100 -0.00059 -0.00311 0.00141 0.00012 -0.00145 -0.00056 -0.00214 0.00049 0.00064 0.00044 0.00120 0.00136 0.00115 -0.00185 -0.00003 0.00002 -0.00024 0.00158 0.00163 0.00036 0.00020 0.00027 0.00010 -0.00006 0.00001 0.00084 0.00068 0.00075 -0.00044 -0.00038 -0.00018 -0.00020 -0.00014 0.00006 -0.00078 -0.00073 -0.00052 0.00004 0.00012 -0.00038 -0.00259 -0.00001 -0.00015 -0.00014 -0.00006 -0.00016 -0.00019 -0.00001 -0.00006 0.00007 0.00001 0.00003 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00040 0.00067 0.00045 -0.00026 0.00047 -0.00021 0.00018 -0.00002 0.00006 0.00002 0.00036 0.00048 -0.00084 0.00012 -0.00007 -0.00005 0.00015 -0.00006 -0.00011 0.00074 -0.00035 -0.00072 -0.00002 -0.00019 0.00024 -0.00006 0.00017 0.00000 -0.00007 -0.00004 -0.00002 -0.00018 -0.00004 0.00001 0.00009 0.00006 0.00007 0.00157 0.00174 0.00050 -0.00190 -0.00527 -0.00329 -0.00097 -0.00434 -0.00235 -0.00029 -0.00366 -0.00167 -0.00062 -0.00073 -0.00045 -0.00056 -0.00005 -0.00029 -0.00008 -0.00023 -0.00047 -0.00027 0.00006 -0.00005 -0.00111 0.00016 0.00006 -0.00100 0.00014 0.00013 0.00022 0.00023 0.00023 0.00032 0.00016 0.00015 0.00025 -0.00088 -0.00085 -0.00092 -0.00109 -0.00106 -0.00114 -0.00104 -0.00102 -0.00109 0.00066 0.00060 -0.00174 -0.00572 -0.00002 -0.00026 0.00040 -0.00003 -0.00010 -0.00197 -0.00009 -0.00046 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00008 0.00001 -0.00063 0.00062 -0.00007 -0.00028 0.00092 -0.00007 0.00031 -0.00023 -0.00001 0.00004 0.00039 0.00140 -0.00180 0.00001 -0.00022 -0.00049 0.00018 0.00014 0.00036 0.00144 0.00104 -0.00133 -0.00062 0.00020 0.00045 0.00001 0.00004 0.00012 -0.00015 -0.00007 0.00004 0.00019 0.00021 -0.00006 -0.00027 0.00010 -0.00018 0.00117 0.00142 -0.00060 -0.00359 -0.00949 -0.00298 -0.00196 -0.00786 -0.00135 -0.00088 -0.00677 -0.00027 -0.00049 -0.00218 -0.00101 -0.00270 0.00044 0.00036 0.00036 0.00097 0.00089 0.00089 -0.00179 -0.00007 -0.00109 -0.00008 0.00164 0.00062 0.00049 0.00033 0.00050 0.00033 0.00017 0.00033 0.00099 0.00083 0.00100 -0.00132 -0.00123 -0.00110 -0.00129 -0.00121 -0.00108 -0.00183 -0.00174 -0.00161 3.64820 3.06783 3.26906 7.84123 1.89221 2.57496 2.81011 1.94220 2.47984 2.60198 2.91080 2.92336 2.08997 2.07675 2.06823 2.08437 2.09349 2.08638 2.08565 2.08836 2.09086 1.78287 1.67348 0.84996 1.93283 1.72426 0.89315 1.81736 2.07403 2.06516 2.07042 2.17824 2.03819 2.06675 1.88010 1.95825 1.85729 1.96408 1.90688 1.89384 1.06822 2.95349 0.97003 2.13340 2.02363 2.12569 1.91656 1.94109 1.94141 1.87471 1.89074 1.89740 1.92993 1.91898 1.93918 1.88007 1.90578 1.88845 -0.37425 -2.34177 -1.96402 3.14066 1.19367 -0.19160 1.42170 -0.52528 -1.91056 -0.49129 -2.43828 2.45963 -2.95446 0.18246 -0.22062 2.91630 -2.90702 1.20502 -0.86377 0.64356 -1.52758 2.68681 -2.91653 0.01798 -3.09127 0.22981 -3.11887 0.05507 3.09878 -1.11175 1.00597 -1.01678 1.05587 -3.10959 1.08804 -3.12249 -1.00477 -1.03681 -3.11069 1.08239 3.12257 1.04869 -1.04142 1.01028 -1.06360 3.12947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000161 0.007067 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498081e-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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 