Gaussian 09 GINC-KIMIK2033 CBGUSER 000185439 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23122.inp" -scrdir="/scratch/" chk=000185439.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 000185439 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 6 10 5 13 7 13 8 15 7 9 8 9 11 11 16 12 17 18 19 14 20 21 22 23 24 25 26 27 28 29 1.3823 1.4598 1.3937 1.4629 1.3872 1.4687 1.3736 1.4496 1.4216 1.379 1.4199 1.4105 1.3803 1.4135 1.0866 1.5273 1.101 1.1063 1.0838 1.5245 1.1161 1.1066 1.0979 1.0977 1.0977 1.0961 1.0955 1.0937 1.0934 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 6 5 7 8 2 2 7 1 1 8 3 3 5 4 4 6 5 5 6 1 1 1 12 12 17 7 7 8 10 10 10 14 14 20 2 2 2 3 3 22 12 12 12 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 13 13 15 7 9 9 8 9 9 5 11 11 6 11 11 6 16 16 12 17 18 17 18 18 8 19 19 14 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5935 105.7897 105.9289 117.4003 110.0493 127.7692 122.1813 118.2707 119.6981 121.8339 110.0342 127.1833 122.7823 113.8074 124.6508 121.5394 115.9702 122.9662 121.0514 111.109 109.0938 99.6585 113.4591 112.5452 110.0985 115.6772 121.5183 122.8034 112.8619 108.2423 109.91 109.8528 110.0508 105.6556 108.194 108.0436 108.017 107.7195 107.6903 116.903 111.3441 111.1347 111.9189 107.2309 107.5629 107.4178 110.5644 110.3397 101.4019 112.1005 110.8376 111.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 10 10 6 6 6 13 13 5 5 5 13 13 7 7 7 15 15 8 8 8 2 2 9 9 2 2 7 7 1 1 9 9 1 1 8 8 3 3 5 5 4 4 6 6 1 1 1 17 17 17 18 18 18 10 10 10 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 10 10 10 5 5 13 13 13 7 7 13 13 13 8 8 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 9 12 17 18 7 9 3 22 23 5 11 2 22 23 6 11 27 28 29 3 11 3 11 6 16 6 16 4 11 4 11 5 16 5 16 8 19 8 19 7 19 7 19 14 20 21 14 20 21 14 20 21 24 25 26 24 25 26 24 25 26 -107.6933 77.317 69.2537 -56.5639 -171.8908 -0.4072 179.4132 0.6136 -115.7467 116.9254 0.3453 -179.816 -0.5921 115.9782 -117.1157 -172.7523 7.8002 58.8827 -65.7027 176.4791 0.0395 -179.8076 -179.7928 0.3601 -179.7981 -1.0566 0.0025 178.744 7.2474 -173.2858 -177.8756 1.5911 173.8579 -4.9097 -0.9477 -179.7152 -179.5958 0.041 0.2239 179.8607 178.2438 -1.3878 -1.1631 179.2052 -102.6207 19.1844 134.1187 20.7306 142.5357 -102.53 146.5865 -91.6083 23.3259 58.1173 177.5914 -62.3108 -62.775 56.6991 176.7969 -178.7002 -59.2261 60.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 35868 LenC2= 6518 LenP2D= 21954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.74D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00293 0.00344 0.00584 0.01053 0.01469 0.01845 0.01936 0.01991 0.02017 0.02049 0.02059 0.02148 0.02168 0.02217 0.02396 0.04088 0.04841 0.05576 0.05669 0.05823 0.06147 0.07504 0.08434 0.09906 0.09987 0.10599 0.11193 0.11545 0.11755 0.11998 0.13247 0.15462 0.15879 0.15999 0.16006 0.16046 0.16108 0.16217 0.16373 0.20741 0.22013 0.23101 0.23777 0.24119 0.24532 0.24849 0.25313 0.26635 0.27578 0.30168 0.30722 0.32139 0.32362 0.32949 0.33258 0.33511 0.33693 0.33877 0.33903 0.33997 0.34166 0.34247 0.34366 0.34414 0.34549 0.35305 0.35429 0.35558 0.38322 0.38510 0.40439 0.41623 0.42363 0.44253 0.44618 0.46005 0.47803 0.48887 0.50248 0.51715 RFO step: Lambda=-1.07953507D-07. 1 2 3 0.00155139 0.00000258 0.00000000 0.00000188 0.00000139 0.00000139 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 R28 R29 R30 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 A49 A50 A51 A52 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 D61 D62 2.64423 2.78690 2.69527 2.80857 2.69532 2.80862 2.65106 2.76390 2.64579 2.64321 2.71344 2.68602 2.64362 2.68486 2.06217 2.89378 2.09982 2.09845 2.06270 2.91608 2.09066 2.09467 2.09455 2.07859 2.08473 2.08790 2.09137 2.09422 2.09404 2.07838 2.05352 1.81297 1.81254 2.04157 1.92815 2.22334 2.13044 2.01568 2.16360 2.10389 1.92871 2.22326 2.12991 2.01230 2.16336 2.10751 2.04795 2.10654 2.12869 1.86543 1.91111 1.90983 1.93688 1.93973 1.90046 2.04665 2.10654 2.12999 1.97125 1.89323 1.88232 1.91967 1.92554 1.86849 1.87796 1.90101 1.90296 1.90116 1.90275 1.97558 1.92399 1.93776 1.93882 1.89322 1.88570 1.88268 1.94472 1.94552 1.83304 1.91127 1.91377 1.91404 -3.11410 0.03267 3.11354 1.01418 -1.06758 -0.20209 2.99302 0.32473 -1.73364 2.38603 0.20321 -2.99281 -0.32506 1.73320 -2.38650 3.13497 -0.00907 1.07142 -1.06957 -3.14104 -0.00075 -3.09133 3.09067 0.00009 3.08707 -0.05413 0.00465 -3.13655 0.00347 -3.13576 3.14007 0.00084 3.13113 -0.01087 -0.00503 3.13616 -3.08581 0.05210 -0.00436 3.13356 -3.13518 0.01015 0.00384 -3.13403 -1.11361 1.01910 3.03713 0.96917 3.10187 -1.16328 3.08674 -1.06374 0.95429 1.02151 3.11996 -1.06820 -1.09630 1.00215 3.09717 3.12953 -1.05521 1.03981 0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00012 0.00010 0.00000 -0.00005 0.00001 -0.00006 -0.00006 0.00002 0.00003 0.00000 0.00004 0.00006 0.00000 -0.00003 0.00001 -0.00008 -0.00009 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00012 -0.00001 -0.00003 0.00004 -0.00006 0.00006 -0.00001 -0.00009 0.00015 -0.00005 -0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00015 -0.00004 0.00006 0.00028 -0.00015 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00007 0.00002 0.00000 0.00005 0.00000 -0.00007 -0.00003 0.00000 -0.00002 0.00000 0.00011 -0.00007 0.00005 0.00005 -0.00007 0.00009 -0.00005 -0.00004 