Gaussian 09 GINC-KIMIK2022 CBGUSER 000189301 EM64L-G09RevD.01 24-Oct-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 116.077 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15554.inp" -scrdir="/scratch/" chk=000189301.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 9 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2064 1.3283 1.524 1.4898 1.5536 1.5352 1.5379 1.5248 1.1094 1.1075 1.0977 1.098 1.0953 1.0972 1.0952 1.0962 1.0967 1.096 1.0972 1.1014 1.1079 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 3 4 1 2 2 2 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 21 21 22 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 9 9 2 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 119.7848 122.1453 118.069 118.5796 106.9156 109.8025 107.8417 110.7772 111.7308 109.6824 113.5177 108.9384 109.9648 109.488 108.9429 105.6935 112.0228 112.008 110.9955 106.6014 107.5514 107.3905 111.4133 112.4644 110.8206 107.5162 107.1707 107.1966 111.9482 111.9678 110.6831 107.6406 107.0798 107.2685 110.7604 109.8912 111.4867 107.3136 109.2938 107.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 1 5 6 7 5 6 7 21 22 23 21 22 23 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -179.6184 0.0296 -120.6122 -0.3748 119.0944 59.7255 179.9629 -60.5679 97.9531 -20.4464 -140.1113 -82.3931 159.2075 39.5426 178.8397 56.5654 -58.8326 59.2284 -63.0459 -178.444 -63.3881 174.3376 58.9396 -60.9982 58.7317 178.7592 56.8657 176.5956 -63.3769 -179.3349 -59.605 60.4226 -54.9974 65.7992 -174.2325 -172.2127 -51.416 68.5522 64.5479 -174.6554 -54.6872 -61.6728 59.3149 178.9469 60.2965 -178.7159 -59.0838 175.4354 -63.5769 56.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3326 LenP2D= 11994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.49D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00151 0.00268 0.00311 0.00381 0.00435 0.01022 0.03313 0.04526 0.04705 0.04856 0.05292 0.05408 0.05419 0.05629 0.05662 0.05678 0.05825 0.06872 0.07244 0.07450 0.08914 0.12488 0.13691 0.15323 0.15606 0.15917 0.15934 0.15990 0.16004 0.16014 0.16024 0.16113 0.16182 0.16405 0.17321 0.18316 0.22154 0.24650 0.26554 0.27778 0.28597 0.29441 0.30361 0.31468 0.32653 0.32895 0.32977 0.33514 0.33739 0.33843 0.33985 0.34007 0.34044 0.34109 0.34183 0.34275 0.34373 0.35374 0.35775 0.42270 0.74358 0.84797 RFO step: Lambda=-1.83314098D-07. 1 2 0.00100684 0.00000081 0.00000059 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.44594 2.60615 2.85390 2.79247 2.96010 2.92446 2.93473 2.91821 2.09277 2.09393 2.08204 2.08290 2.08574 2.08669 2.08786 2.08508 2.08662 2.08776 2.08843 2.08834 2.08739 2.07588 2.05940 2.07881 2.14418 1.98190 1.87198 1.90848 1.89363 1.93091 1.95289 1.90499 2.01479 1.87613 1.90127 1.91043 1.89466 1.86062 1.95169 1.94234 1.89668 1.87760 1.90143 1.89292 1.92255 1.96417 1.91871 1.89289 1.88415 1.87913 1.95370 1.95333 1.91806 1.88719 1.87413 1.87396 1.92318 1.91805 1.91578 1.86660 1.92029 1.91945 3.11203 0.01218 -1.98848 0.10610 2.18217 1.10970 -3.07891 -1.00284 1.03539 -1.01723 -3.13034 -2.06232 2.16823 0.05512 -3.10916 1.03668 -0.97299 1.09382 -1.04353 -3.05320 -1.03446 