Gaussian 09 GINC-KIMIK2035 CBGUSER 000278355 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21188.inp" -scrdir="/scratch/" chk=000278355.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 000278355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 10 10 11 21 11 6 8 9 7 12 13 10 11 14 15 16 17 18 19 20 1.4925 1.3697 1.1977 1.3708 0.9979 1.2069 1.5533 1.5162 1.5168 1.5332 1.1057 1.1054 1.5405 1.5082 1.1225 1.0955 1.0982 1.1007 1.1045 1.0946 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 1 6 6 8 5 5 5 7 7 12 6 6 6 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 1 1 2 3 3 4 1 3 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 10 10 10 11 11 11 10 21 6 8 9 8 9 9 7 12 13 12 13 13 10 11 14 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 7 7 4 7 7 112.1152 112.9456 104.4137 104.4931 105.6131 113.8578 112.9895 114.1866 105.5461 111.0466 111.3696 112.7141 110.6386 105.6443 104.5243 111.4864 111.744 110.8433 108.6315 109.4977 111.9188 111.8923 110.8962 108.3063 107.5511 105.9981 111.7263 112.3241 111.0315 107.619 106.1637 107.6758 121.213 109.8616 128.8984 120.7787 109.2588 129.9472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 5 5 21 21 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 12 12 12 13 13 13 6 6 11 11 14 14 6 6 10 10 14 14 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 5 5 5 10 10 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 8 9 2 7 4 7 7 12 13 7 12 13 7 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 14 10 11 14 10 11 14 1 2 1 2 1 2 3 4 3 4 3 4 14.2695 134.1222 -105.1057 177.9785 -3.7528 3.0307 -178.2573 -18.7392 -141.1844 101.3745 -132.0803 105.4745 -11.9666 95.5222 -26.923 -144.3641 -178.5385 -56.7641 61.3581 -65.2449 56.5295 174.6517 66.5743 -171.6513 -53.5291 70.2474 -168.6978 -48.0646 -43.2881 77.7667 -161.6 -175.5246 -54.4698 66.1634 16.6387 -103.1625 133.9378 138.0083 18.2071 -104.6926 -103.9543 136.2445 13.3448 -8.5298 169.5677 111.7024 -70.2002 -127.9493 50.1482 -131.1416 47.415 112.8652 -68.5782 -6.9666 171.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00300 0.00455 0.00557 0.00698 0.02071 0.02588 0.03835 0.03978 0.04293 0.04751 0.05077 0.05254 0.05577 0.05681 0.05791 0.05798 0.06360 0.07130 0.07394 0.09024 0.09252 0.14165 0.14590 0.15463 0.16000 0.16000 0.16018 0.16030 0.16064 0.16123 0.19256 0.21489 0.23880 0.25380 0.26538 0.27130 0.28495 0.29121 0.30574 0.30915 0.31638 0.32218 0.32714 0.33101 0.33161 0.33444 0.33640 0.33768 0.34031 0.34230 0.34424 0.46092 0.48224 0.50369 0.89707 1.03899 RFO step: Lambda=-1.28045937D-07. 1 2 3 0.00121572 0.00000166 0.00000000 0.00000165 0.00000044 0.00000044 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 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.87765 2.63351 2.34147 2.63149 1.88191 2.36483 2.95694 2.89717 2.90433 2.91820 2.08197 2.08499 2.95528 2.87888 2.08205 2.08874 2.08606 2.08483 2.08411 2.08915 2.08516 1.95675 1.91747 1.81398 1.85024 1.86476 1.97577 1.97767 1.96598 1.85554 1.92858 1.91787 1.95467 1.91219 1.89483 1.82645 1.99025 1.98436 1.91684 1.86561 1.87586 1.91830 1.93601 1.93154 1.89482 1.89071 1.89138 1.94026 1.91670 1.92169 1.88654 1.90548 1.89220 2.15302 1.90877 2.22119 2.14413 1.93253 2.20653 0.25140 2.33832 -1.84429 3.09438 -0.06718 0.06722 -3.07167 -0.33167 -2.45640 1.73619 -2.33101 1.82745 -0.26315 1.68582 -0.43891 -2.52951 -3.08952 -0.99394 1.10604 -1.11203 0.98355 3.08353 1.16023 -3.02738 -0.92740 1.16972 -3.02654 -0.94423 -0.81741 1.26952 -2.93136 -3.08870 -1.00178 1.08053 0.29607 -1.79878 2.32545 2.40409 0.30924 -1.84972 -1.77553 2.41281 0.25385 -0.14890 2.97175 1.99436 -1.16818 -2.25891 0.86173 -2.65971 0.48470 1.58020 -1.55857 -0.44325 2.70116 -0.00004 0.00008 0.00003 0.00004 0.00004 -0.00004 -0.00003 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00012 -0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00024 0.00005 0.00009 0.00005 -0.00002 0.00002 0.00014 0.00016 -0.00018 -0.00007 -0.00001 -0.00018 0.00004 0.00006 0.00000 -0.00006 -0.00003 -0.00006 -0.00003 -0.00001 -0.00010 -0.00021 0.00003 0.00006 0.00000 -0.00004 0.00008 -0.00012 -0.00006 -0.00007 0.00006 -0.00012 -0.00005 0.00024 0.00008 -0.00001 0.00034 -0.00016 -0.00009 -0.00017 -0.00015 -0.00001 0.00001 0.00002 0.00005 0.00009 -0.00004 -0.00010 -0.00009 0.00021 0.00009 -0.00007 -0.00009 -0.00004 0.00013 -0.00006 -0.00009 0.00014 -0.00003 -0.00004 -0.00014 0.00028 0.00026 0.00024 0.00010 -0.00022 0.00000 -0.00029 -0.00029 -0.00007 -0.00036 -0.00016 0.00006 -0.00023 -0.00015 -0.00023 -0.00012 -0.00010 -0.00018 -0.00007 -0.00013 -0.00021 -0.00010 0.00179 0.00196 0.00175 0.00171 0.00188 0.00167 0.00180 0.00197 0.00176 0.00036 0.00051 0.00047 0.00017 0.00032 0.00028 0.00036 0.00051 0.00047 -0.00039 -0.00041 -0.00044 -0.00046 -0.00078 -0.00080 -0.00281 -0.00297 -0.00280 -0.00295 -0.00251 -0.00266 -0.00017 0.00018 -0.00002 0.00017 0.00005 -0.00009 -0.00011 0.00007 0.00011 0.00015 0.00002 -0.00002 -0.00032 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00005 0.00016 0.00003 -0.00012 -0.00005 -0.00003 -0.00012 -0.00003 -0.00011 0.00014 0.00011 0.00001 0.00002 -0.00011 -0.00012 0.00010 0.00021 -0.00006 -0.00004 0.00001 -0.00005 0.00002 0.00003 0.00003 0.00007 0.00006 -0.00033 0.00029 -0.00005 -0.00003 -0.00014 -0.00002 0.00017 -0.00016 0.00005 0.00011 0.00001 -0.00004 0.00003 -0.00006 0.00026 -0.00036 -0.00037 -0.00025 -0.00033 -0.00025 -0.00041 -0.00049 -0.00040 -0.00021 -0.00029 -0.00021 0.00051 0.00051 0.00052 0.00059 0.00059 0.00061 0.00039 0.00039 0.00040 0.00117 0.00160 0.00141 0.00112 0.00156 0.00136 0.00136 0.00180 0.00160 0.00039 0.00032 0.00059 0.00036 0.00028 0.00056 0.00053 0.00046 0.00073 -0.00041 -0.00008 -0.00048 -0.00015 -0.00038 -0.00005 0.00248 0.00247 0.00246 0.00245 0.00220 0.00218 -0.00021 0.00043 0.00003 0.00025 0.00009 -0.00011 -0.00009 0.00021 0.00027 -0.00003 -0.00005 -0.00003 -0.00050 0.00007 0.00008 -0.00001 -0.00006 -0.00005 -0.00005 -0.00005 -0.00003 -0.00014 -0.00026 0.00008 0.00022 0.00003 -0.00017 0.00004 -0.00014 -0.00018 -0.00010 -0.00006 0.00002 0.00006 0.00025 0.00010 -0.00012 0.00022 -0.00006 0.00012 -0.00023 -0.00019 0.00000 -0.00005 0.00004 0.00008 0.00012 0.00003 -0.00004 -0.00041 0.00050 0.00005 -0.00010 -0.00023 -0.00006 0.00029 -0.00022 -0.00003 0.00025 -0.00002 -0.00007 -0.00011 0.00022 0.00052 -0.00011 -0.00027 -0.00047 -0.00033 -0.00054 -0.00070 -0.00056 -0.00076 -0.00038 -0.00024 -0.00044 0.00035 0.00027 0.00040 0.00049 0.00041 0.00053 0.00026 0.00018 0.00031 0.00296 0.00357 0.00316 0.00283 0.00344 0.00303 0.00316 0.00377 0.00336 0.00075 0.00083 0.00107 0.00053 0.00060 0.00084 0.00089 0.00097 0.00121 -0.00080 -0.00049 -0.00092 -0.00061 -0.00116 -0.00085 -0.00033 -0.00050 -0.00034 -0.00050 -0.00031 -0.00048 2.87744 2.63394 2.34150 2.63174 1.88200 2.36472 2.95685 2.89738 2.90460 2.91817 2.08192 2.08495 2.95478 2.87895 2.08213 2.08873 2.08600 2.08478 2.08406 2.08910 2.08513 1.95661 1.91720 1.81406 1.85046 1.86479 1.97561 1.97771 1.96584 1.85536 1.92848 1.91782 1.95469 1.91225 1.89507 1.82654 1.99012 1.98458 1.91678 1.86572 1.87562 1.91811 1.93601 1.93150 1.89485 1.89079 1.89150 1.94029 1.91666 1.92128 1.88704 1.90552 1.89210 2.15280 1.90871 2.22149 2.14391 1.93249 2.20678 0.25138 2.33825 -1.84441 