8 22 6 7 12 8 15 9 10 11 13 14 16 17 18 19 20 21 1.9302 1.6231 1.7308 4.1524 1.0013 1.3627 1.4868 1.0278 1.3123 1.3779 1.5404 1.5472 1.106 1.0989 1.0945 1.103 1.1078 1.1041 1.1037 1.1051 1.1064 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 7 5 5 8 5 5 5 9 9 10 1 1 1 6 6 13 7 7 7 16 16 17 7 7 7 19 19 20 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 22 7 12 12 8 15 15 9 10 11 10 11 11 6 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 102.1869 95.8478 48.7031 110.7592 98.7402 51.1783 104.1092 118.8467 118.3258 118.6238 124.7816 116.6993 118.5188 107.7215 112.2121 106.4433 112.5232 109.2479 108.4888 61.1219 169.1626 55.6551 122.2704 115.9338 121.7672 109.8105 111.2141 111.2275 107.422 108.3356 108.7102 110.5662 109.9374 111.1104 107.7357 109.1873 108.2107 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 4 8 2 2 2 3 3 3 4 4 4 7 7 12 12 6 6 6 12 12 12 5 5 5 15 15 15 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 22 22 22 6 13 14 6 13 14 6 13 14 8 15 8 15 9 10 11 9 10 11 1 13 14 1 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -21.5098 -134.2547 -112.4957 180.1524 68.9361 -10.8072 81.5698 -29.6464 -109.3898 -28.0986 -139.3148 140.9418 -169.2497 10.579 -12.5826 167.2461 -166.585 69.0223 -49.5105 36.8177 -87.575 153.8922 -167.0021 1.0339 -177.0545 13.1721 -178.792 3.1197 177.5188 -63.7175 57.6092 -58.2763 60.4875 -178.1858 62.2831 -178.9531 -57.6265 -59.3292 -178.1588 62.0795 178.9842 60.1547 -59.6071 57.9892 -60.8403 -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 = 0.0001|-DE/DX = 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74094 1.22754 0.97477 1.00715 1.17486 0.33298 1.79946 1.79985 1.79949 0.20841 0.20784 0.20769 0.74634 0.74717 0.74390 0.44740 0.31816 0.28418 1.13232 0.85944 0.93795 0.94575 1.23208 1.03653 1.20360 0.48450 0.28301 0.47661 1.13261 0.85895 0.96842 1.01876 1.22619 0.97440 1.18602 0.46091 0.27007 0.41398 1.13255 0.85904 0.95952 1.01058 1.21614 1.22602 0.96357 0.46667 0.45863 0.26231 1.15953 0.83070 0.85706 0.79979 0.84978 0.91688 1.22953 0.05784 0.09718 0.45587 1.15950 0.83073 0.85468 0.78482 0.84130 1.16889 0.99254 0.04364 0.39736 0.14371 1.17433 0.81416 0.73803 0.51743 0.82309 0.87830 0.90824 0.02681 0.06013 0.13227 1.17419 0.81408 0.73198 0.73918 0.81471 0.90122 0.98676 0.06201 0.14206 0.22586 1.17421 0.81428 0.72690 0.68088 0.88494 0.90983 0.93277 0.16309 0.19071 0.22745 1.17421 0.81431 0.72842 0.66478 0.93427 0.86727 0.92602 0.19556 0.12936 0.22996 0.52486 0.29249 0.51825 0.24725 0.50261 0.18593 0.51318 0.27485 0.51338 0.23036 0.51251 0.26618 0.51093 0.25336 0.51600 0.28082 0.51248 0.23820 0.51376 0.28797 0.51070 0.26038 0.47016 0.13271 -3.2166 -5.2316 0.9777 6.2187 -72.6605 -66.1762 -74.8658 -10.3485 -4.2975 0.9554 -1.4263 5.0579 -3.6316 -10.3485 -4.2975 0.9554 -58.3981 -20.0216 -8.2875 -0.6494 -27.2085 1.4602 -26.0735 2.7779 2.9962 6.3772 -2739.3902 -351.5758 -230.8430 -89.5272 -2.6258 -37.2162 3.7739 -14.1734 -2.0411 -477.0203 -554.8095 -101.5696 7.7739 -2.0194 5.2071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11939999999998 AuxInfo=1/0/N:9,10,8,7,5,6,2,3,4,1,15/E:(1,2)/CRV:3.3,8.1,10.3,11.2/rA:22S3OO1ONNCC3CCHHHHH2HHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s7;s7;s5;s8;s8;s4s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.930198 