3.11138 1.10172 -1.09523 1.00515 3.08840 0.96279 3.06317 -1.13677 3.11895 -1.06385 1.01939 -0.98202 1.13258 -3.05620 -3.04387 -0.92927 1.16514 1.09625 -3.07234 -0.97793 -1.06244 1.05946 3.13988 1.05652 -3.10477 -1.02435 3.08105 -1.08024 1.00018 0.00009 0.00023 -0.00009 -0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00023 -0.00022 -0.00031 0.00012 -0.00009 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00006 -0.00001 -0.00002 -0.00001 0.00009 0.00001 -0.00004 0.00011 -0.00022 0.00012 -0.00015 0.00004 0.00007 0.00006 -0.00014 0.00000 -0.00001 0.00010 -0.00010 0.00008 0.00001 -0.00003 -0.00008 0.00003 0.00012 0.00002 -0.00006 -0.00009 -0.00002 -0.00005 -0.00002 -0.00001 -0.00005 0.00008 0.00005 0.00005 0.00006 -0.00001 -0.00004 -0.00004 -0.00002 0.00032 0.00009 0.00014 -0.00033 -0.00026 0.00003 -0.00067 -0.00092 -0.00023 -0.00034 -0.00028 0.00002 -0.00009 -0.00003 0.00125 0.00141 0.00122 0.00099 0.00115 0.00096 0.00045 0.00045 0.00055 0.00042 0.00042 0.00052 0.00055 0.00054 0.00064 0.00039 0.00041 0.00047 0.00039 0.00042 0.00047 0.00028 0.00031 0.00037 -0.00008 -0.00019 -0.00015 -0.00016 -0.00027 -0.00023 0.00003 -0.00007 -0.00003 0.00021 0.00023 0.00024 0.00016 0.00018 0.00019 0.00006 0.00008 0.00009 0.00010 0.00018 -0.00022 -0.00004 0.00004 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00004 0.00003 -0.00003 0.00005 0.00005 -0.00016 0.00007 0.00013 -0.00017 -0.00007 -0.00010 -0.00017 0.00008 0.00003 0.00022 0.00010 0.00002 0.00000 -0.00004 -0.00009 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00021 0.00008 -0.00001 0.00002 0.00010 0.00008 0.00000 -0.00010 0.00002 0.00001 -0.00001 -0.00021 0.00027 -0.00001 0.00002 0.00003 -0.00010 0.00120 -0.00001 0.00083 0.00083 0.00094 0.00209 0.00209 0.00219 -0.00198 -0.00205 -0.00209 -0.00325 -0.00332 -0.00335 -0.00001 -0.00004 -0.00006 0.00011 0.00008 0.00005 -0.00025 -0.00027 -0.00030 -0.00010 -0.00013 -0.00010 -0.00020 -0.00023 -0.00019 0.00004 0.00001 0.00004 -0.00099 -0.00112 -0.00108 -0.00081 -0.00094 -0.00090 -0.00108 -0.00121 -0.00117 -0.00101 -0.00093 -0.00101 -0.00095 -0.00086 -0.00094 -0.00101 -0.00092 -0.00100 0.00012 0.00041 -0.00044 -0.00034 0.00016 -0.00007 0.00007 -0.00004 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00007 0.00006 0.00001 -0.00005 -0.00015 0.00025 -0.00032 -0.00003 -0.00002 -0.00011 -0.00007 0.00002 0.00020 0.00020 -0.00008 0.00007 -0.00003 -0.00012 -0.00006 -0.00003 0.00015 0.00003 -0.00007 -0.00007 -0.00002 -0.00002 -0.00023 0.00008 -0.00006 0.00010 0.00014 0.00013 0.00006 -0.00011 -0.00002 -0.00004 -0.00003 0.00011 0.00036 0.00013 -0.00031 -0.00023 -0.00008 0.00052 -0.00093 0.00060 0.00049 0.00066 0.00211 0.00199 0.00216 -0.00074 -0.00065 -0.00086 -0.00226 -0.00217 -0.00239 0.00045 0.00041 0.00049 0.00053 0.00049 0.00057 0.00030 0.00026 0.00034 0.00029 0.00029 0.00037 0.00020 0.00019 0.00028 0.00032 0.00032 0.00041 -0.00107 -0.00131 -0.00123 -0.00097 -0.00121 -0.00113 -0.00105 -0.00129 -0.00120 -0.00081 -0.00070 -0.00077 -0.00079 -0.00068 -0.00075 -0.00095 -0.00084 -0.00091 2.44605 2.60655 2.85345 2.79213 2.96026 2.92440 2.93479 2.91817 2.09278 2.09394 