Gaussian 09 GINC-KIMIK2020 CBGUSER 000273448 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.2204999999999 0 1 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6695.inp" -scrdir="/scratch/" chk=000273448.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 000273448 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 7 10 7 11 13 14 12 13 12 23 24 8 9 12 15 16 13 17 18 11 19 20 21 22 25 26 27 1.8332 1.8246 1.8334 1.8265 1.3765 1.4531 1.2214 1.2093 1.3942 1.0032 1.01 1.5166 1.5154 1.5168 1.1106 1.127 1.5024 1.1155 1.1309 1.507 1.1085 1.109 1.1078 1.1091 1.0948 1.0943 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 7 7 13 12 12 23 1 1 1 2 2 8 7 7 7 12 12 15 7 7 7 13 13 17 1 1 1 11 11 19 2 2 2 10 10 21 4 4 6 3 3 5 3 3 3 25 25 26 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 14 23 24 24 2 8 9 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 6 8 8 5 9 9 25 26 27 26 27 27 98.6009 99.3797 116.6524 123.0835 119.0754 116.0354 107.9278 108.1949 108.796 108.8667 108.4316 114.4428 111.1999 111.1385 109.509 112.4263 107.8961 104.3685 111.4016 112.2892 109.9888 110.3408 108.2746 104.2398 108.1203 109.6658 107.2597 112.3934 112.3526 106.9154 108.4114 109.49 107.1469 112.3327 112.2667 107.0462 119.5568 124.0767 116.2885 122.1181 108.4806 129.3902 102.5651 109.305 109.7594 112.0353 112.0703 110.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 10 10 10 7 7 7 11 11 11 7 7 7 14 14 13 13 13 23 23 24 24 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 15 15 16 16 7 7 17 17 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 13 13 14 14 14 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 2 8 9 11 19 20 1 8 9 10 21 22 5 9 25 26 27 4 8 4 8 12 15 16 12 15 16 12 15 16 13 17 18 13 17 18 13 17 18 4 6 4 6 4 6 3 5 3 5 3 5 2 21 22 2 21 22 2 21 22 -14.8836 -132.5353 102.5771 37.1233 -85.7391 158.502 -6.6649 110.5531 -124.3606 31.8761 -90.9873 153.2513 0.6208 -178.2748 -175.6315 65.3325 -56.3491 -170.0074 13.074 -5.9298 177.1516 171.114 45.051 -69.7363 54.0659 -71.997 173.2156 -67.4234 166.5136 51.7263 52.0119 -72.3315 172.0747 169.1521 44.8087 -70.7852 -69.1199 166.5366 50.9428 47.0506 -136.1856 172.3975 -10.8387 -73.0591 103.7046 -148.2474 32.9629 -22.8137 158.3966 90.683 -88.1068 -45.0115 76.1131 -163.1797 76.1741 -162.7014 -41.9942 -163.1829 -42.0584 78.6488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6404 LenP2D= 20405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00109 0.00323 0.00770 0.00850 0.00871 0.00975 0.01624 0.01807 0.02036 0.03693 0.03901 0.04241 0.04309 0.04378 0.04759 0.05201 0.05443 0.05738 0.06006 0.06362 0.08000 0.09197 0.09555 0.09682 0.10166 0.10647 0.10825 0.10946 0.11097 0.12327 0.13254 0.13366 0.14657 0.15783 0.15897 0.16008 0.16071 0.16178 0.18670 0.20278 0.20832 0.22183 0.23196 0.24129 0.24191 0.24367 0.24808 0.25476 0.26399 0.29318 0.29869 0.30534 0.30723 0.30958 0.31187 0.31966 0.32189 0.32619 0.32707 0.32766 0.32820 0.33110 0.34271 0.34281 0.34512 0.37890 0.40177 0.45135 0.46453 0.47327 0.47877 0.49781 0.88475 0.98278 RFO step: Lambda=-2.37377923D-08. 1 2 3 0.00169187 0.00000133 0.00000000 0.00000068 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A41 A42 A43 A44 A45 A46 A47 A48 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 D56 D57 D58 D59 D60 3.62672 3.56595 3.65955 3.58100 2.63863 2.80349 2.39686 2.37129 2.61501 1.92460 1.92717 2.91302 2.91924 2.90466 2.08754 2.09505 2.87177 2.08153 2.09712 2.88911 2.08301 2.08612 2.08152 2.08678 2.07652 2.08439 2.08405 1.65668 1.69822 2.01830 2.13253 2.06718 2.08337 1.87851 1.86441 1.92880 1.91490 1.86443 2.00933 1.99239 1.89497 1.88755 1.91056 1.88419 1.89183 2.00492 1.92439 1.87614 1.89555 1.88515 1.87295 1.87306 1.91104 1.85312 1.95301 1.95679 1.91331 1.89472 1.90536 1.85129 1.94103 1.94865 1.92005 2.11769 2.17430 1.99111 2.13416 1.91535 2.23334 1.82752 1.92467 1.92292 1.94087 1.94175 1.90529 -0.43813 -2.49357 1.59178 0.82284 -1.30049 2.91847 0.03045 2.05293 -2.04124 0.52081 -1.59777 2.61719 0.02388 -3.09185 3.12866 1.03931 -1.06503 -3.13997 0.01463 0.01686 -3.11172 3.07292 0.93640 -1.11290 1.04154 -1.09498 3.13890 -1.06173 3.08494 1.03564 1.07651 -1.07189 -3.10825 3.11516 0.96675 -1.06961 -1.03736 3.09743 1.06106 0.21123 -2.94385 2.33920 -0.81588 -1.88801 1.24009 -2.69343 0.47590 -0.52967 2.63966 1.49631 -1.61754 -0.89594 1.20060 -2.93064 1.20088 -2.98576 -0.83382 -2.92425 -0.82770 1.32424 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00017 0.00006 0.00023 0.00009 -0.00003 0.00005 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00003 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00017 0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00004 0.00013 0.00009 -0.00014 0.00000 -0.00004 0.00006 0.00002 -0.00004 0.00008 -0.00006 -0.00007 0.00007 0.00005 -0.00005 -0.00005 0.00001 -0.00003 0.00007 -0.00001 0.00002 0.00011 -0.00007 -0.00012 0.00010 -0.00007 0.00006 0.00001 -0.00009 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00103 -0.00091 -0.00101 0.00047 0.00030 0.00044 0.00122 0.00129 0.00114 -0.00100 -0.00102 -0.00102 0.00000 0.00007 -0.00004 -0.00004 -0.00004 0.00060 0.00098 0.00018 0.00055 -0.00098 -0.00113 -0.00104 -0.00094 -0.00109 -0.00100 -0.00079 -0.00095 -0.00085 -0.00005 -0.00007 -0.00003 -0.00005 -0.00007 -0.00003 -0.00027 -0.00029 -0.00024 0.00185 0.00146 0.00198 0.00159 0.00190 0.00151 0.00061 0.00068 0.00068 0.00075 0.00062 0.00069 0.00035 0.00032 0.00026 0.00045 0.00042 0.00036 0.00032 0.00030 0.00023 -0.00018 -0.00006 0.00011 0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00008 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00005 0.00010 -0.00006 0.00003 -0.00008 -0.00001 0.00004 0.00009 -0.00003 0.00001 -0.00006 -0.00003 -0.00001 0.00011 0.00005 -0.00001 -0.00004 -0.00002 -0.00007 0.00009 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00038 -0.00031 -0.00037 0.00014 0.00019 0.00009 0.00044 0.00039 0.00042 -0.00038 -0.00038 -0.00045 0.00011 0.00002 -0.00031 -0.00033 -0.00032 -0.00001 0.00005 -0.00006 0.00001 -0.00004 -0.00005 -0.00014 0.00005 0.00003 -0.00006 0.00003 0.00001 -0.00008 -0.00009 -0.00006 -0.00014 -0.00013 -0.00011 -0.00018 -0.00014 -0.00011 -0.00019 0.00062 0.00055 0.00062 0.00055 0.00073 0.00066 0.00049 0.00039 0.00048 0.00038 0.00060 0.00051 0.00019 0.00019 0.00024 0.00016 0.00017 0.00022 0.00028 0.00028 0.00033 -0.00036 0.00000 0.00034 0.00010 0.00000 0.00004 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00002 -0.00003 -0.00003 0.00000 0.00004 -0.00009 0.00013 0.00012 -0.00017 0.00001 -0.00002 0.00005 0.00001 -0.00008 0.00010 -0.00011 0.00003 0.00002 0.00007 -0.00013 -0.00006 0.00004 0.00006 0.00004 0.00000 -0.00004 0.00008 -0.00008 -0.00001 0.00015 -0.00009 0.00003 -0.00001 -0.00016 0.00008 -0.00003 0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00140 -0.00123 -0.00138 0.00062 0.00049 0.00052 0.00166 0.00168 0.00156 -0.00137 -0.00140 -0.00147 0.00011 0.00009 -0.00035 -0.00038 -0.00036 0.00059 0.00103 0.00012 0.00056 -0.00101 -0.00119 -0.00118 -0.00089 -0.00106 -0.00105 -0.00077 -0.00094 -0.00093 -0.00015 -0.00014 -0.00017 -0.00019 -0.00018 -0.00021 -0.00041 -0.00040 -0.00043 0.00248 0.00202 0.00260 0.00214 0.00263 0.00217 0.00110 0.00107 0.00116 0.00113 0.00122 0.00119 0.00053 0.00051 0.00050 0.00061 0.00059 0.00058 0.00060 0.00058 0.00056 3.62637 3.56595 3.65989 3.58110 2.63863 2.80353 2.39687 2.37134 2.61501 1.92459 1.92717 2.91304 2.91924 2.90465 2.08755 2.09507 2.87176 2.08153 2.09712 2.88915 2.08300 2.08613 2.08150 2.08677 2.07652 2.08439 2.08404 1.65654 1.69824 2.01827 2.13250 2.06719 2.08341 1.87841 1.86455 1.92892 1.91473 1.86445 2.00932 1.99245 1.89498 1.88747 1.91066 1.88408 1.89185 2.00494 1.92446 1.87601 1.89549 1.88519 1.87301 1.87310 1.91104 1.85308 1.95309 1.95671 1.91330 1.89487 1.90527 1.85132 1.94101 1.94849 1.92013 2.11766 2.17435 1.99109 2.13412 1.91538 2.23335 1.82751 1.92467 1.92289 1.94091 1.94176 1.90529 -0.43954 -2.49480 1.59040 0.82345 -1.30000 2.91899 0.03211 2.05460 -2.03968 0.51944 -1.59917 2.61572 0.02399 -3.09176 3.12831 1.03894 -1.06539 -3.13939 0.01566 0.01698 -3.11116 3.07190 0.93522 -1.11408 1.04065 -1.09604 3.13785 -1.06249 3.08401 1.03471 1.07637 -1.07203 -3.10842 3.11497 0.96657 -1.06982 -1.03776 3.09703 1.06063 0.21371 -2.94184 2.34180 -0.81374 -1.88539 1.24225 -2.69233 0.47697 -0.52852 2.64079 1.49753 -1.61635 -0.89541 1.20112 -2.93015 1.20149 -2.98517 -0.83325 -2.92365 -0.82712 1.32480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007388 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.396170e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 7 10 7 11 13 14 12 13 12 23 24 8 9 12 15 16 13 17 18 11 19 20 21 22 25 26 27 1.9192 1.887 1.9366 1.895 1.3963 1.4835 1.2684 1.2548 1.3838 1.0185 1.0198 1.5415 1.5448 1.5371 1.1047 1.1087 1.5197 1.1015 1.1097 1.5289 1.1023 1.1039 1.1015 1.1043 1.0988 1.103 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 7 7 13 12 12 23 1 1 1 2 2 8 7 7 7 12 12 15 7 7 7 13 13 17 1 1 1 11 11 19 2 2 2 10 10 21 4 4 6 3 3 5 3 3 3 25 25 26 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 11 14 23 24 24 2 8 9 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 6 8 8 5 9 9 25 26 27 26 27 27 94.9205 97.301 115.64 122.185 118.4409 119.3684 107.6304 106.8231 110.5119 109.7154 106.8242 115.1264 114.1557 108.5739 108.1485 109.467 107.956 108.3937 114.8737 110.2593 107.4949 108.6072 108.0111 107.3122 107.3187 109.4947 106.176 111.8993 112.116 109.6246 108.5593 109.1692 106.0713 111.2126 111.6492 110.0107 121.3347 124.5782 114.0824 122.2782 109.7414 127.9611 104.7094 110.2755 110.175 111.2038 111.2542 109.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 7 7 7 11 11 11 7 7 7 14 14 13 13 13 23 23 24 24 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 15 15 16 16 7 7 17 17 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 13 13 14 14 14 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964969 0.000000 3.920843 4.950301 0.000000 4.714246 3.371774 4.818090 0.000000 3.186106 4.730984 2.264339 4.085895 0.000000 5.050925 3.816021 6.505938 2.261739 5.184168 0.000000 1.833194 1.833388 3.610508 2.938282 2.935904 3.648179 0.000000 2.719691 2.731196 4.451662 2.422492 3.044854 2.473393 1.516551 0.000000 2.728917 2.722939 2.337307 2.949516 2.454729 4.469039 1.515352 2.549130 0.000000 1.824591 2.710322 4.972317 5.579157 4.841804 5.856831 2.773117 3.936882 3.629067 0.000000 2.703837 1.826457 5.739423 5.075076 5.493393 5.090390 2.790831 3.740938 3.879609 1.507046 0.000000 4.105555 3.032267 5.128680 1.221367 3.978466 1.394191 2.502866 1.516811 3.106828 5.040026 4.497590 0.000000 3.004179 4.092404 1.376486 3.802724 1.209327 5.251699 2.492999 3.119013 1.502405 4.348321 4.965385 3.909061 0.000000 4.864772 6.322630 1.453128 5.945441 2.685378 7.559152 4.838016 5.479402 3.699924 6.066236 6.991641 6.224302 2.408482 0.000000 2.784674 3.044922 5.343360 3.320493 3.788986 2.576595 2.178985 1.110550 3.496779 3.883549 3.604105 2.195288 4.008166 6.304353 0.000000 2.992964 3.738663 4.114311 2.833892 2.275775 3.082426 2.170635 1.127013 2.750686 4.553625 4.649950 2.149764 2.741774 4.900901 1.767674 0.000000 3.063650 2.807860 2.386100 3.751338 3.293607 5.329706 2.196074 3.510997 1.115457 3.457228 3.782913 4.010127 2.160218 3.829881 4.357056 3.828245 0.000000 3.742687 3.016019 2.854886 2.153689 2.974585 4.089797 2.178722 2.754036 1.130897 4.569436 4.534899 2.721668 2.145159 4.161476 3.823588 2.977100 1.773066 0.000000 2.432926 3.079888 4.633156 5.909942 5.011553 6.540680 3.194303 4.576447 3.603602 1.108473 2.184654 5.580571 4.310757 5.740131 4.734848 5.129710 3.108537 4.557843 0.000000 2.399937 3.706252 5.780050 6.560419 5.528418 6.611977 3.724684 4.708941 4.642266 1.108983 2.184544 5.911390 5.181055 6.728989 4.450980 5.250093 4.499807 5.621703 1.781543 0.000000 3.071084 2.431741 6.514778 5.360313 5.921669 4.889644 3.263762 3.806945 4.588562 2.183397 1.107814 4.572435 5.587918 7.706165 3.354133 4.737760 4.690296 5.193309 3.103177 2.462250 0.000000 3.700301 2.400133 6.401091 5.767360 6.434988 5.860745 3.719245 4.739029 4.602423 2.183603 1.109141 5.316574 5.782297 7.696599 4.649553 5.684136 4.285095 5.178477 2.461895 2.685006 1.782645 0.000000 5.012608 4.000410 7.027144 3.172980 5.557883 1.003229 3.896385 2.675795 4.971358 5.755420 4.952500 2.115945 5.717665 8.055645 2.338758 3.321613 5.816832 4.783107 6.569627 6.374014 4.540760 5.751786 0.000000 5.974356 4.412737 7.142544 2.495990 5.958662 1.010003 4.458254 3.400552 5.116383 6.679934 5.802947 2.081459 5.960293 8.213882 3.580776 3.970152 5.916525 4.555450 7.305424 7.474514 