Gaussian 09 GINC-KIMIK2077 CBGUSER 000287192 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10126.inp" -scrdir="/scratch/" chk=000287192.chk nprocshared=4 mem=3GB #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 000287192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 9 4 5 7 12 5 8 9 13 9 10 14 15 16 7 8 11 17 18 19 20 21 11 22 23 1.201 1.5722 1.5542 1.5416 1.103 1.5432 1.5463 1.5338 1.1058 1.546 1.5069 1.1055 1.0995 1.1014 1.5508 1.5542 1.5147 1.1132 1.1044 1.1026 1.1063 1.1068 1.3394 1.0839 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 5 5 5 8 8 9 2 2 2 9 9 10 2 2 2 3 3 15 7 7 7 8 8 11 2 2 2 6 6 18 3 3 3 6 6 20 1 1 3 4 4 11 6 6 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 7 12 7 12 12 8 9 13 9 13 13 9 10 14 10 14 14 3 15 16 15 16 16 8 11 17 11 17 17 6 18 19 18 19 19 6 20 21 20 21 21 3 4 4 11 22 22 10 23 23 104.1834 111.4067 110.8475 105.8213 112.7175 111.5504 110.7717 99.2877 113.5029 109.6784 110.6655 112.4287 103.5509 114.4404 111.0975 102.9935 111.9052 112.2458 100.9487 112.6984 112.3594 112.6714 111.9176 106.3914 111.4496 104.9442 109.8614 112.2733 108.1543 110.1415 107.6458 111.0051 110.9157 110.22 110.98 106.1094 114.6627 108.2796 109.2672 108.7838 109.158 106.3633 127.0719 126.5974 106.3081 118.6054 116.8305 124.431 118.1165 117.7086 124.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 8 8 13 13 2 2 10 10 14 14 2 2 9 9 14 14 8 8 8 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 4 4 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 9 10 14 9 10 14 9 10 14 3 15 16 3 15 16 3 15 16 6 18 19 6 18 19 6 18 19 2 15 16 2 15 16 2 15 16 6 20 21 6 20 21 6 20 21 1 4 1 4 1 4 1 3 1 3 1 3 11 22 11 22 11 22 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 10 23 10 23 10 23 6 23 6 23 14.1662 125.4864 -106.1198 -99.4825 11.8377 140.2316 135.6648 -113.015 15.3789 -40.1798 -160.6086 79.2052 77.3948 -43.034 -163.2202 -160.4284 79.1427 -41.0434 40.7892 -79.9178 162.3763 -71.832 167.461 49.7551 165.2475 44.5405 -73.1654 -65.2868 55.1612 175.011 49.9881 170.4361 -69.714 169.5058 -70.0461 49.8037 49.9481 -71.708 172.8391 -58.6522 179.6916 64.2388 176.7402 55.0841 -60.3688 136.2122 -42.1397 -107.6756 73.9724 15.9032 -162.4487 -160.9683 17.3939 79.5338 -102.1041 -41.2332 137.129 -39.8071 144.1986 71.8471 -104.1472 -167.6191 16.3866 51.0913 172.2907 -70.4557 -70.6679 50.5314 167.7851 170.9499 -67.8507 49.4029 -41.1435 80.2371 -164.0933 76.2651 -162.3544 -46.6847 -162.0061 -40.6255 75.0441 46.7423 -129.7282 -74.4774 109.0521 164.935 -11.5355 8.2074 -175.5653 -176.1269 0.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 4036 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.00717 0.00982 0.01187 0.01326 0.01519 0.01819 0.02544 0.03019 0.03273 0.03936 0.04228 0.04342 0.04472 0.04770 0.04849 0.05088 0.05191 0.05323 0.05660 0.06057 0.06363 0.06435 0.07110 0.07405 0.07446 0.07655 0.08143 0.08533 0.09124 0.09284 0.09632 0.11558 0.15010 0.15648 0.15894 0.18706 0.20563 0.22493 0.24242 0.24668 0.25048 0.25466 0.26277 0.27260 0.27440 0.27690 0.28965 0.31153 0.32280 0.32960 0.33031 0.33065 0.33178 0.33355 0.33382 0.33429 0.33607 0.33757 0.35495 0.35693 0.52167 0.82879 RFO step: Lambda=-3.50822377D-07. 1 2 0.00083534 0.00000064 0.00000065 0.00000038 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 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.36613 2.99797 2.95256 2.92694 2.08439 2.93557 2.96590 2.90205 2.08404 2.94369 2.88133 2.08355 2.08790 2.09120 2.94908 2.96349 2.88664 2.09006 2.08734 2.09270 2.09692 2.09008 2.57118 2.06982 2.07196 1.80331 1.95042 1.93324 1.86959 1.96505 1.93773 1.91340 1.71372 2.00484 1.96695 1.92294 1.93491 1.80207 2.00625 1.96782 1.79121 1.93108 1.95003 1.76147 1.95783 1.95237 1.97170 1.93266 1.88719 1.92353 1.84437 1.92909 1.97304 1.88358 1.91059 1.88078 1.94971 1.90749 1.90544 1.94035 1.88074 1.99641 1.86847 1.91228 1.89873 1.91139 1.87220 2.22560 2.20094 1.85547 2.06446 2.07288 2.14015 2.06417 2.09309 2.12422 