2.08210 2.08289 2.08572 2.08669 2.08786 2.08505 2.08661 2.08777 2.08844 2.08841 2.08745 2.07589 2.05935 2.07866 2.14443 1.98158 1.87195 1.90846 1.89351 1.93085 1.95292 1.90520 2.01499 1.87605 1.90135 1.91040 1.89453 1.86056 1.95166 1.94249 1.89671 1.87753 1.90136 1.89290 1.92253 1.96394 1.91878 1.89283 1.88425 1.87927 1.95383 1.95339 1.91795 1.88716 1.87409 1.87393 1.92329 1.91841 1.91591 1.86629 1.92006 1.91937 3.11256 0.01125 -1.98787 0.10659 2.18282 1.11181 -3.07691 -1.00068 1.03466 -1.01788 -3.13121 -2.06458 2.16607 0.05274 -3.10872 1.03709 -0.97250 1.09435 -1.04304 -3.05263 -1.03416 3.11165 1.10206 -1.09494 1.00544 3.08878 0.96298 3.06337 -1.13648 3.11927 -1.06354 1.01980 -0.98309 1.13127 -3.05742 -3.04484 -0.93048 1.16401 1.09520 -3.07362 -0.97913 -1.06325 1.05876 3.13910 1.05573 -3.10545 -1.02511 3.08010 -1.08108 0.99926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000029 0.004400 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685245e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 9 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2943 1.3791 1.5102 1.4777 1.5664 1.5476 1.553 1.5443 1.1074 1.1081 1.1018 1.1022 1.1037 1.1042 1.1048 1.1034 1.1042 1.1048 1.1051 1.1051 1.1046 1.0985 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 3 4 1 2 2 2 5 5 6 4 4 4 8 8 10 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 21 21 22 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 9 9 2 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.9951 119.1068 122.8523 113.5546 107.2567 109.3477 108.4969 110.6332 111.8926 109.1481 115.4388 107.4944 108.9348 109.4594 108.5559 106.6059 111.8236 111.2878 108.6719 107.5784 108.9439 108.4564 110.154 112.5386 109.9338 108.4545 107.9541 107.6661 111.9389 111.9174 109.8966 108.1279 107.3795 107.3699 110.1903 109.8962 109.7662 106.9484 110.0243 109.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 4 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 1 5 6 7 5 6 7 21 22 23 21 22 23 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 178.3064 0.6979 -113.9313 6.079 125.0291 63.5814 -176.4084 -57.4583 59.3237 -58.2831 -179.3556 -118.1625 124.2307 3.1582 -178.142 59.3971 -55.7482 62.671 -59.7898 -174.9352 -59.27 178.2692 63.1238 -62.7522 57.5911 176.9524 55.1636 175.5069 -65.1319 178.7024 -60.9543 58.407 -56.2654 64.8923 -175.1071 -174.4008 -53.2431 66.7575 62.8103 -176.0319 -56.0313 -60.8733 60.7024 179.9016 60.534 -177.8903 -58.6911 176.531 -61.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180129 0.000000 1.206423 1.328281 0.000000 3.572511 1.523982 2.469402 0.000000 4.468343 2.472653 3.497299 1.553605 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2.854250 3.539964 1.104190 5.237893 2.548767 3.103830 3.051293 3.882309 2.262705 4.436912 4.086333 3.101264 0.000000 6.450112 4.267288 5.351121 2.923477 2.208831 3.568852 2.843889 1.104794 4.814802 3.112574 2.544045 4.141828 4.453310 3.113562 3.892187 2.975707 2.317891 1.788554 0.000000 6.604219 4.660712 5.595610 3.570084 2.183500 4.130877 4.136736 1.105147 5.166594 2.506657 2.484048 4.253592 5.196702 3.836643 5.205640 4.232801 3.890120 