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00099 0.00119 -0.00032 -0.00055 -0.00056 -0.00026 -0.00009 0.00040 0.00048 0.00036 0.00022 0.00008 -0.00038 -0.00046 -0.00035 -0.00001 -0.00002 -0.00012 -0.00014 -0.00015 0.00002 0.00016 -0.00013 0.00000 -0.00019 -0.00043 0.00000 -0.00024 0.00026 0.00027 0.00008 0.00008 -0.00024 0.00000 -0.00003 0.00020 0.00020 -0.00002 0.00004 -0.00018 -0.00008 0.00015 -0.00008 0.00014 -0.00047 -0.00052 -0.00054 -0.00045 -0.00050 -0.00053 -0.00036 -0.00041 -0.00044 -0.00220 -0.00230 -0.00230 -0.00211 -0.00221 -0.00221 -0.00214 -0.00224 -0.00224 0.00010 -0.00003 0.00006 0.00001 0.00006 0.00003 0.00002 0.00001 0.00006 -0.00004 -0.00007 -0.00002 -0.00004 0.00005 -0.00001 0.00010 0.00005 -0.00001 0.00002 -0.00019 -0.00002 0.00012 0.00005 -0.00005 0.00003 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00017 -0.00036 -0.00031 -0.00010 0.00003 0.00001 -0.00006 0.00000 -0.00005 0.00005 -0.00007 -0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00001 0.00012 -0.00013 0.00032 0.00000 -0.00029 -0.00004 0.00015 -0.00014 -0.00003 0.00003 0.00000 0.00005 0.00018 0.00003 0.00000 -0.00017 -0.00010 0.00000 0.00005 -0.00013 0.00009 0.00001 -0.00002 -0.00005 -0.00018 0.00018 -0.00017 0.00012 0.00011 0.00012 -0.00011 0.00002 -0.00005 -0.00001 0.00003 0.00087 0.00077 -0.00230 -0.00244 -0.00210 -0.00103 -0.00071 0.00175 0.00163 0.00170 0.00113 0.00067 -0.00180 -0.00170 -0.00166 0.00022 0.00045 0.00065 0.00071 0.00071 -0.00007 0.00037 -0.00037 0.00007 -0.00015 0.00005 0.00021 0.00041 0.00005 -0.00017 0.00015 -0.00007 -0.00010 -0.00030 -0.00020 -0.00040 0.00017 0.00050 -0.00034 -0.00001 0.00010 -0.00023 0.00034 0.00001 0.00095 0.00112 0.00111 0.00113 0.00130 0.00129 0.00102 0.00119 0.00118 -0.00076 -0.00113 -0.00099 -0.00103 -0.00140 -0.00126 -0.00081 -0.00118 -0.00104 -0.00002 0.00008 0.00005 -0.00004 0.00007 -0.00003 -0.00004 0.00003 0.00010 -0.00004 -0.00003 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.00013 -0.00003 0.00010 0.00005 -0.00006 0.00006 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00029 -0.00036 -0.00033 -0.00006 -0.00002 0.00007 -0.00007 -0.00009 0.00010 0.00000 -0.00009 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00008 -0.00012 0.00017 -0.00004 -0.00023 0.00024 0.00000 -0.00014 0.00000 -0.00002 0.00002 0.00005 0.00011 0.00005 0.00001 -0.00012 -0.00010 -0.00006 0.00002 -0.00012 0.00006 0.00001 0.00009 -0.00012 -0.00013 0.00022 -0.00024 0.00021 0.00006 0.00008 -0.00011 0.00003 -0.00001 -0.00002 0.00004 0.00186 0.00195 -0.00263 -0.00299 -0.00266 -0.00129 -0.00079 0.00215 0.00211 0.00206 0.00136 0.00075 -0.00218 -0.00217 -0.00201 0.00021 0.00043 0.00053 0.00057 0.00056 -0.00004 0.00053 -0.00051 0.00007 -0.00034 -0.00038 0.00021 0.00017 0.00031 0.00010 0.00022 0.00001 -0.00034 -0.00030 -0.00024 -0.00020 0.00038 0.00048 -0.00030 -0.00019 0.00002 -0.00008 0.00026 0.00015 0.00048 0.00060 0.00057 0.00068 0.00080 0.00076 0.00066 0.00078 0.00075 -0.00296 -0.00343 -0.00329 -0.00315 -0.00361 -0.00348 -0.00295 -0.00341 -0.00328 2.64421 2.78698 2.69533 2.80853 2.69539 2.80859 2.65102 2.76393 2.64589 2.64317 2.71341 2.68606 2.64359 2.68487 2.06218 2.89380 2.09977 2.09845 2.06272 2.91595 2.09063 2.09477 2.09461 2.07853 2.08478 2.08794 2.09134 2.09422 2.09403 2.07838 2.05381 1.81262 1.81221 2.04151 1.92812 2.22341 2.13037 2.01559 2.16369 2.10389 1.92862 2.22329 2.12995 2.01232 2.16336 2.10751 2.04799 2.10662 2.12857 1.86560 1.91107 1.90960 1.93712 1.93973 1.90032 2.04664 2.10652 2.13001 1.97130 1.89334 1.88237 1.91967 1.92542 1.86839 1.87789 1.90103 1.90283 1.90122 1.90276 1.97568 1.92387 1.93763 1.93905 1.89298 1.88591 1.88274 1.94480 1.94542 1.83306 1.91126 1.91375 1.91408 -3.11224 0.03463 3.11092 1.01119 -1.07024 -0.20338 2.99223 0.32688 -1.73153 2.38809 0.20457 -2.99206 -0.32725 1.73104 -2.38851 3.13518 -0.00864 1.07195 -1.06901 -3.14048 -0.00079 -3.09080 3.09016 0.00015 3.08672 -0.05451 0.00485 -3.13638 0.00378 -3.13566 3.14029 0.00085 3.13079 -0.01117 -0.00527 3.13596 -3.08543 0.05259 -0.00466 3.13337 -3.13515 0.01006 0.00410 -3.13387 -1.11313 1.01970 3.03770 0.96984 3.10267 -1.16252 3.08740 -1.06296 0.95504 1.01855 3.11653 -1.07150 -1.09944 0.99853 3.09370 3.12658 -1.05863 1.03654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.007947 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.990294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 6 10 5 13 7 13 8 15 7 9 8 9 11 11 16 12 17 18 19 14 20 21 22 23 24 25 26 27 28 29 1.3993 1.4748 1.4263 1.4862 1.4263 1.4863 1.4029 1.4626 1.4001 1.3987 1.4359 1.4214 1.3989 1.4208 1.0913 1.5313 1.1112 1.1104 1.0915 1.5431 1.1063 1.1085 1.1084 1.0999 1.1032 1.1049 1.1067 1.1082 1.1081 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 6 5 7 8 2 2 7 1 1 8 3 3 5 4 4 6 5 5 6 1 1 1 12 12 17 7 7 8 10 10 10 14 14 20 2 2 2 3 3 22 12 12 12 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 13 13 15 7 9 9 8 9 9 5 11 11 6 11 11 6 16 16 12 17 18 17 18 18 8 19 19 14 20 21 20 21 21 3 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.6578 103.8758 103.8507 116.9732 110.4748 127.3878 122.0653 115.4901 123.9651 120.5441 110.5071 127.3836 122.0347 115.2965 123.9517 120.7517 117.339 120.6961 121.9649 106.8815 109.4983 109.4253 110.9752 111.1381 108.8885 117.2641 120.696 122.0395 112.9443 108.474 