0.000000 1.623106 2.771798 0.000000 1.730831 2.720700 2.760748 0.000000 4.734113 4.746909 5.016012 3.350724 0.000000 3.701538 3.434445 4.187002 2.515427 1.362746 0.000000 4.894290 5.444852 5.156375 3.341954 1.486835 2.454157 0.000000 4.152431 3.223221 4.682462 3.350703 2.370576 1.312327 3.690213 0.000000 6.294710 6.844105 6.318573 4.828043 2.444937 3.716684 1.540376 4.813242 0.000000 5.157425 5.790316 5.815060 3.437899 2.518707 3.114643 1.547219 4.256410 2.567593 0.000000 4.198041 5.042792 4.278374 2.813938 2.089196 2.635221 1.105953 3.933314 2.172346 2.168478 0.000000 5.669798 5.460254 5.944686 4.314806 1.027783 2.059745 2.175121 2.613767 2.615430 3.054664 2.985317 0.000000 5.235856 4.194689 5.661554 4.413501 2.683254 2.114211 4.143017 1.098946 5.003830 4.771147 4.575860 2.490106 0.000000 3.648626 2.336164 4.318941 3.244922 3.319410 2.043632 4.490241 1.094494 5.738744 4.927626 4.551864 3.687859 1.916263 0.000000 2.472872 2.768760 3.186104 1.142054 2.333073 1.377946 2.710234 2.312507 4.181273 3.095570 2.423715 3.256542 3.334211 2.460050 0.000000 6.700638 7.501886 6.702511 5.237470 3.408950 4.579775 2.177380 5.761620 1.102991 2.800741 2.520317 3.682157 6.041225 6.622794 4.796681 0.000000 7.061758 7.414980 7.211807 5.517618 2.739977 4.080927 2.198862 5.009465 1.107818 2.841784 3.103209 2.511486 4.999930 6.018239 4.772686 1.782007 0.000000 6.447811 6.927515 6.211042 5.176294 2.688574 3.914909 2.196191 4.911965 1.104066 3.529468 2.512038 2.800203 5.029643 5.839779 4.462984 1.789339 1.797476 0.000000 4.393892 5.015835 5.298350 2.676004 2.783246 2.862929 2.193571 3.918226 3.522517 1.103682 2.498615 3.457885 4.606707 4.379906 2.523943 3.806970 3.853150 4.367595 0.000000 5.612048 6.527631 6.202784 3.958975 3.465998 4.096888 2.186574 5.297352 2.820145 1.105067 2.508391 4.018779 5.849514 5.919176 3.863531 2.601742 3.198945 3.823116 1.783917 0.000000 6.035355 6.425274 6.762570 4.309025 2.814003 3.528025 2.202544 4.466436 2.834439 1.106429 3.099072 2.987839 4.768812 5.230394 3.825437 3.160834 2.659785 3.855109 1.801382 1.791525 0.000000 2.381305 1.001326 2.632163 3.430305 5.198646 3.944838 5.958549 3.648918 7.257556 6.499718 5.483690 5.880219 4.512878 2.789349 3.407911 7.939046 7.873007 7.194193 5.815367 7.228182 7.161902 0.000000 1.6465157 0.5103043 0.4529447 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= 130 130 130 130 130 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 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 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 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 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 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 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= 3916 NPrTT= 19160 LenC2= 3612 LenP2D= 11944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.51D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -891.324228263085 -891.508031760186 -0.183803497102 -891.682681056201 -0.174649296015 -890.063541679028 1.619139377174 -891.714840995970 -1.651299316942 -891.856193358120 -0.141352362150 -891.868831816676 -0.012638458556 -891.871317658054 -0.002485841378 -891.871405373140 -0.000087715087 -891.871407402390 -0.000002029249 -891.871419536703 -0.000012134314 -891.871419410456 0.000000126247 -891.871419661143 -0.000000250687 -891.871419695354 -0.000000034210 -891.871419708780 -0.000000013426 -891.871419710135 -0.000000001355 -891.871419710256 -0.000000000121 -891.871419710259 -0.000000000003 -891.871419710 18 8.904503497254e+02 -3.503387119557e+03 1.020074513620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26550480e+00 -2.05827014e+00 3.84660762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.065655740 -0.050664057 -0.046817289 0.057810399 -0.046545181 -0.056788978 0.009037465 0.151960027 -0.067534244 0.038214093 -0.026429180 0.178365042 -0.000094816 0.003921839 -0.015920335 0.019062404 -0.003029087 -0.006451855 -0.016426408 0.011714046 -0.005183834 -0.043839837 -0.013045943 -0.016238780 -0.001999343 -0.005139075 -0.002677923 -0.003210715 0.010234015 0.000531076 0.000464702 0.002461314 0.015311019 -0.002224322 -0.019688486 0.003595659 -0.002502895 0.000560596 -0.002304264 0.006593557 -0.013483078 0.002597997 0.002972052 0.006783154 0.020390657 -0.003410236 0.002958155 0.003078016 0.000864199 0.000414728 -0.005699434 -0.001141351 -0.008050701 0.002141043 0.005585493 0.000083601 -0.000422109 -0.006818194 0.001113530 0.002557782 0.001864272 -0.002078669 -0.005142796 0.004855219 -0.004051546 0.002613550 0.178365042 0.035844204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.054239592410 -892.054303329279 -0.000063736869 -892.054241756895 0.000061572384 -892.054304858776 -0.000063101881 -892.054309654797 -0.000004796022 -892.054245939248 0.000063715549 -892.054245560763 0.000000378485 -892.054245975380 -0.000000414617 -892.054245984520 -0.000000009140 -892.054246071857 -0.000000087337 -892.054246084682 -0.000000012825 -892.054246084828 -0.000000000146 -892.054246084900 -0.000000000073 -892.054246084898 0.000000000002 -892.054246085 14 8.887743464784e+02 -3.414185467473e+03 9.779983546201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -88.237672 -18.765805 -18.754806 -18.753838 -14.082450 -14.062809 -9.957763 -9.943320 -9.906485 -9.892323 -7.829106 -5.849759 -5.848814 -5.842176 -0.962499 -0.950130 -0.877203 -0.867996 -0.798452 -0.706374 -0.636820 -0.615303 -0.593346 -0.564504 -0.497328 -0.473000 -0.445313 -0.422005 -0.415778 -0.407652 -0.394967 -0.364633 -0.363943 -0.353239 -0.345311 -0.338119 -0.331528 -0.317681 -0.314469 -0.257281 -0.247519 -0.235531 -0.230482 -0.216389 -0.210240 -0.086191 -0.072531 -0.035094 0.010460 0.040758 0.070335 0.078353 0.095670 0.102082 0.109892 0.118949 0.122915 0.148948 0.159476 0.170949 0.173842 0.184278 0.193615 0.206020 0.230755 0.257158 0.261047 0.273924 0.285244 0.293497 0.318082 0.324497 0.332331 0.339531 0.366021 0.409362 0.430942 0.444022 0.462572 0.470801 0.479748 0.491932 0.511714 0.558151 0.576718 0.598472 0.615134 0.639212 0.674161 0.689918 0.715354 0.728833 0.747140 0.777853 0.803615 0.822069 0.846792 0.871949 0.912508 0.914915 0.922438 0.962395 1.011273 1.033181 1.049542 1.084731 1.088778 1.105768 1.157464 1.182366 1.192649 1.220381 1.238925 1.294136 