0.25131 2.18748 -1.83326 -1.75313 0.18304 2.44549 2.35958 -1.98744 0.27501 -0.72654 -2.83005 1.32895 1.33515 -0.76836 -2.89255 -2.81305 1.36662 -0.75757 0.71808 -1.37486 2.82867 -1.24520 2.94505 0.86539 2.88604 0.79311 -1.28655 -1.14554 0.94808 3.06782 0.90914 3.00277 -1.16068 2.96163 -1.22794 0.89180 0.93295 -1.17185 3.08653 -0.95631 -3.06111 1.19726 -3.12749 1.05091 -0.97391 2.32601 -0.76561 -1.94400 1.24756 0.22057 -2.87104 -2.77030 0.32223 1.42210 -1.76855 -0.66058 2.43195 -0.66338 2.58962 1.27925 -1.75094 -2.93453 0.31846 0.91295 3.03366 -1.17694 -1.22423 0.89648 2.96907 2.99352 -1.16895 0.90363 -0.78295 1.30496 -2.93701 1.27655 -2.91872 -0.87751 -2.89102 -0.80311 1.23810 0.80709 -2.27297 -1.29809 1.90503 2.88483 -0.19523 0.13238 -3.07190 -3.12518 -0.04627 -0.00006 0.00004 0.00003 0.00001 0.00000 0.00019 -0.00005 -0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00004 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00006 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00005 -0.00002 -0.00002 -0.00007 0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00036 0.00017 0.00011 0.00012 0.00000 0.00046 0.00018 -0.00027 -0.00005 -0.00029 0.00021 -0.00010 -0.00002 0.00003 0.00007 0.00003 -0.00011 -0.00004 -0.00001 0.00002 0.00009 -0.00007 0.00018 0.00006 0.00008 -0.00011 0.00011 0.00014 0.00008 -0.00007 -0.00015 -0.00045 -0.00023 -0.00005 0.00100 -0.00006 -0.00018 0.00000 -0.00002 0.00006 -0.00018 0.00008 0.00003 -0.00016 0.00009 0.00005 -0.00016 0.00008 0.00009 -0.00009 0.00017 -0.00009 -0.00016 0.00003 0.00014 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00006 -0.00003 -0.00010 0.00021 -0.00011 0.00010 -0.00012 0.00002 0.00003 0.00017 0.00006 -0.00023 0.00002 0.00032 -0.00031 -0.00027 -0.00049 -0.00041 -0.00035 -0.00057 -0.00049 -0.00035 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0.00066 0.00012 0.00014 0.00000 -0.00011 -0.00009 -0.00027 0.00077 -0.00023 -0.00001 0.00018 0.00022 -0.00037 0.00014 -0.00013 0.00032 0.00008 -0.00029 -0.00049 0.00011 0.00027 0.00005 -0.00004 0.00008 0.00001 0.00010 -0.00020 -0.00014 -0.00014 0.00024 0.00047 -0.00013 -0.00030 -0.00034 0.00020 0.00016 0.00020 -0.00045 0.00019 -0.00002 0.00001 0.00003 -0.00020 -0.00057 -0.00108 -0.00022 -0.00058 -0.00109 -0.00015 -0.00052 -0.00103 -0.00001 0.00035 0.00023 -0.00002 0.00034 0.00022 0.00014 0.00050 0.00039 0.00045 0.00042 0.00064 0.00047 0.00044 0.00066 0.00026 0.00023 0.00045 -0.00038 -0.00035 -0.00068 0.00011 0.00014 -0.00019 -0.00010 -0.00008 -0.00040 0.00027 -0.00013 0.00018 0.00049 0.00008 0.00039 -0.00027 -0.00068 -0.00037 0.00006 -0.00034 -0.00011 -0.00051 0.00065 0.00025 0.00008 0.00045 0.00030 0.00068 0.00035 0.00073 0.00009 0.00056 -0.00012 0.00036 0.00053 0.00100 -0.00032 -0.00033 -0.00051 0.00004 0.00003 -0.00014 -0.00016 -0.00017 -0.00035 -0.00006 0.00000 -0.00016 -0.00006 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-0.00089 -0.00093 -0.00119 0.00046 0.00042 0.00015 -0.00013 -0.00017 -0.00044 0.00115 0.00053 0.00079 0.00138 0.00076 0.00102 0.00017 -0.00045 -0.00019 -0.00192 -0.00094 -0.00238 -0.00140 -0.00109 -0.00011 0.00206 0.00107 0.00238 0.00139 0.00246 0.00147 0.00071 0.00117 0.00040 0.00086 0.00105 0.00152 -0.00032 -0.00034 -0.00051 0.00019 0.00017 0.00000 -0.00024 -0.00026 -0.00043 -0.00072 -0.00058 -0.00056 -0.00067 -0.00053 -0.00051 -0.00047 -0.00033 -0.00032 -0.00069 -0.00129 -0.00076 -0.00136 -0.00079 -0.00139 0.00030 0.00093 -0.00020 0.00043 2.36618 2.99814 2.95281 2.92697 2.08439 2.93660 2.96571 2.90192 2.08407 2.94320 2.88156 2.08347 2.08792 2.09120 2.94911 2.96359 2.88649 2.09005 2.08744 2.09270 2.09684 2.09021 2.57127 2.06992 2.07201 1.80318 1.95052 1.93321 1.86970 1.96511 1.93764 1.91277 1.71312 2.00440 1.96861 1.92300 1.93487 1.80207 2.00611 1.96779 1.79077 1.93193 1.94983 1.76129 1.95810 1.95263 1.97117 1.93288 1.88715 1.92376 1.84462 1.92871 1.97238 1.88372 1.91100 1.88085 1.94965 1.90759 1.90546 1.94040 1.88057 1.99620 1.86830 1.91241 