107.8489 109.9889 110.3256 107.0569 107.599 108.9199 109.0314 108.9285 109.0193 113.1927 110.2364 111.0257 111.0864 108.4735 108.0428 107.8695 111.4242 111.4703 105.0253 109.5077 109.651 109.6663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 10 10 6 6 6 13 13 5 5 5 13 13 7 7 7 15 15 8 8 8 2 2 9 9 2 2 7 7 1 1 9 9 1 1 8 8 3 3 5 5 4 4 6 6 1 1 1 17 17 17 18 18 18 10 10 10 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 6 10 10 10 5 5 13 13 13 7 7 13 13 13 8 8 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 9 12 17 18 7 9 3 22 23 5 11 2 22 23 6 11 27 28 29 3 11 3 11 6 16 6 16 4 11 4 11 5 16 5 16 8 19 8 19 7 19 7 19 14 20 21 14 20 21 14 20 21 24 25 26 24 25 26 24 25 -178.4249 1.872 178.3929 58.1083 -61.1679 -11.5789 171.4877 18.6054 -99.3301 136.7093 11.6429 -171.4755 -18.6248 99.3052 -136.7365 179.6207 -0.5198 61.3879 -61.282 -179.9682 -0.0428 -177.1201 177.0823 0.005 176.8759 -3.1012 0.2663 -179.7109 0.1987 -179.6657 179.9128 0.0484 179.4004 -0.6227 -0.2884 179.6885 -176.804 2.9854 -0.2497 179.5396 -179.6324 0.5813 0.2199 -179.5664 -63.8051 58.39 174.0147 55.5292 177.7243 -66.651 176.8571 -60.9479 54.6768 58.5285 178.7604 -61.2036 -62.8132 57.4187 177.4548 179.309 -60.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890613 0.000000 5.503001 2.374680 0.000000 2.634075 5.511085 4.925607 0.000000 3.636606 1.393688 2.301442 4.129387 0.000000 1.382332 3.706733 4.125449 2.340431 2.365319 0.000000 4.132076 2.306937 1.387206 3.665033 1.421646 2.754617 0.000000 2.405500 4.139910 3.698000 1.373588 2.763608 1.419946 2.365119 0.000000 2.415007 2.489656 3.609291 3.662612 1.379028 1.410488 2.451756 2.473565 0.000000 1.459805 5.543510 6.345385 3.474751 4.403490 2.405266 5.013877 3.392626 3.143204 0.000000 3.710167 3.620053 2.478691 2.468287 2.459914 2.472621 1.380278 1.413470 2.903482 4.656221 0.000000 2.463659 6.171688 6.542077 3.199212 4.969328 3.020323 5.249388 3.452849 3.964071 1.527304 4.648610 0.000000 5.900606 1.462936 1.468724 5.926325 2.278626 4.584563 2.280310 4.587993 3.631748 6.639157 3.632916 7.054176 0.000000 3.414952 5.764687 6.103071 3.835488 4.732662 3.424112 4.983611 3.749222 4.006872 2.542860 4.588635 1.524543 6.542393 0.000000 4.069052 6.365563 5.250901 1.449614 5.056258 3.673368 4.225345 2.412638 4.879691 4.884103 2.851940 4.394095 6.482441 4.885701 0.000000 2.671043 2.830375 4.472012 4.519999 2.171022 2.179778 3.451313 3.459209 1.086646 3.124774 3.989977 4.223053 4.195723 4.309802 5.826326 0.000000 2.096380 5.070221 6.216839 4.246292 4.128095 2.655141 4.982389 3.846072 2.873212 1.101021 4.918980 2.209924 6.281523 2.623450 5.667449 2.573260 0.000000 1.974044 6.421533 7.302964 4.095723 5.305880 3.234959 5.953327 4.212660 3.978126 1.106303 5.549078 2.202779 7.572398 3.447376 5.461295 3.806446 1.809224 0.000000 4.598897 4.460621 2.791137 2.790331 3.445392 3.467751 2.154969 2.198273 3.987135 5.525451 1.083807 5.317432 4.168876 5.229153 2.590936 5.073656 5.878739 6.392225 0.000000 2.454186 6.280361 6.282975 2.279579 4.968124 2.883838 4.974566 2.888281 4.094527 2.155320 4.117809 1.116054 7.003474 2.173814 3.356279 4.582414 3.033526 2.742656 4.636742 0.000000 3.288516 7.238050 7.643808 4.026221 6.057741 4.061736 6.352990 4.481323 5.001551 2.169869 5.705867 1.106599 8.149761 2.169244 5.101169 5.148837 2.836506 2.365417 6.314985 1.771071 0.000000 6.501726 2.083402 2.084253 6.554960 2.977706 5.229690 2.977140 5.235200 4.263921 7.372661 4.262995 7.905791 1.097904 7.514609 7.050209 4.752170 7.038624 8.233537 4.724747 7.811576 9.004152 0.000000 6.556242 2.082888 2.083705 6.554388 2.985920 5.245806 2.984980 5.243989 4.276704 7.112788 4.272013 7.400940 1.097672 6.673944 7.086783 4.771744 6.666255 8.103432 4.731748 7.427829 8.472489 1.871064 0.000000 3.273481 4.770225 5.034399 3.523647 3.766863 2.850155 3.970827 3.100328 3.250717 2.800603 3.715356 2.178822 5.470658 1.097668 4.559127 3.709035 2.736515 3.864445 4.403617 2.543498 3.091415 6.460399 5.591612 0.000000 4.293006 6.521627 6.550871 4.142194 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5.065962 3.908309 4.462915 7.538407 5.165358 1.098295 6.495385 5.982400 5.469199 3.687018 3.352525 4.957406 8.108206 8.142169 5.063337 5.116599 6.236074 1.804758 1.807427 0.000000 0.9239117 0.4199993 0.3412071 -9.96521 -9.96055 -9.95943 -9.94864 -9.94725 -9.93474 -9.91103 -9.90637 -9.88036 -9.87211 -1.04168 -0.98439 -0.95458 -0.95092 -0.78641 -0.70972 -0.69802 -0.68595 -0.65620 -0.62285 -0.58706 -0.56466 -0.55677 -0.52512 -0.48500 -0.48037 -0.47040 -0.46506 -0.42838 -0.41875 -0.41283 -0.41156 -0.40864 -0.40434 -0.37652 -0.36359 -0.36134 -0.35868 -0.33427 -0.32024 -0.31975 -0.31744 -0.31082 -0.29903 -0.29572 -0.27606 -0.26873 -0.23518 -0.21655 -0.20357 -0.15854 -0.03124 -0.01160 0.03713 0.04552 0.06131 0.06991 0.08079 0.08861 0.10263 0.11017 0.11516 0.11945 0.12531 0.13533 0.14954 0.15789 0.16766 0.17107 0.17471 0.18321 0.18692 0.19563 0.19770 0.20283 0.21016 0.22283 0.23663 0.23986 0.24772 0.25022 0.26209 0.27183 0.27629 0.28105 0.28976 0.29581 0.30168 0.31163 0.31650 0.32588 0.33508 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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|28 H 1S|2S|29 H 1S|2S 1.13226 0.85945 0.93899 0.90047 1.03362 1.29055 1.13248 0.20316 0.39958 0.37461 1.13234 0.85931 0.94953 0.89908 1.01621 1.13491 