1.311584 1.397650 1.516889 1.724823 5.017293 5.022317 5.061081 7.136537 22.434731 22.485370 22.617454 22.624200 31.346770 31.465833 41.363495 41.431594 41.550799 191.330158 121.097594 29.120699 29.119298 29.117278 22.046820 22.047640 15.960617 15.956378 15.956424 15.956636 18.405853 17.469484 17.473451 17.480652 2.078858 2.522089 2.755046 2.816952 1.838781 1.612802 1.383616 2.593241 1.914299 1.459470 1.453181 1.458931 1.597584 1.384278 2.025714 1.252367 1.227479 2.011971 1.203795 1.209627 1.249672 2.091026 2.151000 1.236637 1.152118 2.241546 2.321009 2.355863 2.373946 2.478745 1.726706 3.035419 1.761634 3.210087 2.877924 1.391900 1.459924 1.304489 1.906123 1.202917 1.073088 1.259660 1.210213 1.037431 1.173362 1.420829 1.112519 1.223042 1.229513 1.431709 1.713675 1.498185 1.399493 1.605879 1.245350 1.425189 1.856281 1.632083 1.576975 1.756733 1.910157 2.542956 2.811475 2.743670 2.247125 2.813778 2.741025 2.833233 2.348990 2.135105 2.433139 2.638037 2.559733 2.570434 2.512980 2.523098 2.467276 2.685244 2.868938 2.671048 2.584592 2.660362 2.921715 2.719177 2.832481 2.861463 2.820832 3.098821 2.850595 2.613798 2.754434 2.785412 2.816607 2.629447 2.751716 3.430255 2.972735 2.785040 2.980726 4.219490 3.220810 3.668395 4.413388 5.140090 13.825318 13.823817 13.849939 29.591171 57.400568 57.415745 57.384327 57.386691 80.099466 80.047118 105.862982 105.856867 105.847331 495.001156 8.887743464784D+02 PT6712.700S 2017-05-10T23:19:39.000+02:00 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 S O O O N N C C C C H H H H H H H H H H H H 1.231875 -0.591783 -0.510312 -0.555045 -0.254160 -0.217172 -0.072781 -0.592067 -0.705057 -0.664166 0.182652 0.234505 0.311453 0.211962 0.256264 0.221311 0.235701 0.203182 0.249320 0.198263 0.228927 0.397128 0.00000 -14.06281 -9.95776 -9.94332 -9.90648 -9.89232 -7.82911 -5.84976 -5.84881 -5.84218 -0.96250 -0.95013 -0.87720 -0.86800 -0.79845 -0.70637 -0.63682 -0.61530 -0.59335 -0.56450 -0.49733 -0.47300 -0.44531 -0.42200 -0.41578 -0.40765 -0.39497 -0.36463 -0.36394 -0.35324 -0.34531 -0.33812 -0.33153 -0.31768 -0.31447 -0.25728 -0.24752 -0.23553 -0.23048 -0.21639 -0.21024 -0.08619 -0.07253 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74140 1.22680 0.98375 1.00210 1.22077 0.71187 1.79255 1.79620 1.79424 0.21110 0.21095 0.20978 0.62367 0.66374 0.65766 0.40747 0.54430 0.24000 1.13264 0.85927 0.95953 0.96748 1.21672 1.01046 1.10987 0.51543 0.40450 0.47194 1.13285 0.85895 0.97791 1.02011 1.19786 1.17186 0.89365 0.51664 0.50921 0.31479 1.13257 0.85922 0.94945 0.98047 0.96063 1.17342 1.22667 0.34093 0.48969 0.56356 1.15921 0.83120 0.83043 0.72271 0.88308 0.99769 1.19142 0.06381 0.17481 0.42702 1.15961 0.83067 0.87626 0.69738 0.91763 1.12999 0.91738 0.02767 0.22900 0.27630 1.17440 0.81420 0.73871 0.53193 0.88502 0.78847 0.90308 0.08141 0.04691 0.08531 1.17435 0.81457 0.77004 0.54602 0.95403 0.87491 0.78998 0.21669 0.13650 0.20539 1.17423 0.81431 0.72403 0.70199 0.87665 0.92474 0.91221 0.14463 0.23684 0.19211 1.17425 0.81436 0.72658 0.68444 0.93292 0.90015 0.87694 0.22529 0.16846 0.14853 0.51350 0.23204 0.49553 0.22067 0.51121 0.26433 0.49856 0.20803 0.41011 0.15941 0.50844 0.26131 0.50922 0.28970 0.50903 