1.89941 1.91114 1.87200 2.22514 2.20116 1.85566 2.06483 2.07249 2.14012 2.06417 2.09341 2.12394 0.25084 2.18642 -1.83475 -1.75370 0.18189 2.44391 2.35908 -1.98853 0.27349 -0.72653 -2.82944 1.32922 1.33525 -0.76766 -2.89218 -2.81296 1.36732 -0.75720 0.71868 -1.37429 2.82942 -1.24455 2.94567 0.86619 2.88661 0.79364 -1.28583 -1.14643 0.94715 3.06662 0.90960 3.00318 -1.16053 2.96149 -1.22811 0.89136 0.93410 -1.17131 3.08732 -0.95494 -3.06034 1.19828 -3.12732 1.05046 -0.97410 2.32409 -0.76655 -1.94638 1.24617 0.21948 -2.87115 -2.76825 0.32329 1.42448 -1.76716 -0.65812 2.43342 -0.66267 2.59079 1.27964 -1.75009 -2.93348 0.31997 0.91263 3.03332 -1.17745 -1.22404 0.89665 2.96907 2.99328 -1.16921 0.90320 -0.78367 1.30438 -2.93758 1.27588 -2.91924 -0.87802 -2.89150 -0.80344 1.23778 0.80640 -2.27426 -1.29885 1.90367 2.88404 -0.19662 0.13268 -3.07097 -3.12538 -0.04584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000027 0.004405 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.492007e-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 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 9 4 5 7 12 5 8 9 13 9 10 14 15 16 7 8 11 17 18 19 20 21 11 22 23 1.2521 1.5865 1.5624 1.5489 1.103 1.5534 1.5695 1.5357 1.1028 1.5577 1.5247 1.1026 1.1049 1.1066 1.5606 1.5682 1.5275 1.106 1.1046 1.1074 1.1096 1.106 1.3606 1.0953 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-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 4 4 4 5 5 7 5 5 5 8 8 9 2 2 2 9 9 10 2 2 2 3 3 15 7 7 7 8 8 11 2 2 2 6 6 18 3 3 3 6 6 20 1 1 3 4 4 11 6 6 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 7 12 7 12 12 8 9 13 9 13 13 9 10 14 10 14 14 3 15 16 15 16 16 8 11 17 11 17 17 6 18 19 18 19 19 6 20 21 20 21 21 3 4 4 11 22 22 10 23 23 103.3221 111.7509 110.7665 107.1198 112.5893 111.0238 109.6299 98.1892 114.8689 112.6977 110.1762 110.8625 103.2512 114.9495 112.7476 102.629 110.6426 111.7282 100.9247 112.1755 111.8623 112.9701 110.7331 108.1283 110.2104 105.6745 110.5287 113.0468 107.9213 109.4687 107.7609 111.7099 109.2912 109.1738 111.1741 107.7587 114.3857 107.0555 109.5654 108.7891 109.5144 107.2692 127.5172 126.1046 106.3107 118.2851 118.7673 122.6215 118.2685 119.9253 121.7089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 8 8 13 13 2 2 10 10 14 14 2 2 9 9 14 14 8 8 8 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 8 8 17 17 4 4 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 10 14 9 10 14 9 10 14 3 15 16 3 15 16 3 15 16 6 18 19 6 18 19 6 18 19 2 15 16 2 15 16 2 15 16 6 20 21 6 20 21 6 20 21 1 4 1 4 1 4 1 3 1 3 1 3 11 22 11 22 11 22 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 10 23 10 23 10 23 6 23 6 14.399 125.3331 -105.038 -100.4468 10.4874 140.1163 135.1938 -113.872 15.7568 -41.6278 -162.15 76.143 76.4983 -44.024 -165.731 -161.1761 78.3016 -43.4054 41.1427 -78.7736 162.0706 -71.3448 168.7389 49.5831 165.3581 45.4418 -73.714 -65.6348 54.3209 175.7729 52.0902 172.0458 -66.5021 169.6887 -70.3557 51.0964 53.4539 -67.1418 176.8449 -54.7928 -175.3885 68.5982 -179.1917 60.2126 -55.8007 133.2705 -43.8661 -111.3833 71.4802 12.6378 -164.4987 -158.7267 18.4623 81.4805 -101.3306 -37.8483 139.3407 -38.0088 148.3741 73.2955 -100.3216 -168.1365 18.2464 52.3082 173.8159 -67.4337 -70.143 51.3647 170.1151 171.5163 -66.976 51.7744 -44.86 74.7689 -168.2785 73.141 -167.2301 -50.2775 -165.6435 -46.0146 70.938 46.2429 -130.2315 -74.3753 109.1503 165.2885 -11.1859 7.5847 -176.0071 -179.