5.629347 6.461858 1.707651 0.000000 5.571997 6.881637 2.000576 6.690548 3.731041 8.432124 5.571932 6.374785 4.330869 6.541793 7.505341 7.065539 3.256859 1.094782 7.219533 5.892207 4.199116 4.760892 6.043700 7.196855 8.314048 8.094048 8.959766 9.048429 0.000000 5.472059 6.767578 2.088155 5.817033 2.742651 7.465977 5.214566 5.597416 4.062438 6.821150 7.623366 6.176969 2.726875 1.094274 6.472580 4.888222 4.389274 4.284010 6.592955 7.526012 8.275797 8.380713 8.026233 8.055213 1.815186 0.000000 4.564506 6.504290 2.094292 6.393802 2.621820 7.749602 4.916941 5.510110 4.053858 5.857919 6.933169 6.472921 2.669737 1.094872 6.183633 4.863773 4.254536 4.710282 5.617913 6.367731 7.563411 7.699904 8.124567 8.497989 1.816056 1.801706 0.000000 0.6655289 0.4590109 0.3265409 -14.01490 -10.02144 -10.00681 -9.97091 -9.94094 -9.93836 -9.93782 -9.91078 -9.90570 -7.68409 -7.68404 -5.70757 -5.70755 -5.70223 -5.70215 -5.69243 -5.69238 -1.02441 -0.97414 -0.94270 -0.82615 -0.81504 -0.74288 -0.69276 -0.68474 -0.65175 -0.62432 -0.55411 -0.54587 -0.51464 -0.49482 -0.47658 -0.45347 -0.44288 -0.43650 -0.42943 -0.41990 -0.40963 -0.40310 -0.39008 -0.37480 -0.36250 -0.35797 -0.35320 -0.34284 -0.33291 -0.32157 -0.31505 -0.29690 -0.29441 -0.26620 -0.25351 -0.23205 -0.22777 -0.20716 -0.19689 -0.19660 -0.03105 -0.02478 -0.00568 0.01903 0.03338 0.04852 0.06244 0.06829 0.09684 0.10570 0.11023 0.11471 0.12786 0.13736 0.14217 0.14843 0.15793 0.16379 0.17427 0.17984 0.18407 0.19521 0.19638 0.20425 0.21133 0.23111 0.23461 0.23821 0.25302 0.25803 0.26744 0.27408 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4.143373 2.142645 3.904139 4.339503 3.839466 0.000000 3.828996 2.935871 2.843276 2.242045 3.021879 4.147052 2.156077 2.835911 1.109747 4.399321 4.426678 2.805694 2.140993 4.172032 3.834552 3.189901 1.781109 0.000000 2.482771 3.067927 4.606492 5.665867 5.053025 6.832580 3.086854 4.546288 3.338220 1.102280 2.193059 5.603502 4.240632 5.856328 4.763950 5.002075 2.675182 4.174082 0.000000 2.437246 3.788326 5.916575 6.556377 5.802694 7.190946 3.781526 4.898324 4.570464 1.103927 2.197010 6.177851 5.317436 7.012084 4.726493 5.318703 4.208556 5.470100 1.803064 0.000000 3.026058 2.484960 6.690147 5.384792 6.154417 5.772477 3.338233 4.024216 4.613103 2.183879 1.101491 4.960103 5.749172 7.962405 3.539791 4.846106 4.596658 5.139968 3.105499 2.483757 0.000000 3.762272 2.443152 6.520628 5.667819 6.615133 6.686465 3.785647 4.909835 4.569814 2.191462 1.104277 5.637067 5.883985 7.907799 4.773825 5.766644 4.171880 5.000297 2.489712 2.667997 1.806978 0.000000 5.202032 4.860481 6.645882 3.235900 4.797341 1.018454 4.116047 2.610299 4.993394 6.474226 6.035735 2.110345 5.300601 7.396265 2.476657 2.769957 6.011574 4.834985 7.078906 7.199737 5.807103 6.955704 0.000000 6.171446 5.055916 6.798781 2.536022 5.337738 1.019817 4.641818 3.394484 5.162024 7.212336 6.614480 2.073438 5.608513 7.612063 3.628403 3.729777 6.151087 4.625921 7.637072 8.092136 6.571293 7.373568 1.759550 0.000000 6.064452 7.170345 2.058210 6.693095 3.788025 7.997828 5.776485 6.461936 4.441281 6.868660 7.832581 6.936273 3.315321 1.098850 7.429947 5.970528 4.354969 4.785592 6.252420 7.535334 8.629714 8.376821 8.403106 8.516070 0.000000 5.827635 6.896833 2.133460 5.754142 2.706656 6.729535 5.288874 5.550232 4.104809 7.016495 7.810256 5.866941 2.726851 1.103014 6.549381 4.890477 4.473464 4.300701 6.639432 7.762324 8.462013 8.517297 7.090569 7.195845 1.816831 0.000000 5.044379 6.807008 2.132058 6.453371 2.708389 7.296919 5.115447 5.605603 4.140252 6.212587 7.287663 6.357387 2.735880 1.102830 6.448940 4.915416 4.298794 4.756509 5.839920 6.761312 7.912050 8.012418 7.499154 7.957157 1.817225 1.797653 0.000000 0.5839895 0.4537429 0.3153654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6362 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.77D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1387.98235553347 -1387.91290878780 0.069446745668 -1388.19319212463 -0.280283336835 -1388.13488595851 0.058306166119 -1388.27577309469 -0.140887136173 -1388.30025514464 -0.024482049955 -1388.30043040255 -0.000175257911 -1388.30063148033 -0.000201077778 -1388.30064551351 -0.000014033174 -1388.30083428882 -0.000188775309 -1388.30083432549 -0.000000036678 -1388.30083447504 -0.000000149547 -1388.30083465692 -0.000000181880 -1388.30083468949 -0.000000032567 -1388.30083469165 -0.000000002164 -1388.30083469167 -0.000000000017 -1388.30083469168 -0.000000000010 -1388.30083469168 -0.000000000004 -1388.30083469 18 1.384402759994e+03 -5.711926965012e+03 1.722487574975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31694946e-01 9.04674727e-01 -5.16199292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016901527 0.010188243 -0.040265510 0.022518073 -0.007905360 0.037467874 0.001588769 0.008508062 0.016431589 -0.033700753 -0.017687739 0.057775770 -0.003444557 -0.030929131 -0.061775270 -0.004160589 0.006617647 -0.000284064 -0.003531005 -0.004506161 0.000720821 -0.005808472 -0.015740366 -0.025524703 -0.004471664 -0.010401165 0.026696330 -0.004945798 0.026306846 0.005225722 0.023378498 0.013404725 -0.004899517 0.037602836 -0.001641911 -0.048811996 0.003490462 0.022532296 0.054434309 -0.004652481 0.002674409 0.003214605 0.000604822 0.000888779 0.007026432 0.006383306 0.003828120 0.007438676 0.000302683 -0.003015480 -0.010298730 -0.000437874 0.007437355 -0.009520833 0.003562971 -0.002740459 0.000479589 0.000828077 -0.003291462 0.001005363 -0.004055873 0.001206100 -0.000740265 -0.003019302 -0.001312642 -0.001129928 0.004685613 0.006938303 -0.012887548 -0.000879649 -0.007477172 0.007859788 -0.006787487 -0.000031962 -0.001605495 -0.004967966 -0.004651150 -0.002658716 -0.003181113 0.000801275 -0.005374290 0.061775270 0.017766215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1388.32486668625 -1388.32491343360 -0.000046747351 -1388.32491363668 -0.000000203074 -1388.32508003905 -0.000166402369 -1388.32507910844 0.000000930604 -1388.32508045012 -0.000001341676 -1388.32508047202 -0.000000021903 -1388.32508052095 -0.000000048931 -1388.32508052176 -0.000000000808 -1388.32508052192 -0.000000000156 -1388.32508052190 0.000000000015 -1388.32508052194 -0.000000000033 -1388.32508052 12 1.383363806500e+03 -5.648364304695e+03 1.691504921836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.083067 -88.077033 -18.805298 -18.759688 -18.736974 -14.025187 -10.028314 -10.010660 -9.979201 -9.947812 -9.939033 -9.934377 -9.914090 -9.911242 -7.683897 -7.677446 -5.707288 -5.702949 -5.701075 -5.696447 -5.692568 -5.686017 -1.006349 -0.948959 -0.927935 -0.830781 -0.784235 -0.728830 -0.686997 -0.665118 -0.647071 -0.618399 -0.550224 -0.540540 -0.516894 -0.499631 -0.472134 -0.446070 -0.437580 -0.428254 -0.424006 -0.411324 -0.407220 -0.404460 -0.388404 -0.372812 -0.356483 -0.354627 -0.340631 -0.338674 -0.322503 -0.315184 -0.313578 -0.300954 -0.290875 -0.264402 -0.256027 -0.232876 -0.226593 -0.206013 -0.197991 -0.191238 -0.046028 -0.030715 -0.022599 0.001531 0.015961 0.032901 0.047877 0.052603 0.091618 0.101305 0.104642 0.109510 0.128150 0.134146 0.140699 0.150084 0.156497 0.167459 0.171928 0.179224 0.183648 0.188380 0.197357 0.199860 0.210043 0.220749 0.234846 0.236232 0.243391 0.255846 0.265848 0.271684 0.282488 0.289750 0.299844 0.302182 0.319501 0.326313 0.355174 0.364789 0.369364 0.391242 0.394507 0.413278 0.415915 0.434244 0.441384 0.461838 0.469063 0.480873 0.493354 0.498840 0.500483 0.513189 0.542901 0.562827 0.574026 0.621645 0.648591 0.654783 0.674116 0.685189 0.698137 0.724004 0.743499 0.760472 0.788613 0.814638 0.827396 0.839554 0.849327 0.865112 0.884656 0.893275 0.911037 0.919117 0.937848 0.951285 0.980958 0.999467 1.027408 1.044592 1.051517 1.076983 1.086487 1.091473 1.123199 1.143518 1.161462 1.176563 1.233485 1.256747 1.331824 1.346801 1.445397 1.657311 1.687332 1.763963 5.141858 5.168968 5.178016 5.183080 5.255017 5.278457 7.432932 7.457611 22.391009 22.430043 22.488485 22.506918 22.542506 22.607929 22.653911 22.667300 31.453194 41.503117 41.538434 41.573021 191.674278 191.699870 121.096150 121.096204 29.115983 29.116940 29.117502 22.045796 15.957683 15.959198 15.961646 15.958525 15.957462 15.957447 15.954843 15.954384 18.392963 18.393548 17.453385 17.459727 17.453680 17.460481 17.473535 17.474124 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22730 0.97838 1.00779 1.07531 0.86936 1.80990 1.78836 1.79618 