0.25177 0.50761 0.23004 0.50873 0.27470 0.50921 0.29575 0.47874 0.16688 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 S O O O N N C C C C H H H H H H H H H H H H 0.961651 -0.647833 -0.593839 -0.676607 -0.281396 -0.061878 -0.049447 -0.482464 -0.701756 -0.651924 0.254459 0.283793 0.224460 0.293412 0.430481 0.230255 0.201083 0.239201 0.262356 0.216571 0.195048 0.354372 0.00000 -1.81583031e+00 -1.36698005e+00 -5.51663072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6154 -3.4745 -1.4022 5.9448 -60.5921 -62.4311 -77.4120 -0.2659 -2.3857 0.3876 6.2196 4.3807 -10.6003 -0.2659 -2.3857 0.3876 -11.3101 -46.6771 -30.2854 -2.3303 -20.3541 -4.9218 -21.5986 -17.4457 -12.9199 -11.8878 -2175.6070 -575.9288 -404.4212 -149.0273 -11.2767 -112.2830 -45.0523 -64.0683 -86.2802 -440.0805 -497.2441 -170.9390 -36.5247 -10.7069 -61.7199 0 -892.0542461 7.727E-9 2.07E-4 4.6241496,3.2569156,-7.8810653,-0.1976757,-1.7737041,0.2881924 C01 [X(C4H12N2O3S1)] -1.8158303 -1.36698 -0.5516631 @ -0.000064366 -0.000177061 -0.000158201 0.000004953 0.000033365 0.000079554 -0.000017712 -0.000048058 0.000075599 -0.000197622 -0.000255330 -0.000189358 -0.000039385 -0.000024256 -0.000155581 0.000044652 0.000009808 0.000273298 -0.000045639 -0.000006021 0.000019719 -0.000656178 0.000328553 0.000999861 0.000064162 -0.000004197 -0.000004817 0.000012420 0.000002174 0.000026717 0.000027784 -0.000010012 -0.000013303 0.000062742 0.000027176 0.000033066 0.000534499 -0.000159940 -0.000639219 -0.000038808 0.000052914 -0.000115294 0.000295317 0.000314613 -0.000126516 -0.000006898 0.000004884 -0.000006853 -0.000021555 -0.000003674 0.000012924 -0.000000496 0.000007812 0.000010079 0.000060831 -0.000009530 -0.000005787 -0.000015202 -0.000011855 -0.000023597 -0.000011623 -0.000022598 -0.000014913 0.000008126 -0.000048765 -0.000077379 156.11939999999998 AuxInfo=1/0/N:9,10,8,7,5,6,2,3,4,1,15/E:(1,2)/CRV:3.3,8.1,10.3,11.2/rA:22S3OO1ONNCC3CCHHHHH2HHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s7;s7;s5;s8;s8;s4s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000044932 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.11939999999998 0 1 AuxInfo=1/0/N:9,10,8,7,5,6,2,3,4,1,15/E:(1,2)/CRV:3.3,8.1,10.3,11.2/rA:22S3OO1ONNCC3CCHHHHH2HHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s7;s7;s5;s8;s8;s4s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6326.inp" -scrdir="/scratch/" chk=000044932-Freq.chk nprocshared=8 mem=31GB #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 000044932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001011 0.000211 0.138305 0.030803 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.356540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.3584903400 132 300 132 45 45 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 0 156.11939999999998 AuxInfo=1/0/N:9,10,8,7,5,6,2,3,4,1,15/E:(1,2)/CRV:3.3,8.1,10.3,11.2/rA:22S3OO1ONNCC3CCHHHHH2HHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s7;s7;s5;s8;s8;s4s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.930198 0.000000 1.623106 2.771798 0.000000 1.730832 2.720700 2.760748 0.000000 4.734113 4.746908 5.016011 3.350724 0.000000 3.701539 3.434445 4.187002 2.515427 1.362746 