1.780334 1.780710 0.000000 2.602548 2.128879 2.766452 3.331846 3.478848 4.521713 4.076377 4.983572 1.105103 3.461174 3.004507 4.591826 4.856695 5.410687 4.397500 3.832069 5.072478 5.656904 5.379054 5.381624 0.000000 2.574951 2.124795 2.754597 3.363810 4.148869 4.500090 3.548555 5.551907 1.104598 4.462089 3.802625 4.886101 4.481454 5.390469 3.454049 3.299841 4.648892 6.158664 5.679691 6.202995 1.775691 0.000000 3.699796 2.118558 3.370832 2.679527 2.915962 4.172794 2.779173 4.175074 1.098509 3.470585 2.260118 4.637982 4.541159 4.824875 3.233552 2.199325 3.737772 4.988337 4.220346 4.699018 1.805365 1.804421 0.000000 2.5916353 1.0117688 0.9476486 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3322 LenP2D= 11952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.64D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.853711298640 -420.935561277666 -0.081849979026 -420.938468285578 -0.002907007912 -420.696472854231 0.241995431346 -421.114866609503 -0.418393755271 -421.128542491674 -0.013675882172 -421.130191109797 -0.001648618122 -421.130254739994 -0.000063630197 -421.130261272126 -0.000006532132 -421.130296945182 -0.000035673056 -421.130296956013 -0.000000010832 -421.130296973208 -0.000000017195 -421.130297108199 -0.000000134991 -421.130297112443 -0.000000004243 -421.130297112582 -0.000000000139 -421.130297112624 -0.000000000042 -421.130297112615 0.000000000009 -421.130297113 17 4.195670854989e+02 -1.976395244006e+03 6.381991568923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25708459. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71286913e+00 -7.66270437e-01 -1.59750613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.105314873 -0.033254337 -0.027912901 0.034171356 -0.039235128 -0.010155510 0.077811202 0.065658403 0.039156573 -0.011048611 0.001819306 -0.002310963 -0.003742033 -0.000813129 -0.005399587 -0.005591575 0.006219412 0.001975066 0.002523621 -0.002302218 0.004031565 0.006056337 0.001947930 -0.001611446 -0.007802512 -0.002056259 -0.001163262 -0.000624591 0.000482855 0.002127730 0.000082948 -0.000731148 0.001616653 -0.001983448 0.001439421 -0.003105173 -0.002415744 -0.001530517 0.001976179 0.005916709 -0.002207263 0.000655837 -0.003940480 0.001624908 0.003084967 0.001535071 -0.005358514 -0.002714668 0.004326241 0.002132818 0.000793749 0.000608107 0.004363602 0.001066531 0.002859796 -0.003809396 0.003258640 0.002269724 -0.000648418 -0.004601406 0.000605385 -0.000433292 -0.002406322 0.001842950 0.005294485 0.001229408 0.001854422 0.001396477 0.000408337 0.105314873 0.020274533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.143859389248 -421.143894711822 -0.000035322574 -421.143894488351 0.000000223471 -421.143893553430 0.000000934921 -421.143892845501 0.000000707929 -421.143893733537 -0.000000888036 -421.143893722766 0.000000010771 -421.143893777918 -0.000000055151 -421.143893778489 -0.000000000572 -421.143893778537 -0.000000000048 -421.143893778538 -0.000000000001 -421.143893779 11 4.190830040354e+02 -1.965452683977e+03 6.330908560692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707807. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -18.757759 -14.091516 -14.058868 -9.967037 -9.933815 -9.908977 -9.900290 -9.896024 -9.889410 -1.021995 -0.867614 -0.744174 -0.684007 -0.673711 -0.625774 -0.599996 -0.550665 -0.482346 -0.454221 -0.435960 -0.428964 -0.411859 -0.400302 -0.371096 -0.364972 -0.352494 -0.347937 -0.345001 -0.341237 -0.329480 -0.318994 -0.299653 -0.298333 -0.295195 -0.217353 -0.170180 -0.074572 0.064590 0.075793 0.084197 0.090973 0.100983 0.110852 0.112839 0.121140 0.127472 0.142870 0.149129 0.153413 0.159893 0.174287 0.180860 0.185911 0.193653 0.206146 0.210724 0.216063 0.236550 0.244516 0.255412 0.260451 0.268439 0.296080 0.316896 0.330741 0.338644 0.346391 0.352393 0.372845 0.400354 0.407226 0.421774 0.451553 0.464131 0.471427 0.491229 0.517358 0.542015 0.558692 0.593158 0.653998 0.661509 0.693494 0.737678 0.783394 0.855033 0.873966 0.889206 0.922806 0.949802 0.971399 1.000223 1.030598 1.044578 1.063644 1.072791 1.098422 1.123479 1.141790 1.154143 1.185305 1.204492 1.214614 1.225614 1.280092 1.295489 1.387910 1.465084 1.672813 22.462398 22.554443 22.583677 22.627520 22.639599 22.658697 31.330817 31.470645 41.521842 29.117410 22.049314 22.045503 15.961959 15.957112 15.957902 15.956052 15.957409 15.955712 2.407137 2.146134 1.537721 1.603717 1.508930 1.420714 1.457555 1.681681 1.602647 1.135260 1.802534 1.165603 1.180891 1.116302 1.205844 1.105322 1.096238 1.342446 1.228866 1.285543 1.310849 1.185653 1.399313 1.787903 1.285589 2.065109 2.517627 2.503553 1.129697 1.681092 1.484151 1.337751 1.188130 1.276277 1.076713 1.020295 1.235800 1.282043 1.168606 1.182367 1.205019 1.089312 1.182859 1.249997 1.951205 1.244684 1.594581 1.414628 1.672151 1.676661 1.568157 1.415297 1.493777 1.563501 1.307177 1.647094 1.718849 1.891165 1.870097 2.092314 2.624602 2.620960 2.230276 2.223192 1.915681 1.719765 2.086014 1.865820 1.939925 2.146828 2.301788 2.222216 2.257063 2.261241 2.496802 2.586426 2.801355 2.633333 3.060852 3.138778 2.703840 3.044171 2.922889 2.683030 2.583888 2.580994 2.607035 2.649696 2.631229 2.636554 2.803027 2.750346 2.779327 3.172307 2.737973 2.975690 2.968005 3.027050 3.727463 4.986767 57.416073 57.398406 57.403821 57.394258 57.375205 57.388799 80.090333 80.058557 105.846044 4.190830040354D+02 PT1460.300S 2017-10-24T15:09:22.000+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 23 O N N C C C C C C H H H H H H H H H H H H H H -0.265364 -0.105628 0.040323 0.399990 -0.385530 -0.761017 -0.739356 -0.731977 -0.686831 0.224135 0.214352 0.236482 0.239142 0.211080 0.239597 0.210422 0.228943 0.232345 0.224802 0.224012 0.247428 0.268002 0.234647 0.00000 -9.90898 -9.90029 -9.89602 -9.88941 -1.02199 -0.86761 -0.74417 -0.68401 -0.67371 -0.62577 -0.60000 -0.55066 -0.48235 -0.45422 -0.43596 -0.42896 -0.41186 -0.40030 -0.37110 -0.36497 -0.35249 -0.34794 -0.34500 -0.34124 -0.32948 -0.31899 -0.29965 -0.29833 -0.29519 -0.21735 -0.17018 -0.07457 0.06459 0.07579 0.08420 0.09097 0.10098 0.11085 0.11284 0.12114 0.12747 0.14287 0.14913 0.15341 0.15989 0.17429 0.18086 0.18591 0.19365 0.20615 0.21072 0.21606 0.23655 0.24452 0.25541 0.26045 0.26844 0.29608 0.31690 0.33074 0.33864 0.34639 0.35239 