0.20946 0.21281 0.21201 0.84251 0.56653 0.66174 0.89076 0.31509 0.55047 0.74109 1.22728 0.97867 1.00752 1.07991 0.86151 1.79986 1.79375 1.80028 0.21124 0.21187 0.21119 0.71090 0.63714 0.71636 0.62771 0.46709 0.64427 1.13243 0.85925 0.95430 0.89217 0.96716 1.23351 1.20922 0.14683 0.45020 0.42096 1.13251 0.85920 0.97129 0.86238 1.08154 1.26652 1.03224 0.39266 0.45363 0.22072 1.13252 0.85917 0.97438 0.85753 1.30654 1.03236 1.04177 0.45327 0.33425 0.26540 1.15914 0.83128 0.82511 0.73574 1.14030 1.00601 0.99379 0.47102 0.25088 0.20735 1.17464 0.81393 0.69840 0.85124 0.82779 0.83859 0.79655 0.20525 0.15497 0.20791 1.17424 0.81411 0.72202 0.65201 0.94728 0.84524 0.89646 0.21853 0.04817 0.17232 1.17424 0.81406 0.72451 0.64053 0.83131 0.95561 0.90256 0.03459 0.21126 0.15087 1.17436 0.81422 0.72042 0.75013 0.88105 0.85937 0.89447 0.16655 0.17159 0.19344 1.17436 0.81422 0.72055 0.74686 0.89788 0.82351 0.91211 0.14301 0.17640 0.22039 1.17462 0.81413 0.79450 0.23841 0.73728 0.85253 0.86142 0.12668 0.08554 0.03631 1.17470 0.81394 0.80903 0.25373 0.85529 0.74975 0.81100 0.02967 0.13659 0.08865 1.17437 0.81433 0.75161 0.67276 0.72840 0.96040 0.94045 0.09754 0.18981 0.17646 0.50652 0.23370 0.49784 0.19383 0.50606 0.22654 0.49253 0.18763 0.50921 0.21838 0.50718 0.22627 0.50972 0.21852 0.50742 0.22880 0.49284 0.18606 0.48736 0.17787 0.51315 0.25321 0.50988 0.24919 0.50980 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N C C C C C C C C H H H H H H H H H H H H H 0.244962 0.272345 -0.266014 -0.272682 -0.257209 -0.620606 -0.569274 -0.490380 -0.439531 -0.625588 -0.629300 0.278557 0.277650 -0.506135 0.259778 0.308333 0.267397 0.319844 0.272400 0.266548 0.271755 0.263776 0.321102 0.334768 0.233647 0.240929 0.242928 0.00000 2.30075081e-01 2.54217210e-01 -8.61464617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5848 0.6462 -2.1896 2.3567 -83.1879 -79.5863 -105.5188 -2.0176 -8.6239 6.6665 6.2431 9.8447 -16.0878 -2.0176 -8.6239 6.6665 -140.6946 -112.8984 1.5772 26.2821 -44.9890 -9.8472 -25.0275 -38.3250 -10.8775 17.6090 -2103.4028 -1579.6687 -602.6664 -125.6626 -65.6713 -172.1777 74.3873 -55.2919 79.3909 -604.0637 -512.7293 -412.4968 34.1323 -44.2573 -50.9898 0 -1388.3250805 4.868E-9 1.731E-5 4.6415984,7.319301,-11.9608994,-1.5000557,-6.4116505,4.9563704 C01 [X(C8H13N1O3S2)] 0.2300751 0.2542172 -0.8614646 @ 0.000020416 -0.000026032 0.000041218 0.000035160 0.000001735 0.000022351 -0.000014756 0.000012172 -0.000010421 -0.000002177 -0.000014938 -0.000000771 -0.000022455 -0.000015451 -0.000032911 -0.000000094 -0.000018597 0.000007054 -0.000057268 0.000017103 -0.000073180 0.000005827 -0.000009293 -0.000008906 -0.000014734 0.000005627 0.000005834 -0.000028742 0.000015814 0.000007813 0.000026586 -0.000001530 -0.000001998 0.000022625 0.000022789 0.000013087 0.000035719 0.000012490 0.000040066 -0.000002640 -0.000009510 -0.000000096 0.000006531 0.000000108 0.000002474 -0.000002121 0.000001271 0.000008802 -0.000008372 0.000002929 -0.000005643 0.000008516 -0.000002158 -0.000002963 0.000006264 -0.000003525 -0.000002533 0.000007993 -0.000007668 -0.000008698 -0.000005640 -0.000001474 0.000003627 -0.000016405 0.000000741 0.000005096 0.000002337 0.000008582 0.000007295 -0.000005814 0.000005388 -0.000002388 0.000001048 -0.000000083 -0.000004022 0.000001981 0.000002077 -0.000007928 0.000000215 0.000001435 -0.000002259 222.2204999999999 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273448 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H13NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2204999999999 0 1 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7522.inp" -scrdir="/scratch/" chk=000273448-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 000273448 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000361 0.000073 0.110845 0.032974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.1705009255 182 412 182 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112043 0.000000 4.276192 5.138614 0.000000 4.801785 3.227721 4.837420 0.000000 3.517328 4.890555 2.322849 4.098912 0.000000 5.219312 4.417305 6.211023 2.312826 4.614775 0.000000 1.919179 1.936552 3.739881 2.921552 3.021489 3.811285 0.000000 2.787818 