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601503 0.000000 2.452721 2.389175 0.000000 2.458916 1.572175 2.464604 0.000000 3.410138 1.554219 1.543202 2.466734 0.000000 4.073094 2.496123 2.609976 2.781299 2.995499 0.000000 4.532009 1.541567 2.942211 2.572418 2.469509 1.550762 0.000000 3.406631 2.875875 1.546251 3.053127 2.542609 1.554193 2.565755 0.000000 1.200992 2.449640 1.533809 1.545966 2.344796 3.051119 3.356291 2.518079 0.000000 3.055408 2.589018 3.254390 1.506925 3.631944 2.449649 2.774174 3.167831 2.389233 0.000000 3.737765 2.945875 3.270550 2.449012 3.817033 1.514729 2.431208 2.548431 2.962651 1.339437 0.000000 4.359814 1.102974 3.376877 2.218678 2.226253 3.465444 2.200476 3.961882 3.309385 3.278570 3.806197 0.000000 2.694417 3.405239 1.105843 3.442372 2.228336 3.558939 3.976736 2.195603 2.206748 4.248152 4.245771 4.305495 0.000000 2.765261 2.223740 3.337652 1.105475 3.118353 3.854221 3.437142 4.130806 2.210716 2.180419 3.371691 2.378683 4.189510 0.000000 4.414945 2.223340 2.213209 3.443259 1.099473 3.236900 2.604509 2.787591 3.354603 4.447243 4.378083 2.730661 2.674674 4.133404 0.000000 3.493043 2.220619 2.205338 2.888176 1.101421 4.052476 3.443707 3.513001 2.666673 4.278097 4.706986 2.503090 2.544125 3.192496 1.762227 0.000000 5.086494 3.468986 3.521937 3.874527 3.898284 1.113155 2.194754 2.175482 4.118069 3.356992 2.166731 4.345462 4.339370 4.928604 3.894643 4.991054 0.000000 5.221414 2.194726 3.957899 2.997279 3.447374 2.192853 1.104449 3.520227 4.103507 2.880091 2.585436 2.468901 5.026126 3.675718 3.607606 4.315437 2.586746 0.000000 5.301928 2.192201 3.327387 3.517382 2.621329 2.201137 1.102600 2.911285 4.106706 3.863021 3.406532 2.641658 4.204308 4.339895 2.277120 3.579890 2.480508 1.763895 0.000000 4.343947 3.476850 2.165128 4.001183 2.861840 2.178669 2.967409 1.106269 3.468453 4.202768 3.468807 4.475936 2.478746 5.057079 2.677014 3.825631 2.372607 3.960943 2.897310 0.000000 3.339910 3.786452 2.178351 3.571246 3.494339 2.183905 3.500196 1.106764 2.785803 3.388026 2.693484 4.889283 2.528063 4.614993 3.833369 4.354315 2.601503 4.328465 3.945120 1.771619 0.000000 3.405532 3.497773 4.188952 2.218142 4.584795 3.475013 3.775266 4.177570 3.067589 1.083914 2.147262 4.002974 5.110633 2.431900 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85921 0.97669 0.82221 1.07311 1.15101 1.18677 0.22137 0.33644 0.37240 1.17434 0.81413 0.72247 0.57540 0.86091 0.83663 0.91155 0.00980 0.02787 0.20085 1.17429 0.81407 0.72541 0.58924 0.89441 0.86653 0.87700 0.13518 0.10405 0.06327 1.17426 0.81404 0.72300 0.63371 0.88043 0.87571 0.89824 0.10920 0.04811 0.19328 1.17429 0.81418 0.72225 0.65316 0.90871 0.88863 0.86767 0.22568 0.14489 0.10583 1.17431 0.81412 0.72192 0.61550 0.89054 0.86201 0.87618 0.12848 0.03749 0.04926 1.17430 0.81417 0.72351 0.64402 0.88249 0.91579 0.86175 0.15355 0.26114 0.11183 1.17431 0.81418 0.72457 0.64030 0.85359 0.91411 0.88742 0.08112 0.20657 0.17330 1.17466 0.81368 0.79471 0.34195 0.82728 0.81102 0.82255 0.09090 0.09622 0.10019 1.17440 0.81405 0.75246 0.50063 0.83870 0.91337 0.85386 0.13012 0.10423 0.11115 1.17442 0.81408 0.75344 0.49308 0.84444 0.90175 0.85514 0.16489 0.07424 0.13372 0.52012 0.23498 0.51413 0.22376 0.51321 0.22609 0.51668 0.26182 0.51725 0.24390 0.51602 0.27103 0.51580 0.23716 0.51687 0.27179 0.51529 0.26483 0.51357 0.25524 0.51918 0.24440 0.52117 0.24424 -2.9053 -1.5641 0.4730 3.3333 -73.3012 -63.0787 -62.2159 -3.6349 3.5207 0.9469 -7.1026 3.1199 3.9827 -3.6349 3.5207 0.9469 -20.1871 11.0102 2.1804 -0.2947 -8.9105 1.6242 3.7111 2.7945 0.1973 4.1560 -768.6451 -552.2664 -408.6896 -25.9330 13.0646 0.7388 4.1430 -1.1333 -1.5693 -215.3712 -181.1305 -162.5051 -0.7572 6.7783 0.1718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659339 0.000000 2.503631 2.402981 0.000000 2.508570 1.586456 2.475599 0.000000 3.433917 1.562429 1.553434 2.469887 0.000000 4.187254 2.511789 2.637232 2.812197 3.032030 0.000000 4.621660 1.548867 2.968545 2.595569 2.502983 1.560584 0.000000 3.544539 2.883884 1.569489 3.099469 2.552367 1.568209 2.566251 0.000000 1.252101 2.465017 1.535700 1.557733 2.334771 3.099597 3.390775 2.584911 0.000000 3.114847 2.623423 3.262089 1.524733 3.655143 2.480589 2.815968 3.216818 2.406226 0.000000 3.835237 2.974354 3.282308 2.478342 3.847346 1.527544 2.461080 2.582299 2.999913 1.360611 0.000000 4.404297 1.103014 3.391891 2.230327 2.231995 3.476962 2.200328 3.966169 3.321464 3.316165 3.836233 0.000000 2.700431 3.424397 1.102824 3.444412 2.251733 