3.09460 -0.06666 0.06711 -3.07194 -0.33214 -2.45673 1.73565 -2.33171 1.82689 -0.26391 1.68544 -0.43915 -2.52995 -3.08916 -0.99366 1.10644 -1.11154 0.98396 3.08406 1.16049 -3.02719 -0.92709 1.17268 -3.02297 -0.94107 -0.81458 1.27295 -2.92833 -3.08554 -0.99801 1.08389 0.29682 -1.79795 2.32651 2.40462 0.30984 -1.84888 -1.77463 2.41378 0.25505 -0.14969 2.97126 1.99344 -1.16879 -2.26007 0.86088 -2.66004 0.48421 1.57986 -1.55907 -0.44357 2.70068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.006239 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750416e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 10 10 11 21 11 6 8 9 7 12 13 10 11 14 15 16 17 18 19 20 1.5228 1.3936 1.2391 1.3925 0.9959 1.2514 1.5647 1.5331 1.5369 1.5442 1.1017 1.1033 1.5639 1.5234 1.1018 1.1053 1.1039 1.1032 1.1029 1.1055 1.1034 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 1 1 1 6 6 8 5 5 5 7 7 12 6 6 6 10 10 11 5 5 5 15 15 16 5 5 5 18 18 19 1 1 2 3 3 4 1 3 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 10 10 10 11 11 11 10 21 6 8 9 8 9 9 7 12 13 12 13 13 10 11 14 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 7 7 4 7 7 112.1136 109.8627 103.9335 106.0111 106.8432 113.2035 113.3121 112.6423 106.3146 110.4994 109.8861 111.9941 109.5606 108.5656 104.6477 114.0327 113.6952 109.8268 106.8914 107.4787 109.9105 110.9252 110.6692 108.5651 108.3296 108.3679 111.1685 109.8191 110.1048 108.0907 109.1759 108.4149 123.3591 109.3645 127.2651 122.8497 110.7256 126.4246 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 5 5 21 21 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 12 12 12 13 13 13 6 6 11 11 14 14 6 6 10 10 14 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 5 5 5 10 10 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 6 8 9 2 7 4 7 7 12 13 7 12 13 7 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 14 10 11 14 10 11 14 1 2 1 2 1 2 3 4 3 4 3 14.4039 133.976 -105.6703 177.2947 -3.8489 3.8515 -175.9937 -19.0032 -140.7413 99.4764 -133.5571 104.7049 -15.0774 96.5903 -25.1477 -144.93 -177.0162 -56.9483 63.3715 -63.7146 56.3532 176.6731 66.4762 -173.4559 -53.1361 67.02 -173.4079 -54.1005 -46.8341 72.738 -167.9546 -176.9697 -57.3976 61.9098 16.9635 -103.0625 133.2382 137.7442 17.7181 -105.9811 -101.7302 138.2437 14.5445 -8.5311 170.2687 114.2684 -66.9318 -129.4261 49.3737 -152.3902 27.7714 90.5386 -89.2997 -25.3965 -DE/DX = 0.0|-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|-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 0 148.0725 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318702 0.000000 4.424872 3.388482 0.000000 3.866148 4.019803 2.322862 0.000000 1.522789 3.604294 4.699903 3.613044 0.000000 2.432044 3.663836 3.733318 2.978792 1.564745 0.000000 2.415171 2.515456 2.400311 2.480093 2.488108 1.544245 0.000000 2.440740 4.619630 6.071610 5.104075 1.533117 2.586354 3.719363 0.000000 2.457078 4.397483 5.117526 3.399351 1.536907 2.591122 3.385854 2.554748 0.000000 1.393594 1.239055 3.222132 3.311305 2.420482 2.460029 1.563866 3.547239 3.327198 0.000000 3.434598 3.151572 1.392524 1.251415 3.452197 2.573276 1.523436 4.887607 3.759476 2.526397 0.000000 3.313755 4.518155 3.863788 2.647360 2.206731 1.101729 2.207451 3.211669 2.639600 3.339798 2.629452 0.000000 3.014438 4.172789 4.355768 3.966806 2.200057 1.103328 2.177822 2.590581 3.458233 3.056425 3.405369 1.790304 0.000000 3.178777 2.769346 2.415978 3.283174 3.352178 2.228473 1.101774 4.333448 4.427688 2.158903 2.131439 2.896054 2.370836 0.000000 3.418700 5.563453 6.561160 5.405444 2.174016 2.864524 4.264992 1.105313 2.858554 4.416306 5.322816 3.167844 2.732700 