1.28255 0.20825 0.35103 0.42179 1.13234 0.85932 0.94937 0.89890 1.05139 1.09521 1.28787 0.24964 0.29891 0.43294 1.13228 0.85937 0.94269 0.89901 1.15269 0.99705 1.30190 0.35746 0.14953 0.46035 1.17431 0.81396 0.76841 0.30184 0.84596 0.86859 0.87544 -0.03761 0.01606 0.16993 1.17430 0.81397 0.76143 0.31716 0.82288 0.91583 0.83605 0.01733 -0.08558 0.16498 1.17431 0.81392 0.76883 0.31633 0.79404 0.94105 0.85125 0.00093 -0.01166 0.16707 1.17435 0.81396 0.76870 0.31298 0.83264 0.88714 0.84838 0.02976 -0.06868 0.17584 1.17425 0.81409 0.74316 0.53606 0.88540 0.94951 0.83223 0.12382 0.19670 0.22758 1.17445 0.81408 0.75155 0.61037 0.81415 0.88090 0.88569 0.10835 0.11628 0.14804 1.17419 0.81412 0.73790 0.52866 0.88952 0.94403 0.85181 0.10767 0.15644 0.25552 1.17425 0.81425 0.72602 0.61252 0.90416 0.90580 0.86854 0.17482 0.16785 0.04922 1.17458 0.81397 0.77914 0.60578 0.86368 0.64623 1.00223 0.07998 0.05383 0.19619 1.17423 0.81437 0.72716 0.67224 0.92151 0.92058 0.87873 0.22363 0.23500 0.13489 1.17433 0.81426 0.75140 0.68331 0.98399 0.69378 0.97374 0.22156 0.05852 0.18452 0.51085 0.21810 0.51964 0.28621 0.51680 0.26752 0.51353 0.21743 0.50176 0.22438 0.51450 0.27698 0.51747 0.24634 0.51763 0.24673 0.51356 0.25398 0.51530 0.26972 0.51565 0.27203 0.51643 0.25619 0.51791 0.26240 0.51398 0.24088 0.1908 -1.5268 -1.5412 2.1778 -80.0911 -79.4112 -92.5255 1.5981 0.2019 -3.2789 3.9182 4.5981 -8.5162 1.5981 0.2019 -3.2789 73.2088 -32.2283 -8.2190 -11.6341 15.7021 -11.4026 29.4308 -3.0235 13.8445 -2.2680 -2486.1318 -1022.0316 -550.1500 16.2052 81.8715 -18.4357 72.5885 131.4909 80.8378 -657.9800 -532.9252 -273.4241 14.6984 42.3331 8.1405 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 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009055 0.000000 5.605630 2.398664 0.000000 2.637536 5.606825 5.011571 0.000000 3.724406 1.426277 2.322446 4.192620 0.000000 1.399265 3.774645 4.206865 2.398200 2.408911 0.000000 4.191429 2.321971 1.426302 3.726844 1.400092 2.795830 0.000000 2.397720 4.204510 3.773491 1.402882 2.793484 1.435891 2.407614 0.000000 2.490101 2.532471 3.651642 3.717182 1.398724 1.421380 2.448674 2.481235 0.000000 1.474764 5.309832 6.449358 4.111224 4.277341 2.459402 5.110560 3.751089 2.881046 0.000000 3.716601 3.651312 2.532645 2.492587 2.448505 2.483264 1.398945 1.420765 2.884703 4.940903 0.000000 2.414849 6.839414 7.876029 4.752865 5.771738 3.730105 6.497543 4.801049 4.385322 1.531324 6.129652 0.000000 5.998145 1.486231 1.486258 6.000311 2.293440 4.644582 2.293089 4.642786 3.662807 6.536824 3.662691 8.046403 0.000000 2.966462 7.533088 8.347088 4.794132 6.404204 4.256558 6.968639 5.085607 5.090652 2.562920 6.438889 1.543122 8.684115 0.000000 4.099773 6.430249 5.292809 1.462595 5.091283 3.735004 4.258951 2.443070 4.922726 5.572786 2.862515 6.144169 6.517852 6.053448 0.000000 2.790755 2.829110 4.489824 4.600000 2.169249 2.203056 3.435117 3.481739 1.091256 2.583879 3.975729 4.103697 4.193122 4.960600 5.896416 0.000000 2.122163 5.025957 6.358791 4.601786 4.151852 2.736311 5.108466 4.070616 2.814816 1.111174 5.115761 2.190402 6.345166 2.798403 6.036495 2.335806 0.000000 2.120688 5.065788 6.405858 4.626484 4.173093 2.756622 5.136852 4.098837 2.831723 1.110449 5.147979 2.191912 6.315098 3.528324 6.067764 2.340986 1.807402 0.000000 4.600016 4.489757 2.829352 2.793542 3.435291 3.483858 2.169679 2.203508 3.975999 5.914149 1.091535 7.004037 4.193340 7.204428 2.568309 5.066849 6.123987 6.160391 0.000000 2.622424 7.260797 8.120807 4.627407 6.117275 3.961934 6.718838 4.860241 4.777029 2.154666 6.222782 1.106331 8.369023 2.184575 5.942573 4.624403 3.090322 2.515423 7.023023 0.000000 3.369483 7.295484 8.589056 5.825180 6.377926 4.574532 7.257603 5.764698 4.980483 2.148059 7.036531 1.108454 8.596786 2.190475 7.233001 4.473381 2.543542 2.466191 7.962996 1.781024 0.000000 6.427757 2.122661 2.122795 6.430665 2.876330 5.111155 2.875868 5.109456 4.146473 6.941205 4.146182 8.437277 1.108391 9.220598 6.919301 4.620977 6.878104 6.565094 4.621513 8.653551 8.956112 0.000000 6.841306 2.117759 2.117629 6.843034 3.142810 5.500247 3.142576 5.498474 4.475355 7.321440 4.475386 8.836638 1.099941 9.391057 7.305014 4.913676 6.997993 7.152985 4.913695 9.245115 9.352700 1.843549 0.000000 2.625102 7.335057 7.840058 3.909922 6.098177 3.833815 6.454761 4.392321 4.888405 2.809758 5.754288 2.185389 8.351928 1.103190 5.073953 4.997816 3.119272 3.841698 6.415367 2.544071 3.104576 8.916213 9.070867 0.000000 3.944668 8.619072 9.409535 5.585265 7.481463 5.283367 8.018344 6.037803 6.158559 3.520508 7.420562 2.196677 9.767453 1.104871 6.750926 6.006167 3.823121 4.368629 8.134311 2.522217 2.547654 10.277838 10.489215 1.791706 0.000000 3.414673 7.425720 8.379615 5.310607 6.415220 4.514304 7.068174 5.423091 5.141592 2.845123 6.675966 2.198830 8.636658 1.106704 6.572286 4.911065 2.628669 3.845697 7.480350 3.110015 2.543895 9.265254 9.237838 1.788328 1.787720 0.000000 4.631043 6.412718 5.074910 2.133410 5.144129 4.106259 4.182240 2.767789 5.154413 6.088014 2.842690 6.750861 6.321999 6.859663 1.108216 6.165338 6.624762 6.408001 2.354866 6.452526 7.809511 6.568103 7.162035 5.942203 7.564139 7.428938 0.000000 4.627291 6.398116 5.061169 2.133903 5.146533 4.102692 4.188777 2.767687 5.151697 6.072070 2.848555 6.727552 6.381932 6.491218 1.108118 6.159846 6.356651 