3.579733 4.006960 2.207600 2.186520 4.236330 4.239698 4.330262 0.000000 2.764906 2.255040 3.346302 1.102565 3.126963 3.884257 3.469819 4.174085 2.202986 2.187504 3.395706 2.420253 4.188431 0.000000 4.450539 2.228245 2.230135 3.454860 1.104870 3.283972 2.644069 2.788448 3.356032 4.485652 4.422812 2.727002 2.710395 4.149127 0.000000 3.442081 2.225640 2.203385 2.855601 1.106617 4.082422 3.478460 3.524345 2.609560 4.267249 4.715852 2.514665 2.564133 3.161015 1.790585 0.000000 5.195990 3.483047 3.549846 3.897087 3.941487 1.106014 2.206636 2.179442 4.160082 3.375666 2.163987 4.355501 4.364873 4.950621 3.957716 5.032350 0.000000 5.306584 2.210153 3.980468 3.019004 3.483141 2.188104 1.104573 3.519089 4.135414 2.919510 2.606275 2.483530 5.050967 3.712554 3.652042 4.352583 2.580258 0.000000 5.372397 2.181434 3.337085 3.529521 2.633884 2.215905 1.107407 2.885741 4.122979 3.905477 3.443006 2.624324 4.224430 4.363272 2.296415 3.607958 2.516089 1.786789 0.000000 4.467383 3.421590 2.171681 4.008177 2.810921 2.193522 2.918034 1.109642 3.509498 4.240956 3.511151 4.405652 2.506577 5.058492 2.603495 3.789284 2.410396 3.916162 2.806040 0.000000 3.543041 3.824798 2.202096 3.668684 3.511717 2.200307 3.515092 1.106024 2.903291 3.486855 2.760306 4.926534 2.515647 4.710549 3.826377 4.371646 2.582040 4.345336 3.921067 1.784170 0.000000 3.431654 3.570272 4.192953 2.265375 4.626157 3.506571 3.845449 4.220060 3.078809 1.095301 2.158176 4.095921 5.083648 2.480872 5.519543 5.104373 4.301481 3.772872 4.948568 5.277457 4.326861 0.000000 4.616106 4.046605 4.243496 3.499148 4.916962 2.281801 3.351976 3.333583 3.949456 2.149799 1.096431 4.858149 5.115787 4.322649 5.432573 5.802462 2.452585 3.294686 4.254527 4.182724 3.238269 2.527747 0.000000 1.6634681 1.3278266 1.1462807 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 20770 LenC2= 4032 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.613117502394 -462.643634302518 -0.030516800124 -462.797672045591 -0.154037743073 -462.814754341841 -0.017082296250 -462.832187216018 -0.017432874177 -462.832390512104 -0.000203296087 -462.832415467246 -0.000024955142 -462.832426592331 -0.000011125085 -462.832814867977 -0.000388275645 -462.832815402362 -0.000000534385 -462.832815325676 0.000000076687 -462.832815483599 -0.000000157923 -462.832815501017 -0.000000017418 -462.832815501192 -0.000000000175 -462.832815501422 -0.000000000230 -462.832815501432 -0.000000000010 -462.832815501437 -0.000000000004 -462.832815501 17 4.609243961692e+02 -2.361282392395e+03 7.954220479405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14302987e+00 -6.15379022e-01 1.86079430e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.068359587 0.037183363 -0.016389832 -0.004764759 -0.007317561 0.001776223 0.005856742 -0.004471705 0.001363019 -0.000322946 -0.004734570 0.010496096 0.001394041 -0.002429391 0.001250845 -0.008603519 -0.000400278 -0.002784140 -0.005781439 -0.000731729 0.004717068 -0.004674973 -0.003803830 -0.010062991 -0.052490638 -0.037210408 0.014237342 0.009322760 0.007583430 0.014318906 -0.012178523 -0.003507132 -0.012778546 -0.000705139 -0.000081364 -0.000241462 0.000156053 0.003803361 0.000224947 0.001177968 0.001081529 -0.003219195 -0.003816918 -0.001921194 -0.000617587 0.004697822 0.001357505 0.000935900 0.004043117 0.001572985 0.001879581 -0.000538392 0.002520224 -0.001876794 0.001519224 -0.004221934 0.000419331 -0.000163277 -0.002692644 -0.000067930 -0.000306715 -0.000117910 -0.000310725 0.000909817 0.008806094 -0.001211653 -0.003089893 0.009733162 -0.002058401 0.068359587 0.013304529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.839834337551 -462.839869751276 -0.000035413725 -462.839867486915 0.000002264361 -462.839870460004 -0.000002973088 -462.839870545435 -0.000000085432 -462.839870562209 -0.000000016774 -462.839870564367 -0.000000002158 -462.839870564386 -0.000000000020 -462.839870564390 -0.000000000004 -462.839870564 9 4.604397135129e+02 -2.347621382893e+03 