Gaussian 09 GINC-KIMIK2080 CBGUSER 000070150 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19587.inp" -scrdir="/scratch/" chk=000070150.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070150 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 16 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 11 31 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 23 10 24 11 12 11 13 25 26 27 28 29 30 1.3638 0.9695 1.5377 1.544 1.5441 1.5456 1.3722 1.3725 1.0964 1.0953 1.0966 1.0954 1.0964 1.0966 1.0974 1.0964 1.0964 1.3949 1.085 1.3949 1.0826 1.3948 1.4933 1.3948 1.4934 1.0951 1.0957 1.0951 1.095 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 11 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 9 9 9 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 12 12 11 13 13 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 111.3923 109.6501 109.6664 113.8585 109.2015 107.1777 107.1621 118.3544 118.2978 123.3479 111.069 112.4744 111.0921 106.8262 107.6511 107.4827 112.4779 111.0734 111.0946 106.8168 107.4826 107.6496 110.7019 112.0244 112.0291 106.4796 106.4828 108.8213 118.3267 122.0124 119.6609 118.3172 123.8295 117.8532 120.0047 119.2024 120.7929 120.0084 119.2146 120.777 120.0017 120.0031 119.9951 110.6497 111.6776 110.6564 107.0053 109.7074 107.0099 110.2843 110.2975 112.1102 109.1389 107.4581 107.4407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 12 12 7 7 7 11 11 11 8 8 13 13 8 8 8 11 11 11 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 10 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 10 24 10 24 11 12 11 12 11 13 11 13 1 10 1 10 25 26 27 25 26 27 1 9 1 9 28 29 30 28 29 30 0.071 179.9891 60.001 -120.0308 -59.8982 120.07 -179.9445 0.0237 177.5083 -62.8169 57.7151 -62.3089 57.366 177.8979 53.4577 173.1326 -66.3355 62.8327 -177.4991 -57.7033 -57.3402 62.328 -177.8761 -173.1167 -53.4485 66.3473 179.989 -61.3258 61.2966 -58.5726 60.1126 -177.265 58.541 177.2262 -60.1514 179.9729 -0.0417 0.0063 179.9917 -179.9729 0.0377 -0.0063 -179.9958 -0.0054 179.9635 -179.9911 -0.0223 0.0054 -179.9726 179.9955 0.0175 179.9228 0.0047 -0.0455 -179.9636 -119.0268 0.0597 119.1564 60.9418 -179.9717 -60.875 -179.9228 -0.0047 0.0548 179.9729 119.447 -119.9305 -0.2482 -60.5308 60.0917 179.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6222 LenP2D= 21182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.39D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00255 0.00267 0.00852 0.00854 0.01512 0.01616 0.01655 0.02157 0.02160 0.02171 0.02197 0.02297 0.02322 0.02415 0.04922 0.05267 0.05388 0.05396 0.05478 0.05498 0.05532 0.05578 0.06464 0.07007 0.07204 0.07206 0.07273 0.14498 0.15164 0.15450 0.15690 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16177 0.16182 0.16640 0.21221 0.23395 0.23513 0.24961 0.25006 0.25180 0.26913 0.27791 0.28164 0.29409 0.31817 0.33070 0.33233 0.33862 0.34010 0.34061 0.34075 0.34079 0.34084 0.34134 0.34177 0.34199 0.34224 0.34229 0.34234 0.34256 0.34364 0.34724 0.35246 0.36138 0.41942 0.42895 0.44570 0.46377 0.46789 0.50039 0.52298 0.53329 RFO step: Lambda=-1.09571859D-06. 1 2 0.00076112 0.00000024 0.00000017 0.00000007 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 R31 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 A53 A54 A55 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 2.67281 1.86921 2.92693 2.94549 2.94548 2.92995 2.68315 2.67825 2.09155 2.08767 2.08893 2.08767 2.09155 2.08893 2.08937 2.08962 2.08962 2.66879 2.07352 2.67443 2.06894 2.68589 2.87233 2.67574 2.86241 2.09677 2.08350 2.09679 2.08965 2.08957 2.08512 1.92959 1.91168 1.91172 1.96146 1.90579 1.88614 1.88615 2.09269 2.14496 2.04553 1.92642 1.94813 1.93303 1.88263 1.89058 1.88105 1.94814 1.92642 1.93304 1.88262 1.88105 1.89058 1.91114 1.94996 1.94996 1.87957 1.87958 1.89096 2.13714 2.09051 2.05554 2.14049 2.09217 2.05052 2.06061 2.12130 2.10127 2.05814 2.12941 2.09564 2.12760 2.03114 2.12445 1.95972 1.93046 1.95976 1.86429 1.88017 1.86422 1.94010 1.94007 1.93780 1.85284 1.89500 1.89524 0.00070 -3.14099 