0.37285 0.40035 0.40723 0.42177 0.45155 0.46413 0.47143 0.49123 0.51736 0.54201 0.55869 0.59316 0.65400 0.66151 0.69349 0.73768 0.78339 0.85503 0.87397 0.88921 0.92281 0.94980 0.97140 1.00022 1.03060 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|23 H 1S|2S 1.13271 0.85894 0.98492 0.93195 0.97223 1.29691 1.03244 0.25684 0.44230 0.38753 1.15945 0.83078 0.84751 0.70192 0.94989 0.94441 1.10250 0.08587 0.10534 0.38037 1.16046 0.82965 0.95487 0.86853 0.83763 1.03297 0.82553 0.00115 0.20760 0.23016 1.17450 0.81401 0.74080 0.46462 0.74532 0.88981 0.87705 -0.04057 0.00321 -0.00195 1.17432 0.81421 0.72572 0.62100 0.86269 0.92236 0.86491 0.05394 0.19024 0.12905 1.17423 0.81425 0.72594 0.70702 0.93191 0.86321 0.92023 0.21145 0.14359 0.23665 1.17425 0.81429 0.72460 0.70369 0.92290 0.89456 0.89290 0.22012 0.17715 0.18435 1.17424 0.81438 0.72283 0.69803 0.86369 0.92183 0.92248 0.13408 0.23479 0.22957 1.17422 0.81441 0.73516 0.68837 0.95979 0.80051 0.93681 0.19088 0.12957 0.21192 0.51281 0.26532 0.51612 0.28364 0.50947 0.25358 0.50881 0.25618 0.51143 0.28604 0.50894 0.25835 0.51241 0.27995 0.51013 0.26352 0.51200 0.25964 0.51202 0.26581 0.50994 0.26747 0.50516 0.23477 0.50513 0.23350 0.51276 0.27168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.296776 -0.108032 0.051461 0.333197 -0.358430 -0.728474 -0.708800 -0.715919 -0.641659 0.221874 0.200240 0.236949 0.235018 0.202529 0.232714 0.207638 0.226344 0.228363 0.222177 0.222590 0.260068 0.261368 0.215560 0.00000 1.79964482e+00 -7.96875502e-01 -1.18974646e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5742 -2.0255 -0.0302 5.0027 -68.7214 -54.4000 -54.6519 3.9670 -0.5471 0.4170 -9.4637 4.8578 4.6059 3.9670 -0.5471 0.4170 25.2226 5.8634 -4.0130 -7.5987 -4.6595 2.2387 -8.1450 3.6132 -3.3301 0.0504 -1280.3730 -384.6484 -311.1483 -18.6058 -7.8656 -33.4499 -17.8805 0.3281 -16.9791 -252.3059 -233.0859 -119.1984 -5.7571 2.5618 -11.1728 0 -421.1438938 4.431E-9 5.635E-5 -7.035994,3.6116435,3.4243506,2.9493704,-0.4067689,0.3100057 C01 [X(C6H14N2O1)] 1.7996448 -0.7968755 -0.0118975 @ -0.000084752 -0.000006248 -0.000047850 0.000285726 -0.000191625 -0.000103266 -0.000075691 0.000169894 0.000087910 -0.000094705 0.000010009 0.000009316 0.000039168 0.000010435 -0.000015125 -0.000013501 -0.000022107 0.000020418 0.000005744 -0.000024593 0.000028731 -0.000030170 0.000001025 0.000001258 -0.000028036 0.000078854 0.000105147 0.000008541 0.000014761 0.000004709 0.000019010 0.000017445 -0.000012483 -0.000003772 0.000007507 -0.000007760 0.000004845 0.000002324 0.000004426 0.000000449 -0.000005994 0.000003536 -0.000008334 -0.000009489 -0.000004129 -0.000029220 -0.000006592 -0.000027543 0.000003310 -0.000008410 -0.000000568 0.000012483 -0.000001455 0.000003631 0.000004308 -0.000009989 0.000009843 -0.000001519 -0.000004866 -0.000005196 -0.000004494 -0.000003108 -0.000016570 -0.000018208 -0.000020865 -0.000025758 0.000008817 0.000003086 -0.000012675 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189301 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7738.inp" -scrdir="/scratch/" chk=000189301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000076 