7.888925219215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.751841 -9.982455 -9.913497 -9.912786 -9.912222 -9.912038 -9.907451 -9.906706 -9.902369 -9.902149 -9.897547 -0.947896 -0.801874 -0.721812 -0.701081 -0.676072 -0.614676 -0.568295 -0.557753 -0.523396 -0.473183 -0.460133 -0.441286 -0.426687 -0.405743 -0.383604 -0.370945 -0.365111 -0.356947 -0.347089 -0.341831 -0.333415 -0.319108 -0.313254 -0.293712 -0.279610 -0.271632 -0.260777 -0.226734 -0.184960 -0.058917 -0.024985 0.085815 0.089234 0.100026 0.108157 0.113219 0.118483 0.128014 0.131688 0.135295 0.149386 0.154996 0.161725 0.166766 0.172074 0.187071 0.193929 0.199135 0.223006 0.227694 0.235595 0.242398 0.244954 0.258410 0.275971 0.289591 0.302669 0.316236 0.319813 0.333863 0.337156 0.352444 0.355537 0.374384 0.397177 0.404300 0.414986 0.422611 0.437150 0.440442 0.446232 0.450197 0.465718 0.479435 0.489113 0.511742 0.521268 0.529444 0.551157 0.573942 0.580966 0.616273 0.637471 0.657931 0.685524 0.733082 0.757442 0.791220 0.852922 0.873465 0.904292 0.930023 0.938205 0.983482 1.007037 1.035514 1.054448 1.071062 1.081723 1.124572 1.132898 1.155990 1.178142 1.191833 1.202647 1.231649 1.285739 1.332841 1.386903 1.422707 1.533798 1.692203 22.381931 22.505007 22.534126 22.604103 22.627339 22.649106 22.658025 22.662581 22.681434 22.715304 41.546609 29.116808 15.955482 15.958838 15.959266 15.956356 15.956993 15.958267 15.955681 15.956222 15.957009 15.957353 2.653083 1.324243 1.467451 1.447344 1.479736 1.524061 1.503274 1.381141 1.332414 1.012254 1.310777 1.308888 1.111762 1.173848 1.543108 1.284939 1.313275 1.290228 1.369164 1.212844 1.248652 1.491647 1.497144 1.662735 1.337183 1.340513 1.368010 1.468159 2.073703 2.025401 1.484184 1.151494 1.113276 1.151918 1.112668 1.200079 1.224291 1.253025 1.219158 1.278429 1.468242 1.304210 1.433173 1.430680 1.281930 1.329531 1.422928 1.461336 1.538904 1.421921 1.242126 1.392204 1.583486 1.410829 1.170483 1.337268 1.440024 1.547944 1.449975 1.591744 1.608737 1.636843 1.599912 1.790684 2.277104 1.863570 2.234211 1.746767 2.050251 2.585465 2.069794 2.352107 1.987560 2.308146 2.122149 2.284422 2.047020 1.996516 2.295658 2.000056 1.826864 1.877406 2.329610 2.213430 2.138556 1.878071 2.259497 2.136977 2.749042 2.902397 2.693416 2.879531 2.943809 3.006496 3.028126 3.079089 3.016185 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85914 0.97962 0.84756 1.05018 1.12701 1.19252 0.23987 0.35169 0.39499 1.17437 0.81413 0.72258 0.58142 0.85611 0.83139 0.91071 0.00886 0.03798 0.19311 1.17432 0.81408 0.72524 0.59740 0.89040 0.86063 0.87414 0.13113 0.10342 0.05965 1.17430 0.81405 0.72257 0.64496 0.87291 0.86848 0.89579 0.11004 0.04912 0.18742 1.17431 0.81418 0.72226 0.65923 0.90436 0.88507 0.86326 0.22898 0.15003 0.11030 1.17433 0.81413 0.72185 0.62280 0.89046 0.85365 0.87403 0.12395 0.03844 0.05083 1.17432 0.81418 0.72359 0.64835 0.87942 0.91266 0.85972 0.15205 0.24931 0.11399 1.17434 0.81419 0.72489 0.65036 0.84364 0.91010 0.88452 0.08311 0.19400 0.17604 1.17475 0.81370 0.79535 0.36533 0.81787 0.78450 0.81530 0.08032 0.10743 0.10372 1.17445 0.81407 0.75278 0.51896 0.82968 0.90577 0.84412 0.13168 0.09695 0.11624 1.17446 0.81411 0.75349 0.50813 0.83679 0.89602 0.84432 0.16231 0.07080 0.13845 0.51961 0.23830 0.51471 0.22603 0.51383 0.22799 0.51436 0.26200 0.51490 0.24585 0.51813 0.27166 0.51521 0.24074 0.51456 0.27930 0.51348 0.27409 0.51347 0.25910 0.51375 0.25716 0.51511 0.25971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.175131 -0.130648 -0.230419 -0.339644 -0.511978 -0.164474 -0.527586 -0.455193 0.141734 -0.184711 -0.198890 0.242089 0.259259 0.258174 0.223640 0.239250 0.210209 0.244054 0.206148 0.212429 0.227421 0.229084 0.225184 0.00000 -1.25607182e+00 -6.38033603e-01 1.46291754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1926 -1.6217 0.3718 3.6001 -74.3822 -62.7484 -62.3224 -3.7710 3.2864 0.7466 -7.8979 3.7359 4.1620 -3.7710 3.2864 0.7466 -24.5342 12.0823 0.6343 -0.9127 -9.5244 0.5443 