4.854284 0.000000 2.658876 4.503111 6.157210 5.592083 2.185844 2.821270 3.760223 1.103897 3.510954 3.548786 5.136076 3.649817 2.462427 4.111738 1.793671 0.000000 2.709453 4.962800 6.803132 5.737448 2.182114 3.541837 4.518513 1.103242 2.764410 4.028335 5.608896 4.136887 3.668325 5.201064 1.790486 1.789769 0.000000 2.767448 4.191563 4.417172 2.497145 2.191473 2.761438 3.156290 3.513353 1.102862 3.225313 3.085100 2.637526 3.806929 4.253275 3.838841 4.355203 3.800098 0.000000 3.428410 5.410214 5.754358 3.856830 2.176337 2.943721 4.047414 2.785268 1.105532 4.275131 4.362418 2.659399 3.662980 5.030183 2.643080 3.823664 3.055169 1.787656 0.000000 2.642778 4.641202 5.884001 4.238468 2.178410 3.532627 4.184799 2.824383 1.103417 3.739682 4.589327 3.722245 4.324860 5.216614 3.269334 3.797950 2.584446 1.798130 1.791767 0.000000 5.163166 4.123436 0.995862 2.413348 5.398394 4.494331 3.274596 6.837570 5.582880 4.025516 1.968049 4.452597 5.199115 3.397348 7.286368 7.019071 7.528837 4.739175 6.177301 6.327420 0.000000 1.7524516 0.8585151 0.7037143 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3582 LenP2D= 12891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.80D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.634650154625 -572.735891820722 -0.101241666097 -572.817726524306 -0.081834703584 -572.261092055750 0.556634468556 -572.908634332846 -0.647542277095 -572.948044047111 -0.039409714265 -572.956963525504 -0.008919478393 -572.957213036471 -0.000249510967 -572.957227712149 -0.000014675679 -572.957237623713 -0.000009911564 -572.957326235064 -0.000088611351 -572.957326396445 -0.000000161381 -572.957326387838 0.000000008607 -572.957326412348 -0.000000024510 -572.957326417571 -0.000000005223 -572.957326417711 -0.000000000140 -572.957326417721 -0.000000000011 -572.957326417729 -0.000000000007 -572.957326418 18 5.710378950931e+02 -2.660220989951e+03 8.571107971549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53362385e-01 1.83263222e+00 -1.77151277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013511249 -0.003056457 0.000697104 0.041779991 -0.057653941 -0.010557019 0.027842102 0.001925372 -0.013340474 -0.029087146 0.001893274 0.063695744 -0.003894606 0.001871765 -0.001422970 -0.005040479 0.013808194 -0.002409093 0.004590288 0.007668367 -0.014366293 -0.010566548 -0.000985789 -0.003554537 0.000224832 -0.002268410 0.015150711 -0.020073334 0.039510138 0.004580851 0.022778554 -0.002747723 -0.047877300 -0.000640101 -0.002943570 0.000806825 -0.000542248 -0.003930461 -0.000487825 -0.004432660 -0.003769423 0.013537469 -0.001088762 0.006314280 0.001288624 0.003845257 0.000739619 -0.003570388 -0.001134435 -0.001310854 0.003072512 0.001082409 0.001206159 -0.002186358 -0.003357451 0.006666054 -0.000605143 -0.003640244 -0.002230505 -0.002349110 -0.005134169 -0.000706090 -0.000103330 0.063695744 0.016604480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.969096067273 -572.969140735673 -0.000044668401 -572.969139167635 0.000001568038 -572.969141168204 -0.000002000570 -572.969141183895 -0.000000015691 -572.969141189599 -0.000000005703 -572.969141189783 -0.000000000185 -572.969141189821 -0.000000000038 -572.969141189827 -0.000000000006 -572.969141190 9 5.703993893901e+02 -2.641403776753e+03 8.481371364985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829242 -18.810875 -18.786689 -18.768384 -10.059765 -10.040534 -9.988115 -9.955284 -9.928868 -9.903819 -9.894849 -1.037498 -1.013782 -0.956947 -0.948138 -0.765941 -0.734023 -0.639880 -0.639433 -0.584005 -0.551433 -0.513379 -0.487830 -0.444121 -0.432445 -0.423345 -0.416477 -0.397167 -0.388886 -0.385739 -0.373209 -0.362657 -0.354241 -0.349328 -0.335909 -0.318646 -0.315722 -0.305484 -0.294046 -0.259498 -0.253127 -0.233984 -0.078741 -0.047576 0.021003 0.041808 0.066408 0.085350 0.086613 0.104447 0.111485 0.117731 0.120070 0.133322 0.157376 0.157940 0.165243 0.174845 0.186987 0.198294 0.200667 0.214372 0.225453 0.235307 0.244908 0.273982 0.285220 0.291475 0.307960 0.316127 0.331889 0.339430 0.350865 0.372858 0.380049 0.392254 0.399195 0.412935 0.422075 0.446487 0.461719 0.472262 0.484000 0.514567 0.536051 0.551289 0.592413 0.604463 0.655292 0.706261 0.719039 0.761199 0.785283 0.791332 0.804357 0.821677 0.849306 0.871000 0.896940 0.911798 0.940061 0.957710 0.962361 1.026703 1.049483 1.060248 1.084797 1.112617 1.124029 1.135506 1.201393 1.242272 1.257996 1.278697 1.382999 1.547221 1.659279 1.705857 1.749220 22.321387 22.449274 22.485030 22.566772 22.623889 22.634887 22.651790 41.435102 41.488680 41.528275 41.550030 29.115770 29.115358 29.117016 29.116766 15.957502 15.956702 15.961478 15.955294 15.956071 15.955594 15.955381 2.504825 2.484116 2.848749 2.732146 1.596483 1.559406 1.545301 1.382622 1.896022 1.737494 1.652363 1.317716 1.505317 2.162818 1.525392 1.339837 1.950926 1.318998 1.445905 1.589825 1.913281 1.610099 1.443738 1.328105 1.637242 1.469394 1.941712 2.398406 2.360112 2.435425 2.402988 2.341408 2.376535 1.697275 2.159602 1.257804 1.278924 1.646751 1.519621 1.367534 1.181589 1.497055 1.318490 1.652964 1.192209 1.426337 1.386070 1.571392 1.309892 1.350120 1.011710 1.806883 1.591193 1.949024 1.584582 1.456248 2.176607 1.706154 1.763060 2.073879 1.656677 1.610803 2.247508 2.146773 2.365489 2.273292 2.379426 1.864558 2.450276 1.893269 2.451305 2.474818 2.193042 1.924571 2.584650 2.313496 2.475402 2.548674 2.498450 2.472831 2.757830 2.736403 2.720130 2.701292 2.683055 2.889874 2.845679 2.702053 2.962832 2.989969 3.012022 2.955538 2.810865 2.776667 2.703925 2.683287 2.690204 2.799762 2.844273 2.751025 2.913103 2.928901 2.728354 2.875763 4.903898 5.047758 5.218618 5.397090 57.406639 57.408182 57.406428 57.403714 57.391224 57.379957 57.387340 105.854441 105.848657 105.841993 105.840501 5.703993893901D+02 PT1001.100S 2018-03-25T14:09:51.000+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 O O O O C C C C C C C H H H H H H H H H H -0.209327 -0.159719 -0.404093 -0.197683 0.380301 -0.553231 -0.325952 -0.738108 -0.745844 0.149291 0.183102 0.253338 0.257194 0.300316 0.218355 0.232038 0.242362 0.278141 0.215218 0.242053 0.382249 0.00000 -10.04053 -9.98812 -9.95528 -9.92887 -9.90382 -9.89485 -1.03750 -1.01378 -0.95695 -0.94814 -0.76594 -0.73402 -0.63988 -0.63943 -0.58400 -0.55143 -0.51338 -0.48783 -0.44412 -0.43245 -0.42335 -0.41648 -0.39717 -0.38889 -0.38574 -0.37321 -0.36266 -0.35424 -0.34933 -0.33591 -0.31865 -0.31572 -0.30548 -0.29405 -0.25950 -0.25313 -0.23398 -0.07874 -0.04758 0.02100 0.04181 0.06641 0.08535 0.08661 0.10445 0.11148 0.11773 0.12007 0.13332 0.15738 0.15794 0.16524 0.17484 0.18699 0.19829 0.20067 0.21437 0.22545 0.23531 0.24491 0.27398 0.28522 0.29147 0.30796 0.31613 0.33189 0.33943 0.35087 0.37286 0.38005 0.39225 0.39919 0.41293 0.42208 0.44649 0.46172 0.47226 0.48400 0.51457 0.53605 0.55129 0.59241 0.60446 0.65529 0.70626 0.71904 0.76120 0.78528 0.79133 0.80436 0.82168 0.84931 0.87100 0.89694 0.91180 0.94006 0.95771 0.96236 1.02670 1.04948 1.06025 1.08480 1.11262 1.12403 1.13551 1.20139 1.24227 1.25800 1.27870 1.38300 1.54722 1.65928 1.70586 1.74922 22.32139 22.44927 22.48503 22.56677 22.62389 22.63489 22.65179 41.43510 41.48868 41.52827 41.55003 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82924 -18.81087 -18.78669 -18.76838 -10.05977 -10.04053 -9.98812 -9.95528 -9.92887 -9.90382 -9.89485 -1.03750 -1.01378 -0.95695 -0.94814 -0.76594 -0.73402 -0.63988 -0.63943 -0.58400 -0.55143 -0.51338 -0.48783 -0.44412 -0.43245 -0.42335 -0.41648 -0.39717 -0.38889 -0.38574 -0.37321 -0.36266 -0.35424 -0.34933 -0.33591 -0.31865 -0.31572 -0.30548 -0.29405 -0.25950 -0.25313 -0.23398 -0.07874 -0.04758 0.02100 0.04181 0.06641 0.08535 0.08661 0.10445 0.11148 0.11773 0.12007 0.13332 0.15738 0.15794 0.16524 0.17484 0.18699 0.19829 0.20067 0.21437 0.22545 0.23531 0.24491 0.27398 0.28522 0.29147 0.30796 0.31613 0.33189 0.33943 0.35087 0.37286 0.38005 0.39225 0.39919 0.41293 0.42208 0.44649 0.46172 0.47226 0.48400 0.51457 0.53605 0.55129 0.59241 0.60446 0.65529 0.70626 0.71904 0.76120 0.78528 0.79133 0.80436 0.82168 0.84931 0.87100 0.89694 0.91180 0.94006 0.95771 0.96236 1.02670 1.04948 1.06025 1.08480 1.11262 1.12403 1.13551 1.20139 1.24227 1.25800 1.27870 1.38300 1.54722 1.65928 1.70586 1.74922 22.32139 22.44927 22.48503 22.56677 22.62389 22.63489 22.65179 41.43510 41.48868 41.52827 41.55003 0.00002 0.58054 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01073 -0.09387 -0.00605 0.07748 0.04103 0.00780 -0.00634 -0.00082 0.02212 -0.00027 -0.03708 0.00810 0.00028 -0.00372 0.01818 0.00014 0.00442 -0.01786 0.01174 -0.01729 -0.00292 -0.01444 -0.00557 0.00174 0.01246 -0.00713 0.02880 0.00436 0.00014 0.00223 -0.00973 0.00182 -0.00005 0.02238 -0.04633 -0.00290 0.00820 0.00977 0.02271 -0.00023 0.00451 -0.01891 -0.00527 0.00417 -0.00874 0.00612 -0.01361 -0.01496 -0.00428 -0.00432 0.00201 -0.02412 0.01395 0.00993 -0.00245 -0.00049 -0.00765 0.00100 0.01198 0.00634 0.00098 -0.00068 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13247 0.85919 0.95833 0.90173 1.04296 1.11863 1.23514 0.20724 0.32265 0.44342 1.13255 0.85911 0.98224 0.84431 1.21600 1.14094 1.01429 0.37106 0.26902 0.35782 1.13238 0.85934 0.95754 0.88636 1.01046 1.25676 1.17542 0.22680 0.49929 0.38892 1.13254 0.85915 0.97776 0.85065 1.27778 1.02183 1.07468 0.44292 0.36432 0.22726 1.17460 0.81390 0.75631 0.46064 0.87603 0.67682 0.91238 -0.01876 0.00570 -0.00305 1.17426 0.81419 0.72200 0.68010 0.83146 0.90087 0.94465 0.05429 0.16956 0.23806 1.17425 0.81407 0.72870 0.62251 0.90315 0.85680 0.90073 0.08111 0.06514 0.16768 1.17423 0.81428 0.72707 0.69648 0.88524 0.92950 0.90521 0.16576 0.22018 0.19621 1.17422 0.81428 0.72549 0.69993 0.93997 0.92823 0.85495 0.23595 0.21500 0.11757 1.17464 0.81395 0.80246 0.26102 0.79897 0.89905 0.73711 0.08889 0.09140 0.15988 1.17468 0.81394 0.81099 0.22791 0.81049 0.72634 0.88671 0.07437 0.17550 0.11153 0.50939 0.23351 0.51372 0.23861 0.50618 0.19234 0.50792 0.27646 0.50919 0.26057 0.50857 0.25220 0.50650 0.22502 0.50801 0.28229 0.50830 0.25678 0.47149 0.14391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.221760 -0.187345 -0.393269 -0.228901 0.345430 -0.529429 -0.314133 -0.714176 -0.705596 0.172628 0.187520 0.257102 0.247670 0.301480 0.215617 0.230240 0.239224 0.268483 0.209694 0.234915 0.384604 0.00000 -4.21637847e-01 1.65936981e+00 -1.50134907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0717 4.2177 -0.3816 4.3684 -55.2990 -72.4529 -65.7953 0.7691 3.9404 -5.8359 9.2167 -7.9372 -1.2795 0.7691 3.9404 -5.8359 49.1780 -12.2075 -10.2681 2.8839 1.6226 24.0450 10.0763 -13.4205 5.0175 -2.3372 -1144.9326 -485.4252 -424.5486 45.5146 13.8855 23.2492 -78.2532 -80.6459 -79.1402 -297.2562 -265.8393 -154.4296 -18.4593 -24.2230 3.9778 0 -572.9691412 8.617E-9 5.136E-5 6.852395,-5.9010928,-0.9513022,0.5718422,2.9295855,-4.3388702 C01 [X(C7H10O4)] -0.4216378 1.6593698 -0.1501349 @ -0.000110454 -0.000001722 0.000038407 -0.000008488 -0.000050471 0.000016677 0.000038164 -0.000008044 -0.000039742 0.000052263 -0.000006150 -0.000030331 0.000097104 -0.000051513 -0.000042731 -0.000005319 0.000047825 -0.000008885 -0.000073982 -0.000093997 0.000038391 -0.000072059 -0.000000313 -0.000053319 0.000013042 0.000038355 0.000133385 0.000151425 0.000178615 -0.000050118 -0.000128897 -0.000017722 0.000004485 -0.000005533 -0.000024449 0.000007026 -0.000008094 -0.000022684 0.000003030 0.000028625 -0.000001754 -0.000021898 0.000017338 0.000003041 0.000005902 -0.000000869 0.000007618 0.000023670 0.000015676 0.000017971 0.000007518 0.000000670 -0.000003163 -0.000023117 -0.000021570 -0.000024798 -0.000025127 0.000012163 0.000006350 -0.000023802 0.000008796 0.000007005 0.000040580 148.0725 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278355 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21785.inp" -scrdir="/scratch/" chk=000278355-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 000278355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000058 0.017739 0.007428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.817558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.8980915318 130 304 130 42 42 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 21 21 21 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 0 148.0725 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318701 0.000000 4.424872 3.388483 0.000000 3.866148 4.019803 2.322863 0.000000 1.522789 3.604294 4.699904 3.613045 0.000000 2.432044 3.663836 3.733318 2.978793 1.564745 0.000000 2.415171 2.515457 2.400310 2.480093 2.488108 1.544245 0.000000 2.440741 4.619630 6.071611 5.104076 1.533116 2.586354 3.719363 0.000000 2.457079 4.397484 5.117526 3.399351 1.536907 2.591122 3.385855 2.554747 0.000000 1.393594 1.239055 3.222132 3.311305 2.420482 2.460029 1.563866 3.547239 3.327198 0.000000 3.434597 3.151572 1.392525 1.251414 3.452198 2.573276 1.523436 4.887608 3.759476 2.526397 0.000000 3.313754 4.518154 3.863788 2.647360 2.206731 1.101729 2.207450 3.211669 2.639600 3.339797 2.629452 0.000000 3.014438 4.172789 4.355768 3.966806 2.200058 1.103328 2.177822 2.590582 3.458233 3.056425 3.405370 1.790304 0.000000 3.178777 2.769347 2.415978 3.283174 3.352179 2.228473 1.101774 4.333449 4.427689 2.158903 2.131440 2.896054 2.370836 0.000000 3.418701 5.563453 6.561160 5.405444 2.174015 2.864524 4.264993 1.105313 2.858554 4.416306 5.322817 3.167843 2.732700 4.854285 0.000000 2.658876 4.503111 6.157210 5.592083 2.185844 2.821270 3.760224 1.103898 3.510954 3.548787 5.136076 3.649816 2.462427 4.111737 1.793671 0.000000 2.709454 4.962800 6.803133 5.737449 2.182115 3.541837 4.518514 1.103242 2.764411 4.028335 5.608897 4.136887 3.668325 5.201065 1.790486 1.789770 0.000000 2.767448 4.191562 4.417172 2.497145 2.191473 2.761438 3.156290 3.513353 1.102863 3.225312 3.085100 2.637526 3.806929 4.253276 3.838841 4.355203 3.800099 0.000000 3.428411 5.410214 5.754359 3.856830 2.176338 2.943722 4.047415 2.785268 1.105532 4.275132 4.362418 2.659399 3.662981 5.030184 2.643080 3.823664 3.055170 1.787657 0.000000 2.642779 4.641202 5.884001 4.238468 2.178410 3.532628 4.184800 2.824383 1.103417 3.739682 4.589327 3.722245 4.324861 5.216615 3.269335 3.797950 2.584447 1.798131 1.791767 0.000000 5.163166 4.123436 0.995862 2.413347 5.398394 4.494330 3.274596 6.837570 5.582880 4.025515 1.968048 4.452596 5.199115 3.397348 7.286368 7.019070 7.528837 4.739174 6.177300 6.327420 