0.151272 0.036111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.1349242209 118 272 118 36 36 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236948 0.000000 1.294334 1.379113 0.000000 3.624403 1.510217 2.477496 0.000000 4.478240 2.477492 3.474862 1.566419 0.000000 3.978864 2.494854 2.684982 1.547561 2.560676 0.000000 4.573799 2.486096 3.568561 1.552990 2.584483 2.526533 0.000000 5.943996 3.900704 4.842341 2.629920 1.544251 3.144659 3.139568 0.000000 2.617312 1.477711 2.463381 2.624048 3.136142 3.907594 3.099766 4.584631 0.000000 4.240659 2.674820 3.316972 2.173261 1.107445 2.765887 3.518115 2.179586 3.417768 0.000000 4.635914 2.666986 3.859910 2.192692 1.108060 3.511056 2.843358 2.168309 2.753028 1.776406 0.000000 3.837116 2.789484 2.612190 2.208290 2.788877 1.101769 3.504646 3.449838 4.221236 2.538526 3.785996 0.000000 3.826634 2.740350 2.619388 2.201907 3.529039 1.102223 2.789530 4.174445 4.145720 3.757342 4.362195 1.778289 0.000000 5.078208 3.444628 3.784450 2.169523 2.823088 1.103725 2.729096 2.819301 4.757935 3.176076 3.837118 1.794900 1.789800 0.000000 4.424218 2.701345 3.512993 2.193806 3.538920 2.790282 1.104227 4.176967 3.334952 4.345119 3.815806 3.809988 2.599312 3.114605 0.000000 4.891588 2.807532 4.083479 2.224371 2.816939 3.510828 1.104846 3.412592 2.865896 3.823470 2.632402 4.388469 3.829583 3.737654 1.792315 0.000000 5.546763 3.447798 4.441692 2.190346 2.883562 2.730667 1.103376 2.859113 4.150239 3.869509 3.294612 3.752864 3.084804 2.468082 1.785469 1.782699 0.000000 6.186776 4.287669 4.988654 2.924829 2.208641 2.854250 3.539964 1.104190 5.237892 2.548766 3.103829 3.051293 3.882309 2.262704 4.436912 4.086332 3.101264 0.000000 6.450112 4.267288 5.351120 2.923476 2.208831 3.568852 2.843889 1.104794 4.814802 3.112574 2.544044 4.141828 4.453310 3.113561 3.892186 2.975707 2.317890 1.788553 0.000000 6.604219 4.660712 5.595610 3.570083 2.183500 4.130877 4.136736 1.105147 5.166593 2.506657 2.484047 4.253592 5.196702 3.836642 5.205640 4.232801 3.890120 1.780333 1.780711 0.000000 2.602548 2.128879 2.766452 3.331846 3.478848 4.521713 4.076377 4.983572 1.105103 3.461174 3.004507 4.591825 4.856695 5.410687 4.397500 3.832069 5.072479 5.656903 5.379055 5.381624 0.000000 2.574951 2.124795 2.754598 3.363811 4.148868 4.500091 3.548555 5.551907 1.104599 4.462089 3.802625 4.886101 4.481454 5.390469 3.454050 3.299841 4.648893 6.158664 5.679691 6.202995 1.775691 0.000000 3.699796 2.118558 3.370832 2.679527 2.915962 4.172794 2.779173 4.175074 1.098509 3.470585 2.260119 4.637982 4.541159 4.824874 3.233552 2.199325 3.737772 4.988337 4.220346 4.699018 1.805365 1.804421 0.000000 C6H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,7,9,5,4,3,2,1/E:(2,3)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s4;s5;s2;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5916351 1.0117689 0.9476486 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= 3403 NPrTT= 16884 LenC2= 3322 LenP2D= 11952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.64D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.855461075422 -420.919030557932 -0.063569482510 -420.884047929290 0.034982628642 -420.647065269157 0.236982660133 -420.647073958853 -0.000008689695 -420.869222511853 -0.222148553001 -420.976858304072 -0.107635792219 -420.899442396125 0.077415907947 -420.928480267432 -0.029037871308 -421.131707478936 -0.203227211504 -421.137768109231 -0.006060630295 -421.143828832737 -0.006060723505 -421.143885734796 -0.000056902060 -421.143888280285 -0.000002545489 -421.143888966962 -0.000000686676 -421.143889042278 -0.000000075316 -421.143889044837 -0.000000002559 -421.143889044895 -0.000000000059 -421.143889044898 -0.000000000003 -421.143889045 19 4.190829409946e+02 -1.965452616773e+03 6.330908625129e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25708007. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25709751. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 1.85D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 2.46D+02 5.05D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.10D+00 1.49D-01. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.90D-04 1.60D-03. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.60D-08 2.26D-05. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 8.52D-13 9.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.279 -2.629 80.287 4.073 -1.300 70.055 197.650 -19.597 136.036 19.799 -6.664 111.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.500S 2017-10-24T15:12:19.000+02:00 -18.75776 -14.09151 -14.05886 -9.96704 -9.93382 -9.90898 -9.90029 -9.89603 -9.88942 -1.02199 -0.86761 -0.74418 -0.68401 -0.67371 -0.62578 -0.60000 -0.55067 -0.48235 -0.45422 -0.43596 -0.42896 -0.41186 -0.40030 -0.37110 -0.36497 -0.35250 -0.34794 -0.34500 -0.34123 -0.32948 -0.31900 -0.29965 -0.29833 -0.29520 -0.21735 -0.17018 -0.07457 0.06459 0.07580 0.08420 0.09098 0.10098 0.11086 0.11283 0.12114 0.12747 0.14287 0.14913 0.15341 0.15989 0.17428 0.18085 0.18591 0.19365 0.20615 0.21073 0.21606 0.23655 0.24451 0.25541 0.26045 0.26844 0.29608 0.31689 0.33075 0.33865 0.34639 0.35239 0.37284 0.40036 0.40722 0.42176 0.45157 0.46413 0.47144 0.49123 0.51737 0.54197 0.55868 0.59317 0.65398 0.66152 0.69348 0.73767 0.78340 0.85504 0.87396 0.88921 0.92280 0.94980 0.97140 1.00023 1.03059 1.04458 1.06364 1.07278 1.09842 1.12348 1.14179 1.15415 1.18530 1.20449 1.21463 1.22562 1.28011 1.29549 1.38791 1.46509 1.67283 22.46240 22.55444 22.58367 22.62752 22.63960 22.65869 31.33082 31.47065 41.52184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.296761 -0.108000 0.051437 0.333198 -0.358392 -0.728537 -0.708792 -0.715963 -0.641691 0.221860 0.200236 0.236964 0.235030 0.202531 0.232711 0.207628 0.226339 0.228389 0.222184 0.222603 0.260077 0.261388 0.215561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.296761 -0.108000 0.051437 0.333198 0.063704 -0.054011 -0.042114 -0.042787 0.095336 0.00000 1.71152405e+00 -8.90516412e-01 3.89752012e-01 1.05278598e+02 -2.62945771e+00 8.02874801e+01 4.07268084e+00 -1.30009554e+00 7.00546852e+01 -17.5164 -15.9369 -7.6876 -0.0002 0.0007 0.0008 46.4662 66.3323 73.4653 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 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