3.7053 2.3860 -0.5727 4.0872 -807.5759 -556.0755 -410.0658 -30.1019 6.5154 0.3689 1.6088 -6.0094 -3.7007 -221.6033 -185.4864 -165.2815 -2.1229 5.6797 -0.2106 0 -462.8398706 5.67E-9 6.889E-5 -5.8718601,2.7775452,3.0943149,-2.803678,2.4433699,0.5550949 C01 [X(C10H12O1)] -1.2560718 -0.6380336 0.1462918 @ -0.000043255 -0.000057498 -0.000039964 -0.000054482 0.000012907 0.000011300 -0.000020801 0.000253858 -0.000296002 0.000209214 -0.000043679 0.000013978 0.000000536 -0.000074345 0.000199300 -0.000029943 0.000037857 0.000045567 0.000014923 -0.000025826 -0.000016338 -0.000004994 -0.000142213 0.000046095 -0.000002555 0.000056176 0.000116528 -0.000057080 -0.000007950 -0.000056308 -0.000014021 -0.000030966 -0.000041048 0.000014851 0.000015478 0.000005083 0.000009364 -0.000026423 0.000010573 -0.000054704 0.000029798 0.000006269 0.000016273 -0.000011332 -0.000025770 0.000010450 -0.000014271 -0.000006719 -0.000017608 -0.000040975 0.000038751 -0.000022173 0.000007509 0.000026445 -0.000010296 -0.000001790 0.000027166 0.000047996 0.000006056 -0.000011875 -0.000024209 0.000013426 -0.000045919 0.000025740 0.000023483 0.000011806 0.000006775 0.000020720 -0.000018920 136.1064 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000287192 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10590.inp" -scrdir="/scratch/" chk=000287192-Freq.chk nprocshared=4 mem=3GB #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 000287192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000099 0.003373 0.001246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.622310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.4493170301 134 312 134 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659339 0.000000 2.503631 2.402981 0.000000 2.508571 1.586456 2.475600 0.000000 3.433917 1.562429 1.553434 2.469887 0.000000 4.187254 2.511789 2.637232 2.812197 3.032030 0.000000 4.621660 1.548867 2.968544 2.595568 2.502983 1.560583 0.000000 3.544539 2.883884 1.569489 3.099469 2.552367 1.568210 2.566251 0.000000 1.252102 2.465017 1.535699 1.557733 2.334770 3.099597 3.390774 2.584910 0.000000 3.114847 2.623422 3.262089 1.524733 3.655143 2.480589 2.815967 3.216817 2.406226 0.000000 3.835237 2.974354 3.282307 2.478342 3.847345 1.527544 2.461080 2.582299 2.999913 1.360611 0.000000 4.404298 1.103014 3.391891 2.230327 2.231996 3.476961 2.200328 3.966169 3.321464 3.316164 3.836233 0.000000 2.700431 3.424396 1.102824 3.444412 2.251732 3.579733 4.006959 2.207600 2.186519 4.236329 4.239697 4.330262 0.000000 2.764906 2.255039 3.346302 1.102565 3.126962 3.884257 3.469818 4.174085 2.202986 2.187505 3.395706 2.420253 4.188430 0.000000 4.450539 2.228245 2.230135 3.454860 1.104871 3.283971 2.644069 2.788447 3.356031 4.485652 4.422812 2.727003 2.710394 4.149126 0.000000 3.442081 2.225640 2.203385 2.855601 1.106617 4.082423 3.478460 3.524344 2.609560 4.267249 4.715852 2.514666 2.564133 3.161015 1.790586 0.000000 5.195990 3.483046 3.549846 3.897087 3.941487 1.106013 2.206636 2.179442 4.160082 3.375665 2.163987 4.355500 4.364872 4.950621 3.957715 5.032349 0.000000 5.306585 2.210152 3.980468 3.019004 3.483141 2.188104 1.104573 3.519090 4.135414 2.919510 2.606276 2.483529 5.050967 3.712554 3.652042 4.352583 2.580258 0.000000 5.372397 2.181434 3.337085 3.529521 2.633883 2.215905 1.107408 2.885741 4.122978 3.905477 3.443006 2.624323 4.224429 4.363271 2.296415 3.607958 2.516089 1.786789 0.000000 4.467383 3.421590 2.171682 4.008177 2.810922 2.193522 2.918034 1.109642 3.509498 4.240956 3.511150 4.405652 2.506577 5.058492 2.603495 3.789285 2.410395 3.916162 2.806040 0.000000 3.543041 3.824797 2.202096 3.668684 3.511716 2.200307 3.515091 1.106024 2.903290 3.486854 2.760305 4.926533 2.515647 4.710549 3.826376 4.371646 2.582040 4.345336 3.921067 1.784170 0.000000 3.431653 3.570272 4.192952 2.265374 4.626157 3.506571 3.845449 4.220060 3.078809 1.095301 2.158177 4.095921 5.083647 2.480872 5.519542 5.104373 4.301481 3.772872 4.948567 5.277457 4.326861 