2.853170 4.516644 2.486815 3.029861 2.452224 1.541506 0.000000 2.854358 2.805062 2.385900 3.003613 2.496000 4.497625 1.544797 2.604791 0.000000 1.887020 2.787939 5.110833 5.523245 5.057325 6.350737 2.804524 4.064717 3.552299 0.000000 2.759686 1.894985 5.914764 5.033889 5.717728 5.845406 2.876442 3.929901 3.889355 1.528853 0.000000 4.232403 3.268401 5.043581 1.268362 3.750504 1.383806 2.584197 1.537081 3.162274 5.246737 4.821595 0.000000 3.307568 4.240133 1.396300 3.823988 1.254830 4.932886 2.582766 3.154222 1.519673 4.462466 5.118854 3.796936 0.000000 5.291390 6.543920 1.483541 5.939455 2.722601 7.050486 4.984349 5.521181 3.763844 6.324027 7.252118 6.046524 2.437881 0.000000 2.861417 3.025987 5.491663 3.252410 3.927141 2.641583 2.163648 1.104677 3.532149 4.051214 3.749524 2.171331 4.132347 6.477865 0.000000 2.956052 3.837532 4.193876 3.105353 2.266766 2.795335 2.161018 1.108655 2.833526 4.573407 4.745584 2.154630 2.801571 4.947040 1.795083 0.000000 3.045425 2.917491 2.436729 3.853445 3.296199 5.507328 2.185891 3.543661 1.101499 3.204703 3.689815 4.143373 2.142646 3.904139 4.339504 3.839466 0.000000 3.828996 2.935870 2.843275 2.242045 3.021879 4.147053 2.156076 2.835911 1.109746 4.399321 4.426677 2.805694 2.140993 4.172031 3.834552 3.189901 1.781108 0.000000 2.482771 3.067928 4.606491 5.665868 5.053025 6.832581 3.086854 4.546288 3.338220 1.102280 2.193060 5.603503 4.240632 5.856328 4.763950 5.002075 2.675182 4.174082 0.000000 2.437246 3.788326 5.916574 6.556377 5.802694 7.190946 3.781526 4.898323 4.570464 1.103926 2.197011 6.177850 5.317435 7.012084 4.726493 5.318702 4.208556 5.470099 1.803063 0.000000 3.026058 2.484960 6.690147 5.384792 6.154417 5.772477 3.338234 4.024216 4.613104 2.183879 1.101492 4.960103 5.749172 7.962406 3.539791 4.846106 4.596658 5.139968 3.105500 2.483757 0.000000 3.762272 2.443152 6.520627 5.667819 6.615133 6.686465 3.785647 4.909834 4.569814 2.191461 1.104277 5.637066 5.883985 7.907799 4.773825 5.766644 4.171880 5.000296 2.489712 2.667997 1.806978 0.000000 5.202031 4.860480 6.645881 3.235900 4.797341 1.018454 4.116047 2.610298 4.993394 6.474226 6.035734 2.110345 5.300601 7.396265 2.476656 2.769957 6.011574 4.834985 7.078906 7.199736 5.807103 6.955703 0.000000 6.171445 5.055915 6.798781 2.536022 5.337737 1.019816 4.641818 3.394484 5.162024 7.212336 6.614480 2.073438 5.608512 7.612062 3.628402 3.729777 6.151087 4.625921 7.637072 8.092135 6.571293 7.373568 1.759550 0.000000 6.064453 7.170345 2.058211 6.693096 3.788026 7.997829 5.776485 6.461937 4.441281 6.868661 7.832581 6.936274 3.315321 1.098850 7.429948 5.970528 4.354969 4.785593 6.252420 7.535333 8.629714 8.376821 8.403106 8.516070 0.000000 5.827635 6.896832 2.133460 5.754142 2.706656 6.729536 5.288874 5.550233 4.104809 7.016496 7.810256 5.866941 2.726851 1.103014 6.549382 4.890477 4.473465 4.300701 6.639432 7.762324 8.462013 8.517297 7.090569 7.195845 1.816831 0.000000 5.044380 6.807007 2.132058 6.453371 2.708389 7.296920 5.115446 5.605603 4.140252 6.212588 7.287663 6.357388 2.735881 1.102830 6.448941 4.915416 4.298795 4.756509 5.839920 6.761311 7.912051 8.012419 7.499154 7.957157 1.817225 1.797653 0.000000 C8H13NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:14,10,11,8,9,12,13,7,6,4,5,3,1,2/E:(2,3)(13,14)/CRV:6.3,7.3,10.1,11.1/rA:27SSOO1O1NCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s4s6s8;s3s5s9;s3;s8;s8;s9;s9;s10;s10;s11;s11;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5839895 0.4537429 0.3153654 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= 7021 NPrTT= 34261 LenC2= 6362 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.77D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1388.00264400388 -1387.83962094254 0.163023061334 -1388.19050934402 -0.350888401475 -1388.15344804154 0.037061302478 -1388.28760763258 -0.134159591041 -1388.32407714169 -0.036469509111 -1388.32469356969 -0.000616428000 -1388.32482450860 -0.000130938907 -1388.32483478957 -0.000010280974 -1388.32483702083 -0.000002231255 -1388.32492219802 -0.000085177189 -1388.32492249088 -0.000000292865 -1388.32492229935 0.000000191533 -1388.32492257579 -0.000000276445 -1388.32492258758 -0.000000011788 -1388.32492258818 -0.000000000603 -1388.32492258826 -0.000000000071 -1388.32492258825 0.000000000009 -1388.32492258828 -0.000000000033 -1388.32492259 19 1.383364473060e+03 -5.648365672199e+03 1.691505775625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.86D-15 1.19D-09 XBig12= 1.88D+02 4.21D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.86D-15 1.19D-09 XBig12= 9.24D+01 2.19D+00. 