6.642417 2.361279 6.676496 7.807199 6.910187 7.036967 5.485970 7.236447 6.854084 1.810036 0.000000 4.494732 7.442807 6.390440 2.045203 6.071048 4.443214 5.325544 3.321336 5.745601 5.922717 3.937123 6.229022 7.597078 5.991601 1.099830 6.645177 6.463371 6.490550 3.660815 5.924483 7.334170 7.986357 8.390976 4.960181 6.533163 6.605836 1.804866 1.804957 0.000000 0.9135344 0.3496703 0.2598043 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 35868 LenC2= 6353 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.83D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.255851096880 -727.320941544927 -0.065090448047 -727.452617612026 -0.131676067099 -727.456381023237 -0.003763411211 -727.472043134148 -0.015662110911 -727.472978448497 -0.000935314348 -727.473049421885 -0.000070973388 -727.473055167397 -0.000005745512 -727.473130429834 -0.000075262438 -727.473130612010 -0.000000182175 -727.473130674314 -0.000000062304 -727.473130761837 -0.000000087523 -727.473130768277 -0.000000006440 -727.473130768847 -0.000000000571 -727.473130768867 -0.000000000019 -727.473130768873 -0.000000000006 -727.473130769 16 7.248522529326e+02 -3.770816841655e+03 1.283638870151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.50619700e-02 -6.00687064e-01 -6.06367790e-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 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001212611 0.001789679 0.014485671 0.006049212 0.016156210 -0.001917256 0.012758307 -0.013643394 -0.006034219 -0.010282984 -0.006395674 0.005259704 -0.001245745 -0.018511089 -0.001474132 0.008925190 -0.002003955 -0.000470451 -0.008076158 0.019760701 0.004180917 0.003345318 0.011530810 -0.000693760 -0.002126309 0.000077301 0.000888185 -0.011445007 0.000817800 0.017111854 -0.003305788 -0.003839286 0.001452291 -0.008390580 -0.008441082 0.000163348 0.005353794 0.000513384 -0.002130653 0.001565857 -0.002846260 -0.006081026 -0.013364435 0.004874367 0.004708863 -0.000231410 0.003541899 0.001329572 -0.001234046 0.004597518 -0.005061212 -0.003654065 0.003729065 -0.007177014 0.001262654 -0.005112797 -0.000814787 -0.001235430 0.007954510 -0.000625346 -0.000944486 0.002030968 -0.001167414 0.007119756 0.001389512 -0.003474829 0.007611391 0.001291288 -0.002469165 0.004717174 -0.000445456 0.000041472 -0.002578389 -0.004428950 -0.004170533 -0.001626648 0.006494870 -0.002575065 0.006272441 -0.005227449 0.003482523 0.002328571 -0.007044582 -0.006487644 0.001219204 -0.008609908 -0.000279895 0.019760701 0.006582195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.490659709398 -727.490729910444 -0.000070201046 -727.490729591830 0.000000318614 -727.490697456246 0.000032135584 -727.490696733687 0.000000722559 -727.490697759603 -0.000001025916 -727.490697754787 0.000000004816 -727.490697769057 -0.000000014270 -727.490697769251 -0.000000000194 -727.490697769271 -0.000000000020 -727.490697769284 -0.000000000013 -727.490697769 11 7.241217055371e+02 -3.684936440489e+03 1.241147719691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 V V -18.802223 -18.802203 -18.788082 -18.783310 -10.010838 -9.963749 -9.963054 -9.960150 -9.959793 -9.949957 -9.948057 -9.913132 -9.912210 -9.897187 -9.876369 -1.018765 -0.972045 -0.954550 -0.934468 -0.781996 -0.717586 -0.690197 -0.680134 -0.646001 -0.622776 -0.592747 -0.564015 -0.547852 -0.524149 -0.480880 -0.477236 -0.471028 -0.455302 -0.423512 -0.416165 -0.410546 -0.410051 -0.406623 -0.399118 -0.377894 -0.369952 -0.360850 -0.354833 -0.322184 -0.319039 -0.317755 -0.310002 -0.301026 -0.297239 -0.294880 -0.283424 -0.270495 -0.267355 -0.224859 -0.206333 -0.157044 -0.029898 -0.012254 0.031737 0.033911 0.057984 0.070542 0.075169 0.090375 0.093280 0.110227 0.110972 0.114900 0.118453 0.139113 0.151641 0.156353 0.163623 0.168801 0.170294 0.175501 0.181480 0.184207 0.189712 0.199535 0.201682 0.212295 0.229618 0.231922 0.244599 0.245521 0.250111 0.272030 0.274007 0.276830 0.288164 0.291628 0.294365 0.295653 0.299197 0.320066 0.323256 0.337835 0.342836 0.352869 0.365821 0.377788 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1.418459 1.229881 1.120301 1.734805 1.522613 1.200458 1.440550 1.575108 1.262509 1.149186 1.445236 1.130414 1.602286 2.146441 1.899469 1.455103 1.415727 1.881777 1.413892 1.996411 2.079478 1.943047 2.025141 1.704429 2.091586 1.639966 1.915669 2.047165 2.138811 2.405476 2.011221 2.041938 1.200129 1.257618 1.280445 1.154380 1.881445 1.348932 1.475006 1.732581 1.127809 1.377544 1.674607 1.231633 1.090075 1.786715 2.158549 1.695118 1.521354 1.173283 1.586972 1.448832 1.096840 1.597230 2.028467 1.575107 1.753931 1.730818 1.424432 1.551925 1.646296 1.555142 1.834972 1.286233 1.416761 1.701446 1.548602 1.364573 1.510729 1.829845 1.477316 2.230511 1.609688 2.393140 2.019977 1.991092 2.182599 2.081325 2.504717 2.276969 1.742585 1.949441 1.934147 1.920085 1.539177 2.182829 2.975676 2.966046 2.368879 1.885515 2.121760 2.571679 2.476833 2.670050 2.667036 2.380271 2.726879 2.538269 2.821358 2.904733 2.872872 2.843010 2.853910 2.743073 3.005244 2.831481 2.860887 2.824807 2.866023 2.795781 2.722178 2.506844 2.587436 2.577900 2.593821 2.620007 2.629781 2.823755 2.861296 2.854489 2.778189 2.915631 2.873169 2.769961 2.733243 2.835438 2.909214 3.351564 5.242478 5.532269 5.453416 5.460498 57.407936 57.393716 57.407139 57.391116 57.405414 