0.000000 4.616107 4.046605 4.243496 3.499148 4.916963 2.281801 3.351976 3.333583 3.949456 2.149799 1.096432 4.858149 5.115787 4.322649 5.432573 5.802462 2.452585 3.294687 4.254528 4.182724 3.238269 2.527748 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:11,10,7,8,5,6,2,3,4,9,1/CRV:1.3,2.3,10.3,11.1/rA:23O1CCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;;s2s6;s3s6;s1s3s4;s4;s6s10;s2;s3;s4;s5;s5;s6;s7;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6634685 1.3278267 1.1462808 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= 4095 NPrTT= 20770 LenC2= 4032 LenP2D= 14994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.628218476626 -462.701210448401 -0.072991971775 -462.779574130717 -0.078363682316 -462.151737968679 0.627836162039 -462.764153379559 -0.612415410881 -462.839112651831 -0.074959272272 -462.839251483286 -0.000138831455 -462.839326123420 -0.000074640134 -462.839331233789 -0.000005110370 -462.839861227779 -0.000529993990 -462.839861930667 -0.000000702888 -462.839861625312 0.000000305355 -462.839862123236 -0.000000497924 -462.839862141037 -0.000000017801 -462.839862142943 -0.000000001906 -462.839862143502 -0.000000000559 -462.839862143495 0.000000000007 -462.839862143496 -0.000000000001 -462.839862143 18 4.604397475401e+02 -2.347621356329e+03 7.888924296153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147422. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 1.57D+02 4.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 4.97D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 1.30D-01 3.74D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 6.42D-05 8.41D-04. 38 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 3.53D-09 6.00D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 3.30D-13 5.77D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 2.15D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.071 -0.981 96.133 4.331 -1.125 88.692 197.559 -10.407 159.450 15.963 -3.704 157.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.300S 2018-04-15T16:19:44.000+02:00 -18.75184 -9.98245 -9.91351 -9.91278 -9.91222 -9.91204 -9.90746 -9.90672 -9.90238 -9.90214 -9.89755 -0.94789 -0.80187 -0.72181 -0.70109 -0.67608 -0.61468 -0.56830 -0.55776 -0.52340 -0.47318 -0.46014 -0.44129 -0.42669 -0.40574 -0.38360 -0.37094 -0.36512 -0.35695 -0.34709 -0.34183 -0.33341 -0.31911 -0.31325 -0.29371 -0.27962 -0.27163 -0.26078 -0.22674 -0.18496 -0.05892 -0.02499 0.08582 0.08924 0.10002 0.10815 0.11322 0.11848 0.12801 0.13169 0.13529 0.14939 0.15500 0.16172 0.16676 0.17207 0.18707 0.19393 0.19914 0.22300 0.22769 0.23559 0.24239 0.24495 0.25841 0.27597 0.28959 0.30266 0.31622 0.31980 0.33385 0.33713 0.35245 0.35552 0.37439 0.39717 0.40429 0.41498 0.42262 0.43715 0.44044 0.44623 0.45020 0.46573 0.47943 0.48909 0.51174 0.52126 0.52945 0.55116 0.57395 0.58098 0.61625 0.63745 0.65792 0.68552 0.73308 0.75745 0.79122 0.85292 0.87347 0.90430 0.93003 0.93821 0.98349 1.00704 1.03552 1.05445 1.07105 1.08172 1.12457 1.13289 1.15599 1.17814 1.19184 1.20267 1.23165 1.28574 1.33286 1.38692 1.42270 1.53380 1.69220 22.38193 22.50501 22.53413 22.60410 22.62734 22.64910 22.65803 22.66258 22.68143 22.71530 41.54661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C H H H H H H H H H H H H -0.175153 -0.130536 -0.230098 -0.339565 -0.512038 -0.164475 -0.527797 -0.455334 0.141606 -0.184673 -0.198901 0.242095 0.259225 0.258157 0.223604 0.239223 0.210201 0.244120 0.206166 0.212481 0.227422 0.229073 0.225194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.175153 0.111559 0.029127 -0.081407 -0.049211 0.045727 -0.077511 -0.015431 0.141606 0.044400 0.026293 0.00000 1.27430168e+00 -5.73171846e-01 -2.32263843e-01 1.03071407e+02 -9.80968035e-01 9.61332220e+01 4.33051138e+00 -1.12504180e+00 8.86915672e+01 -17.8180 -0.0003 0.0001 0.0005 6.2599 37.1700 129.1605 218.9261 281.4680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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