81 vectors produced by pass 2 Test12= 8.86D-15 1.19D-09 XBig12= 3.45D-01 6.69D-02. 81 vectors produced by pass 3 Test12= 8.86D-15 1.19D-09 XBig12= 2.82D-04 1.05D-03. 59 vectors produced by pass 4 Test12= 8.86D-15 1.19D-09 XBig12= 2.26D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 8.86D-15 1.19D-09 XBig12= 1.20D-12 9.07D-08. 2 vectors produced by pass 6 Test12= 8.86D-15 1.19D-09 XBig12= 3.37D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.218 -6.223 144.809 -3.535 2.686 117.005 213.365 -13.585 241.444 -13.990 7.200 260.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.100S 2018-03-13T08:14:27.000+01:00 -88.08303 -88.07702 -18.80529 -18.75968 -18.73697 -14.02518 -10.02831 -10.01066 -9.97917 -9.94782 -9.93902 -9.93437 -9.91408 -9.91125 -7.68387 -7.67744 -5.70726 -5.70292 -5.70107 -5.69644 -5.69254 -5.68601 -1.00635 -0.94896 -0.92793 -0.83078 -0.78422 -0.72882 -0.68700 -0.66511 -0.64707 -0.61839 -0.55022 -0.54053 -0.51689 -0.49963 -0.47213 -0.44607 -0.43758 -0.42825 -0.42400 -0.41132 -0.40722 -0.40445 -0.38841 -0.37281 -0.35648 -0.35462 -0.34063 -0.33867 -0.32250 -0.31518 -0.31357 -0.30095 -0.29086 -0.26439 -0.25602 -0.23287 -0.22659 -0.20601 -0.19797 -0.19123 -0.04602 -0.03071 -0.02259 0.00154 0.01597 0.03292 0.04788 0.05260 0.09163 0.10131 0.10465 0.10951 0.12813 0.13415 0.14070 0.15009 0.15650 0.16746 0.17192 0.17922 0.18366 0.18838 0.19736 0.19986 0.21003 0.22076 0.23485 0.23623 0.24340 0.25585 0.26585 0.27170 0.28250 0.28975 0.29981 0.30220 0.31950 0.32632 0.35521 0.36477 0.36939 0.39123 0.39452 0.41330 0.41593 0.43424 0.44139 0.46185 0.46908 0.48090 0.49335 0.49886 0.50049 0.51317 0.54292 0.56283 0.57404 0.62168 0.64864 0.65480 0.67414 0.68520 0.69814 0.72401 0.74352 0.76049 0.78862 0.81465 0.82742 0.83957 0.84932 0.86514 0.88467 0.89329 0.91104 0.91912 0.93787 0.95129 0.98096 0.99948 1.02742 1.04459 1.05152 1.07699 1.08650 1.09148 1.12321 1.14351 1.16148 1.17657 1.23349 1.25676 1.33183 1.34680 1.44537 1.65732 1.68734 1.76397 5.14188 5.16901 5.17804 5.18309 5.25503 5.27848 7.43295 7.45763 22.39102 22.43005 22.48849 22.50692 22.54252 22.60794 22.65392 22.66730 31.45320 41.50312 41.53844 41.57303 191.67430 191.69989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N C C C C C C C C H H H H H H H H H H H H H 0.245229 0.272387 -0.266082 -0.272655 -0.257289 -0.620525 -0.569175 -0.490163 -0.439941 -0.625671 -0.629484 0.278393 0.277917 -0.506115 0.259739 0.308257 0.267465 0.319897 0.272379 0.266545 0.271783 0.263788 0.321084 0.334760 0.233638 0.240924 0.242914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O O N C C C C C C C C 0.245229 0.272387 -0.266082 -0.272655 -0.257289 0.035319 -0.569175 0.077833 0.147421 -0.086747 -0.093913 0.278393 0.277917 0.211362 0.00000 2.56107893e-01 -2.70907743e-01 8.48845222e-01 1.41218372e+02 -6.22270933e+00 1.44808524e+02 -3.53461603e+00 2.68617104e+00 1.17005380e+02 -15.7793 -14.2574 -8.0286 -0.0029 -0.0020 -0.0016 17.7392 25.9733 45.8842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4807 25.7470 45.8607 57.1619 80.4440 101.2765 109.2309 156.8370 166.5632 218.7930 242.0673 258.0632 266.0634 283.7294 307.1609 338.3710 388.7167 437.0185 475.0307 481.3624 520.9469 534.3145 570.7645 607.3069 624.4229 636.4804 641.9511 700.8909 710.3014 828.7121 848.0329 855.8437 905.0230 948.0954 952.2896 972.3295 1009.0373 1022.5331 1058.7412 1103.2583 1112.3869 1116.3760 1144.9373 1148.6414 1174.4850 1232.3006 1251.1122 1254.6237 1285.4866 1291.7689 1328.5991 1365.9334 1420.6886 1422.2806 1423.7961 1433.7271 1441.5851 1452.7391 1463.9593 1593.4047 1631.9357 1642.2178 2980.0297 2982.9172 3004.7094 3020.9012 3028.9713 3059.6144 3090.6038 3092.5614 3106.6791 3110.5207 3149.1090 3518.1397 3673.7919 4.6793 4.3908 4.6322 6.5405 5.6674 1.1250 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