0.000000 4.894291 5.444852 5.156375 3.341954 1.486835 2.454157 0.000000 4.152431 3.223221 4.682461 3.350703 2.370576 1.312327 3.690213 0.000000 6.294711 6.844105 6.318573 4.828043 2.444937 3.716684 1.540376 4.813242 0.000000 5.157426 5.790317 5.815060 3.437899 2.518707 3.114643 1.547220 4.256410 2.567593 0.000000 4.198041 5.042792 4.278374 2.813937 2.089196 2.635221 1.105953 3.933314 2.172347 2.168478 0.000000 5.669799 5.460254 5.944686 4.314806 1.027784 2.059745 2.175121 2.613767 2.615431 3.054664 2.985317 0.000000 5.235857 4.194689 5.661553 4.413501 2.683254 2.114211 4.143016 1.098947 5.003830 4.771147 4.575860 2.490105 0.000000 3.648627 2.336164 4.318940 3.244922 3.319410 2.043631 4.490241 1.094494 5.738744 4.927626 4.551864 3.687859 1.916264 0.000000 2.472873 2.768759 3.186103 1.142053 2.333073 1.377947 2.710234 2.312507 4.181273 3.095570 2.423715 3.256542 3.334211 2.460050 0.000000 6.700638 7.501886 6.702511 5.237469 3.408950 4.579775 2.177380 5.761620 1.102991 2.800741 2.520317 3.682158 6.041225 6.622794 4.796682 0.000000 7.061759 7.414980 7.211807 5.517618 2.739978 4.080928 2.198862 5.009466 1.107818 2.841784 3.103210 2.511487 4.999930 6.018239 4.772687 1.782007 0.000000 6.447812 6.927515 6.211041 5.176293 2.688574 3.914909 2.196190 4.911965 1.104065 3.529468 2.512039 2.800203 5.029642 5.839779 4.462984 1.789338 1.797477 0.000000 4.393893 5.015835 5.298349 2.676004 2.783247 2.862930 2.193572 3.918226 3.522518 1.103683 2.498615 3.457885 4.606707 4.379906 2.523943 3.806971 3.853151 4.367596 0.000000 5.612048 6.527631 6.202783 3.958975 3.465998 4.096889 2.186575 5.297352 2.820145 1.105067 2.508391 4.018780 5.849514 5.919176 3.863531 2.601742 3.198945 3.823116 1.783918 0.000000 6.035356 6.425274 6.762570 4.309025 2.814003 3.528025 2.202544 4.466436 2.834439 1.106429 3.099072 2.987840 4.768812 5.230395 3.825438 3.160835 2.659785 3.855109 1.801383 1.791526 0.000000 2.381306 1.001326 2.632163 3.430306 5.198646 3.944837 5.958549 3.648918 7.257556 6.499719 5.483690 5.880218 4.512878 2.789348 3.407911 7.939045 7.873007 7.194193 5.815367 7.228182 7.161903 0.000000 C4H12N2O3S 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 0 156.11939999999998 AuxInfo=1/0/N:9,10,8,7,5,6,2,3,4,1,15/E:(1,2)/CRV:3.3,8.1,10.3,11.2/rA:22S3OO1ONNCC3CCHHHHH2HHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s7;s7;s5;s8;s8;s4s6;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6465156 0.5103043 0.4529447 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= 3916 NPrTT= 19160 LenC2= 3612 LenP2D= 11944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.51D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -891.521510268023 -891.155925602949 0.365584665074 -890.714177606267 0.441747996682 -891.161880649498 -0.447703043230 -892.001590059081 -0.839709409583 -892.007797183002 -0.006207123921 -892.044432200701 -0.036635017699 -892.053484247895 -0.009052047194 -892.054066107164 -0.000581859269 -892.054219319607 -0.000153212443 -892.054236273687 -0.000016954080 -892.054248579650 -0.000012305963 -892.054236286894 0.000012292756 -892.054248624024 -0.000012337130 -892.054249198581 -0.000000574557 -892.054249219929 -0.000000021348 -892.054249228651 -0.000000008723 -892.054249231338 -0.000000002686 -892.054249231406 -0.000000000068 -892.054249231424 -0.000000000018 -892.054249231410 0.000000000014 -892.054249231 21 8.887742742358e+02 -3.414185098945e+03 9.779980851374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 4160749568 MDV= 4122145604 LenX= 4122145604 LenY= 4122127739 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= 8778 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 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= 5.67D-15 1.45D-09 XBig12= 2.22D+02 7.78D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.67D-15 1.45D-09 XBig12= 1.65D+02 2.83D+00. 66 vectors produced by pass 2 Test12= 5.67D-15 1.45D-09 XBig12= 8.74D-01 1.59D-01. 66 vectors produced by pass 3 Test12= 5.67D-15 1.45D-09 XBig12= 6.95D-04 4.61D-03. 35 vectors produced by pass 4 Test12= 5.67D-15 1.45D-09 XBig12= 9.17D-08 4.59D-05. 5 vectors produced by pass 5 Test12= 5.67D-15 1.45D-09 XBig12= 9.01D-12 3.74D-07. 3 vectors produced by pass 6 Test12= 5.67D-15 1.45D-09 XBig12= 9.92D-16 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.356 -11.350 104.972 -4.664 -4.329 73.878 200.864 -39.405 225.671 -21.829 -40.252 166.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.500S 2017-05-10T23:20:52.000+02:00 -88.23768 -18.76581 -18.75481 -18.75384 -14.08245 -14.06281 -9.95777 -9.94333 -9.90649 -9.89233 -7.82911 -5.84977 -5.84882 -5.84218 -0.96250 -0.95013 -0.87721 -0.86800 -0.79845 -0.70638 -0.63682 -0.61530 -0.59335 -0.56450 -0.49733 -0.47300 -0.44531 -0.42201 -0.41578 -0.40766 -0.39497 -0.36463 -0.36395 -0.35324 -0.34531 -0.33812 -0.33153 -0.31768 -0.31447 -0.25728 -0.24752 -0.23553 -0.23048 -0.21639 -0.21025 -0.08620 -0.07253 -0.03510 0.01046 0.04076 0.07033 0.07835 0.09566 0.10208 0.10988 0.11894 0.12291 0.14894 0.15947 0.17095 0.17384 0.18427 0.19361 0.20602 0.23075 0.25715 0.26104 0.27390 0.28523 0.29347 0.31808 0.32450 0.33231 0.33952 0.36600 0.40934 0.43096 0.44402 0.46257 0.47079 0.47976 0.49192 0.51171 0.55813 0.57671 0.59848 0.61513 0.63920 0.67415 0.68991 0.71536 0.72883 0.74714 0.77786 0.80361 0.82207 0.84679 0.87195 0.91250 0.91492 0.92245 0.96241 1.01127 1.03318 1.04953 1.08473 1.08878 1.10577 1.15746 1.18236 1.19263 1.22038 1.23892 1.29413 1.31156 1.39763 1.51687 1.72487 5.01732 5.02236 5.06108 7.13654 22.43473 22.48536 22.61745 22.62419 31.34677 31.46583 41.36349 41.43159 41.55080 191.33015 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 S O O O N N C C C C H H H H H H H H H H H H 0.961622 -0.647837 -0.593814 -0.676613 -0.281344 -0.061872 -0.049504 -0.482586 -0.701809 -0.651888 0.254479 0.283797 0.224483 0.293437 0.430528 0.230279 0.201094 0.239209 0.262355 0.216567 0.195042 0.354374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N N C C C C 0.961622 -0.293463 -0.593814 -0.246085 0.002452 -0.061872 0.204975 0.035334 -0.031227 0.022076 0.00000 2.02644183e+00 1.16793176e+00 3.86619654e-03 1.17356005e+02 -1.13497838e+01 1.04971764e+02 -4.66402975e+00 -4.32876089e+00 7.38783006e+01 -11.0059 -6.2185 -0.0025 -0.0005 0.0020 13.0035 26.1921 33.4395 49.3449 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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