57.405750 57.398912 57.377137 57.398326 57.399468 57.385995 105.847409 105.838466 105.840306 105.840099 7.241217055371D+02 PT4427.600S 2017-10-10T17:47:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265170 -0.255009 -0.255905 -0.252322 0.203124 0.261656 0.183925 0.224922 -0.482809 -0.303860 -0.459870 -0.397421 -0.215605 -0.702346 -0.539411 0.271045 0.194149 0.215683 0.269041 0.273863 0.208520 0.236192 0.235632 0.232466 0.214979 0.212318 0.227379 0.219686 0.245147 0.00000 -9.96375 -9.96305 -9.96015 -9.95979 -9.94996 -9.94806 -9.91313 -9.91221 -9.89719 -9.87637 -1.01877 -0.97204 -0.95455 -0.93447 -0.78200 -0.71759 -0.69020 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1.05135 1.07228 1.08161 1.08985 1.09642 1.10566 1.11917 1.13861 1.15211 1.17954 1.19514 1.20910 1.25297 1.30777 1.32434 1.37334 1.47434 1.69237 1.76455 1.81123 1.84947 22.25546 22.46303 22.49634 22.51519 22.52568 22.58189 22.60280 22.65812 22.67251 22.70760 22.78365 41.51246 41.54993 41.57486 41.59280 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 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|V|V -18.80222 -18.80220 -18.78808 -18.78331 -10.01084 -9.96375 -9.96305 -9.96015 -9.95979 -9.94996 -9.94806 -9.91313 -9.91221 -9.89719 -9.87637 -1.01877 -0.97204 -0.95455 -0.93447 -0.78200 -0.71759 -0.69020 -0.68013 -0.64600 -0.62278 -0.59275 -0.56402 -0.54785 -0.52415 -0.48088 -0.47724 -0.47103 -0.45530 -0.42351 -0.41616 -0.41055 -0.41005 -0.40662 -0.39912 -0.37789 -0.36995 -0.36085 -0.35483 -0.32218 -0.31904 -0.31776 -0.31000 -0.30103 -0.29724 -0.29488 -0.28342 -0.27049 -0.26735 -0.22486 -0.20633 -0.15704 -0.02990 -0.01225 0.03174 0.03391 0.05798 0.07054 0.07517 0.09038 0.09328 0.11023 0.11097 0.11490 0.11845 0.13911 0.15164 0.15635 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13233 0.85933 0.94523 0.91097 1.02659 1.09995 1.30256 0.24500 0.26350 0.45816 1.13242 0.85925 0.95385 0.91293 0.93957 1.14908 1.31316 0.16841 0.38098 0.46035 1.13242 0.85925 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0.95749 0.21541 0.07684 0.18380 0.51124 0.21580 0.51358 0.28848 0.51524 0.27419 0.51040 0.22485 0.51114 0.26938 0.51165 0.29674 0.51445 0.26054 0.51522 0.24631 0.50778 0.24041 0.51154 0.27504 0.51072 0.28913 0.51177 0.26925 0.51173 0.26869 0.51292 0.24091 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 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.243630 -0.270013 -0.270439 -0.236775 0.188205 0.257203 0.184104 0.183653 -0.444257 -0.258146 -0.453121 -0.391577 -0.202582 -0.676560 -0.536928 0.272954 0.197943 0.210565 0.264749 0.219476 0.191610 0.225005 0.238469 0.251809 0.213414 0.200149 0.218976 0.219580 0.246165 0.00000 3.34308089e-02 1.04809638e-02 1.99110337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0850 0.0266 0.5061 0.5139 -82.1017 -76.2016 -90.2549 -2.4376 2.1870 -1.8863 0.7510 6.6512 -7.4022 -2.4376 2.1870 -1.8863 53.0032 -30.2305 30.8768 -9.8169 45.6647 10.6171 9.5646 7.3953 20.7795 3.3198 -3441.7999 -1234.3239 -239.6097 178.1081 -98.4913 55.6470 94.2528 -78.9143 124.0761 -860.6155 -661.8848 -274.4381 39.7700 -20.2387 24.5193 0 -727.4906978 6.239E-9 2.618E-5 0.5583546,4.9449863,-5.5033409,-1.8122634,1.6260088,-1.4024327 C01 [X(C11H14O4)] 0.0334308 0.010481 0.1991103 @ -0.000057582 0.000023780 0.000023570 0.000001869 0.000019253 -0.000050136 0.000008185 -0.000030623 -0.000047389 -0.000006766 0.000017832 -0.000027088 0.000003588 0.000045110 0.000019786 0.000051706 0.000004820 -0.000007666 -0.000012024 -0.000033699 0.000049437 -0.000061796 0.000007128 0.000009348 0.000046876 -0.000003841 0.000008320 -0.000003297 -0.000062665 0.000024035 0.000034150 0.000009158 -0.000034199 0.000009825 -0.000070371 -0.000030624 -0.000029667 -0.000020654 0.000034440 0.000056183 0.000077047 -0.000010332 0.000009493 -0.000000895 0.000010270 -0.000011203 -0.000009914 -0.000014486 0.000024821 0.000021679 -0.000008722 0.000018189 -0.000007481 0.000004412 -0.000000958 -0.000010043 0.000008389 -0.000021885 0.000023425 -0.000009604 -0.000020706 0.000033783 -0.000013137 0.000000905 0.000001657 0.000014137 -0.000007305 0.000006702 0.000015615 0.000003409 -0.000016967 0.000009821 -0.000015905 -0.000022526 0.000025421 -0.000015576 -0.000000719 0.000004679 -0.000003146 -0.000011873 -0.000001188 0.000003584 0.000010848 -0.000003409 -0.000004968 0.000000049 -0.000003697 196.11529999999993 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000185439 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7071.inp" -scrdir="/scratch/" chk=000185439-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 000185439 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000042 0.017805 0.006209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.1763189177 178 416 178 56 56 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 29 29 29 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 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009055 0.000000 5.605631 2.398665 0.000000 2.637536 5.606825 5.011571 0.000000 3.724406 1.426277 2.322447 4.192620 0.000000 1.399265 3.774645 4.206866 2.398200 2.408912 0.000000 4.191428 2.321971 1.426303 3.726844 1.400092 2.795830 0.000000 2.397720 4.204510 3.773491 1.402881 2.793484 1.435891 2.407614 0.000000 2.490100 2.532471 3.651643 3.717182 1.398725 1.421380 2.448673 2.481234 0.000000 