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:8,9,6,7,11,10,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:21OO1OO1CCCCCC3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s2s7;s3s4s7;s6;s6;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7524516 0.8585150 0.7037143 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= 3741 NPrTT= 19176 LenC2= 3582 LenP2D= 12891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.80D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.638935024396 -572.732369518448 -0.093434494052 -572.788842669026 -0.056473150578 -572.285387731828 0.503454937198 -572.934982143871 -0.649594412043 -572.967672890490 -0.032690746619 -572.968851174706 -0.001178284216 -572.969039139521 -0.000187964815 -572.969055685447 -0.000016545926 -572.969058846697 -0.000003161250 -572.969142387858 -0.000083541161 -572.969142505291 -0.000000117433 -572.969142456487 0.000000048804 -572.969142546618 -0.000000090131 -572.969142554278 -0.000000007661 -572.969142554502 -0.000000000224 -572.969142554521 -0.000000000018 -572.969142554537 -0.000000000016 -572.969142555 18 5.703993363284e+02 -2.641403796596e+03 8.481372261809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.16D+02 4.69D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 5.58D+01 2.14D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.92D-01 6.37D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 8.14D-05 1.08D-03. 39 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 7.37D-09 8.58D-06. 5 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 7.84D-13 8.79D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 2.82D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.561 7.413 84.161 -0.444 1.659 68.630 163.290 27.235 163.813 3.570 5.856 115.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.500S 2018-03-25T14:12:48.000+02:00 -18.82924 -18.81088 -18.78669 -18.76838 -10.05976 -10.04053 -9.98811 -9.95528 -9.92886 -9.90382 -9.89485 -1.03750 -1.01378 -0.95695 -0.94814 -0.76594 -0.73402 -0.63988 -0.63943 -0.58400 -0.55143 -0.51338 -0.48783 -0.44412 -0.43244 -0.42334 -0.41648 -0.39717 -0.38888 -0.38574 -0.37321 -0.36266 -0.35424 -0.34933 -0.33591 -0.31864 -0.31572 -0.30548 -0.29404 -0.25949 -0.25313 -0.23399 -0.07874 -0.04758 0.02101 0.04181 0.06641 0.08534 0.08661 0.10446 0.11148 0.11773 0.12007 0.13332 0.15738 0.15796 0.16524 0.17485 0.18698 0.19831 0.20067 0.21438 0.22546 0.23533 0.24493 0.27399 0.28524 0.29151 0.30799 0.31614 0.33191 0.33943 0.35086 0.37287 0.38007 0.39228 0.39922 0.41293 0.42209 0.44651 0.46173 0.47227 0.48400 0.51454 0.53603 0.55128 0.59240 0.60446 0.65528 0.70628 0.71906 0.76120 0.78529 0.79134 0.80438 0.82170 0.84930 0.87101 0.89696 0.91179 0.94007 0.95771 0.96237 1.02669 1.04949 1.06024 1.08479 1.11263 1.12402 1.13551 1.20140 1.24226 1.25799 1.27870 1.38300 1.54724 1.65928 1.70585 1.74924 22.32139 22.44928 22.48503 22.56677 22.62389 22.63489 22.65179 41.43511 41.48868 41.52827 41.55003 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 O O O O C C C C C C C H H H H H H H H H H -0.221754 -0.187330 -0.393299 -0.228921 0.345235 -0.529333 -0.314058 -0.714097 -0.705642 0.172650 0.187536 0.257118 0.247621 0.301448 0.215609 0.230225 0.239232 0.268512 0.209710 0.234938 0.384598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.221754 -0.187330 -0.008700 -0.228921 0.345235 -0.024594 -0.012610 -0.029030 0.007519 0.172650 0.187536 0.00000 -4.34499613e-01 -1.25129499e+00 1.09501935e+00 1.03560932e+02 7.41256349e+00 8.41606177e+01 -4.43531210e-01 1.65947202e+00 6.86295015e+01 -4.5107 -2.9709 -0.0010 -0.0009 -0.0006 6.4878 43.2279 78.9832 85.5618 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 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