1.474764 5.309832 6.449359 4.111224 4.277342 2.459402 5.110560 3.751089 2.881046 0.000000 3.716601 3.651313 2.532646 2.492586 2.448505 2.483264 1.398946 1.420765 2.884703 4.940903 0.000000 2.414849 6.839414 7.876030 4.752865 5.771738 3.730105 6.497543 4.801049 4.385323 1.531324 6.129652 0.000000 5.998144 1.486231 1.486257 6.000311 2.293440 4.644582 2.293089 4.642785 3.662807 6.536824 3.662692 8.046404 0.000000 2.966462 7.533087 8.347088 4.794132 6.404204 4.256557 6.968639 5.085606 5.090651 2.562919 6.438888 1.543122 8.684115 0.000000 4.099773 6.430249 5.292809 1.462595 5.091283 3.735004 4.258951 2.443070 4.922726 5.572785 2.862514 6.144169 6.517851 6.053448 0.000000 2.790756 2.829110 4.489824 4.600000 2.169249 2.203056 3.435117 3.481739 1.091256 2.583880 3.975729 4.103698 4.193121 4.960600 5.896416 0.000000 2.122163 5.025958 6.358792 4.601786 4.151852 2.736311 5.108466 4.070616 2.814816 1.111174 5.115762 2.190402 6.345166 2.798402 6.036495 2.335806 0.000000 2.120688 5.065788 6.405858 4.626484 4.173094 2.756622 5.136851 4.098837 2.831723 1.110450 5.147979 2.191913 6.315098 3.528324 6.067764 2.340986 1.807402 0.000000 4.600016 4.489757 2.829352 2.793542 3.435291 3.483858 2.169679 2.203508 3.975999 5.914149 1.091535 7.004038 4.193339 7.204428 2.568309 5.066849 6.123987 6.160391 0.000000 2.622424 7.260797 8.120807 4.627406 6.117275 3.961934 6.718837 4.860240 4.777029 2.154666 6.222782 1.106331 8.369022 2.184575 5.942573 4.624404 3.090321 2.515423 7.023023 0.000000 3.369483 7.295484 8.589056 5.825180 6.377926 4.574531 7.257602 5.764697 4.980483 2.148059 7.036530 1.108454 8.596785 2.190476 7.233000 4.473381 2.543542 2.466191 7.962996 1.781024 0.000000 6.427756 2.122661 2.122795 6.430665 2.876330 5.111155 2.875868 5.109456 4.146473 6.941205 4.146182 8.437277 1.108390 9.220597 6.919300 4.620976 6.878105 6.565094 4.621513 8.653551 8.956112 0.000000 6.841305 2.117759 2.117628 6.843033 3.142810 5.500247 3.142576 5.498473 4.475354 7.321440 4.475386 8.836638 1.099941 9.391056 7.305013 4.913675 6.997993 7.152985 4.913694 9.245115 9.352700 1.843549 0.000000 2.625102 7.335056 7.840058 3.909922 6.098177 3.833815 6.454761 4.392321 4.888404 2.809758 5.754288 2.185389 8.351927 1.103189 5.073953 4.997816 3.119271 3.841698 6.415367 2.544070 3.104576 8.916212 9.070866 0.000000 3.944668 8.619071 9.409535 5.585265 7.481463 5.283367 8.018343 6.037803 6.158559 3.520507 7.420562 2.196677 9.767453 1.104871 6.750925 6.006168 3.823121 4.368629 8.134311 2.522217 2.547655 10.277838 10.489215 1.791706 0.000000 3.414673 7.425720 8.379615 5.310608 6.415221 4.514304 7.068174 5.423091 5.141593 2.845123 6.675966 2.198830 8.636658 1.106704 6.572286 4.911066 2.628669 3.845697 7.480351 3.110015 2.543896 9.265254 9.237838 1.788328 1.787720 0.000000 4.631043 6.412718 5.074910 2.133410 5.144129 4.106259 4.182240 2.767789 5.154413 6.088014 2.842689 6.750861 6.321998 6.859663 1.108216 6.165338 6.624762 6.408001 2.354865 6.452526 7.809511 6.568102 7.162034 5.942203 7.564139 7.428939 0.000000 4.627292 6.398116 5.061170 2.133904 5.146534 4.102693 4.188777 2.767687 5.151697 6.072070 2.848555 6.727552 6.381932 6.491218 1.108118 6.159847 6.356651 6.642417 2.361279 6.676496 7.807199 6.910187 7.036968 5.485970 7.236446 6.854085 1.810036 0.000000 4.494733 7.442807 6.390441 2.045204 6.071049 4.443215 5.325545 3.321337 5.745601 5.922716 3.937123 6.229022 7.597078 5.991601 1.099831 6.645177 6.463371 6.490550 3.660815 5.924483 7.334170 7.986357 8.390976 4.960181 6.533163 6.605836 1.804867 1.804957 0.000000 C11H14O4 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 0 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,10,11,9,13,8,6,7,5,4,1,3,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:29OOOOC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHH/rB:;;;s2;s1;s3s5;s4s6;s5s6;s1;s7s8;s10;s2s3;s12;s4;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9135344 0.3496703 0.2598043 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= 35868 LenC2= 6353 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.83D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.288039538867 -727.348479053497 -0.060439514631 -727.475033473802 -0.126554420305 -727.480264384137 -0.005230910335 -727.489542185408 -0.009277801271 -727.490527003863 -0.000984818455 -727.490637566805 -0.000110562942 -727.490643454601 -0.000005887796 -727.490740141201 -0.000096686601 -727.490740381923 -0.000000240721 -727.490740371337 0.000000010586 -727.490740422221 -0.000000050884 -727.490740426731 -0.000000004510 -727.490740427036 -0.000000000305 -727.490740427113 -0.000000000076 -727.490740427107 0.000000000006 -727.490740427 16 7.241214317226e+02 -3.684935698256e+03 1.241147207189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782541. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 3.60D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 2.01D+02 2.65D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 8.19D-01 1.16D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 9.26D-04 2.89D-03. 56 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 9.50D-08 2.49D-05. 8 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 5.05D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.05D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.816 -9.680 145.929 3.149 1.650 79.032 325.825 -24.701 275.019 13.945 1.194 122.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.200S 2017-10-10T17:53:41.000+02:00 -18.80223 -18.80220 -18.78808 -18.78332 -10.01084 -9.96378 -9.96307 -9.96016 -9.95980 -9.94996 -9.94805 -9.91315 -9.91222 -9.89719 -9.87637 -1.01877 -0.97205 -0.95455 -0.93447 -0.78201 -0.71759 -0.69020 -0.68014 -0.64600 -0.62278 -0.59275 -0.56402 -0.54786 -0.52415 -0.48089 -0.47724 -0.47103 -0.45530 -0.42352 -0.41617 -0.41055 -0.41005 -0.40663 -0.39912 -0.37789 -0.36995 -0.36085 -0.35484 -0.32219 -0.31904 -0.31776 -0.31000 -0.30103 -0.29724 -0.29488 -0.28343 -0.27050 -0.26736 -0.22486 -0.20634 -0.15705 -0.02991 -0.01227 0.03173 0.03390 0.05798 0.07054 0.07516 0.09037 0.09327 0.11022 0.11097 0.11489 0.11845 0.13911 0.15163 0.15635 0.16362 0.16880 0.17029 0.17550 0.18148 0.18420 0.18971 0.19953 0.20168 0.21230 0.22962 0.23187 0.24458 0.24551 0.25008 0.27201 0.27398 0.27683 0.28815 0.29159 0.29435 0.29562 0.29917 0.32003 0.32323 0.33778 0.34278 0.35286 0.36579 0.37774 0.38719 0.39217 0.39621 0.40569 0.41119 0.42291 0.43252 0.43948 0.44597 0.45127 0.48036 0.50044 0.51754 0.53316 0.54466 0.59486 0.60360 0.62363 0.65280 0.68277 0.69802 0.72650 0.74703 0.75745 0.79725 0.81321 0.82528 0.84865 0.85206 0.85930 0.87426 0.88156 0.89962 0.94577 0.96481 0.97389 0.97904 1.02094 1.02938 1.03968 1.05134 1.07224 1.08159 1.08984 1.09642 1.10565 1.11919 1.13856 1.15207 1.17954 1.19513 1.20910 1.25299 1.30774 1.32434 1.37334 1.47433 1.69236 1.76457 1.81122 1.84945 22.25544 22.46304 22.49633 22.51519 22.52566 22.58187 22.60280 22.65811 22.67249 22.70758 22.78364 41.51246 41.54993 41.57485 41.59279 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 28 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.243636 -0.270021 -0.270403 -0.236699 0.188278 0.257200 0.184000 0.183298 -0.444311 -0.258164 -0.452910 -0.391533 -0.202541 -0.676552 -0.536868 0.273024 0.197959 0.210559 0.264761 0.219467 0.191597 0.224986 0.238457 0.251809 0.213408 0.200151 0.218969 0.219566 0.246150 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 15 O O O O C C C C C C C C C C C -0.243636 -0.270021 -0.270403 -0.236699 0.188278 0.257200 0.184000 0.183298 -0.171287 0.150354 -0.188149 0.019531 0.260902 -0.011185 0.147817 0.00000 4.08617663e-02 2.66655787e-02 -1.96241637e-01 1.85816419e+02 -9.68032184e+00 1.45928769e+02 3.14932665e+00 1.65030288e+00 7.90319157e+01 -0.0008 -0.0005 -0.0002 1.4004 7.6364 9.3290 42.5362 50.0817 83.5447 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 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|A|A|A|A|A|A 42.5239 50.0716 83.5404 101.7711 118.4678 129.0627 157.9103 187.6448 189.9866 199.0958 241.5048 279.6549 298.1980 325.5909 354.5836 361.3889 406.9884 445.6396 467.4957 546.7494 587.0225 655.5202 670.4993 723.8828 725.6360 734.7803 777.3298 824.8053 831.2324 833.4815 841.8156 885.4540 915.6979 932.5337 968.1066 976.9390 1030.4094 1073.7744 1076.7023 1106.4762 1112.4920 1134.9340 1138.4463 1153.8073 1156.2789 1173.7862 1230.1387 1234.4626 1274.2201 1314.2840 1352.1803 1358.9804 1360.6774 1389.7281 1398.2183 1414.4556 1444.8258 1454.9092 1466.7952 1468.5757 1471.9265 1476.5533 1481.2406 1489.7951 1498.4130 1620.4285 1637.4503 2940.1877 2952.9497 2979.8579 2981.3854 2988.1355 3005.1467 3038.4502 3046.0825 3075.4858 3098.5875 3114.7659 3124.0513 3189.6486 3192.9387 3.9890 2.7082 3.5126 3.0025 2.5275 3.0913 3.3507 4.1560 3.2839 1.6064 1.4276 2.0123 3.3407 4.1644 5.6272 5.9859 2.8201 3.2100 6.4540 4.2910 4.5025 10.9594 8.7377 6.1118 2.3567 2.8223 2.0523 2.6146 2.0251 2.0448 3.9875 2.7115 1.8502 1.8198 6.1130 4.5576 5.3881 1.9085 1.5427 2.0567 1.2601 1.1060 1.6785 1.6519 1.6190 5.0385 1.2192 1.3256 1.2018 6.4763 1.4390 1.3163 1.6109 1.3865 2.6595 3.8071 1.4058 1.0788 1.0525 1.1988 1.0904 1.1025 1.0990 1.0560 2.2488 7.6044 10.5799 1.0548 1.0334 1.0643 1.0381 1.0691 1.0980 1.1037 1.0995 1.0994 1.1002 1.1060 1.0988 1.0917 1.0920 0.0042 0.0040 0.0144 0.0183 0.0209 0.0303 0.0492 0.0862 0.0698 0.0375 0.0491 0.0927 0.1750 0.2601 0.4168 0.4606 0.2752 0.3756 0.8311 0.7558 0.9141 2.7747 2.3144 1.8869 0.7311 0.8978 0.7306 1.0480 0.8244 0.8369 1.6649 1.2525 0.9141 0.9324 3.3756 2.5628 3.3706 1.2965 1.0537 1.4836 0.9189 0.8394 1.2818 1.2957 1.2753 4.0900 1.0870 1.1902 1.1496 6.5911 1.5502 1.4323 1.7572 1.5777 3.0634 4.4877 1.7290 1.3454 1.3342 1.5233 1.3919 1.4162 1.4206 1.3809 2.9749 11.7645 16.7136 5.3723 5.3091 5.5682 5.4367 5.6245 5.8424 6.0033 6.0106 6.1267 6.2237 6.3219 6.3181 6.5437 6.5592 0.7654 2.0962 6.8355 1.8091 7.8968 1.6032 0.5685 10.9394 1.1575 2.3238 0.4843 1.8135 0.5082 1.6282 7.0775 3.3850 0.2918 3.2741 2.1506 1.7440 1.5818 0.3080 0.3919 8.6807 0.0529 4.3399 6.2384 12.6271 76.4992 46.4459 20.3149 1.8936 28.4822 51.9547 19.6888 193.3423 31.7614 11.9721 7.3483 8.8334 0.1285 10.9446 1.7605 121.6431 218.9913 239.1090 2.3190 3.5031 2.8825 4.6773 8.6745 6.2900 46.1638 54.1606 28.1355 29.3931 33.3517 9.8404 14.9529 119.2671 69.2706 19.0344 15.2952 16.5990 198.1639 20.6773 0.1982 42.9319 69.5626 147.3536 27.7147 22.5058 63.4051 51.2736 18.0402 61.7299 36.2087 32.3177 21.4967 2.9720 1.0034 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.18 0.03 0.01 0.01 0.03 0.01 -0.15 0.00 -0.01 0.08 0.02 0.00 0.04 0.01 -0.01 0.13 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