1.04477 -2.09684 -1.04501 2.09657 3.14145 -0.00015 -3.12552 -1.03199 1.06401 -1.03211 1.06142 -3.12577 1.01556 3.10909 -1.07810 1.03204 3.12557 -1.06395 -1.06134 1.03218 3.12585 -3.10901 -1.01548 1.07818 3.14147 -1.06097 1.06072 -1.03029 1.05045 -3.11105 1.03000 3.11075 -1.05075 -3.14158 0.00002 0.00003 -3.14156 3.14154 -0.00009 -0.00006 3.14149 0.00001 3.14156 -3.14159 -0.00003 0.00006 -3.14148 -3.14150 0.00015 3.14148 -0.00001 -0.00007 -3.14157 -2.08015 0.00058 2.08123 1.06141 -3.14105 -1.06040 -3.14152 -0.00002 0.00002 3.14151 2.10826 -2.11505 -0.00325 -1.03328 1.02661 3.13840 0.00032 -0.00011 -0.00021 0.00000 0.00000 0.00016 -0.00024 -0.00005 -0.00004 0.00005 0.00002 0.00005 -0.00004 0.00002 -0.00003 0.00002 0.00002 0.00025 -0.00005 0.00012 -0.00007 -0.00007 0.00000 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00003 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00016 -0.00008 0.00024 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00013 0.00004 0.00009 -0.00015 0.00010 0.00005 -0.00004 -0.00007 0.00011 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 0.00009 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00005 -0.00015 0.00005 0.00000 0.00000 0.00006 -0.00012 0.00006 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00006 -0.00007 -0.00007 -0.00001 -0.00001 -0.00037 -0.00037 -0.00035 -0.00024 -0.00024 -0.00023 -0.00022 -0.00022 -0.00020 0.00037 0.00037 0.00036 0.00024 0.00025 0.00023 0.00022 0.00022 0.00021 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00085 -0.00020 -0.00079 0.00008 0.00008 0.00058 -0.00055 -0.00014 -0.00017 0.00007 0.00004 0.00008 -0.00017 0.00004 -0.00013 0.00003 0.00002 0.00054 -0.00016 0.00022 -0.00023 -0.00021 -0.00007 -0.00022 0.00005 -0.00010 -0.00011 -0.00011 -0.00005 -0.00004 -0.00009 -0.00054 -0.00033 -0.00036 0.00063 -0.00028 0.00016 0.00016 -0.00060 -0.00038 0.00098 -0.00022 0.00032 0.00001 -0.00001 -0.00004 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-0.00018 0.00007 0.00004 0.00007 -0.00018 0.00004 -0.00014 0.00003 0.00002 0.00057 -0.00018 0.00024 -0.00023 -0.00020 -0.00006 -0.00023 0.00006 -0.00011 -0.00012 -0.00011 -0.00005 -0.00005 -0.00010 -0.00049 -0.00028 -0.00031 0.00049 -0.00022 0.00015 0.00016 -0.00055 -0.00050 0.00104 -0.00022 0.00036 0.00003 -0.00003 -0.00006 -0.00009 0.00034 -0.00021 0.00003 -0.00001 -0.00010 -0.00006 -0.00015 0.00034 0.00035 -0.00031 -0.00034 0.00008 -0.00061 0.00011 0.00049 -0.00068 0.00045 0.00024 -0.00015 -0.00039 0.00055 -0.00003 -0.00009 0.00011 -0.00026 -0.00016 0.00043 0.00001 0.00027 0.00001 -0.00023 0.00014 -0.00022 0.00010 0.00011 0.00027 0.00019 -0.00034 -0.00036 -0.00004 -0.00002 0.00010 0.00004 0.00072 0.00067 0.00042 0.00037 -0.00006 0.00000 0.00014 -0.00074 -0.00068 -0.00054 -0.00059 -0.00053 -0.00039 -0.00017 -0.00010 -0.00029 0.00049 0.00056 0.00036 0.00034 0.00041 0.00021 0.00037 0.00009 0.00067 0.00043 0.00015 0.00074 0.00034 0.00006 0.00065 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00009 -0.00018 0.00001 -0.00009 -0.00018 -0.00001 0.00001 -0.00002 0.00001 0.00006 0.00043 0.00023 0.00006 0.00043 0.00023 2.67366 1.86900 2.92611 2.94560 2.94560 2.93052 2.68258 2.67809 2.09137 2.08774 2.08897 2.08774 2.09137 2.08897 2.08923 2.08964 2.08964 2.66937 2.07334 2.67467 2.06871 2.68569 2.87227 2.67551 2.86247 2.09666 2.08338 2.09668 2.08960 2.08952 2.08502 1.92909 1.91141 1.91141 1.96195 1.90557 1.88629 1.88630 2.09214 2.14446 2.04658 1.92621 1.94849 1.93306 1.88261 1.89051 1.88096 1.94848 1.92621 1.93306 1.88261 1.88095 1.89052 1.91099 1.95030 1.95030 1.87926 1.87924 1.89104 2.13654 2.09062 2.05603 2.13981 2.09262 2.05076 2.06046 2.12091 2.10182 2.05811 2.12933 2.09575 2.12734 2.03097 2.12488 1.95973 1.93073 1.95976 1.86406 1.88031 1.86400 1.94021 1.94018 1.93807 1.85303 1.89466 1.89488 0.00066 -3.14101 1.04486 -2.09680 -1.04429 2.09724 -3.14131 0.00022 -3.12558 -1.03199 1.06415 -1.03285 1.06074 -3.12631 1.01497 3.10856 -1.07849 1.03188 3.12547 -1.06425 -1.06085 1.03274 3.12621 -3.10867 -1.01508 1.07839 -3.14135 -1.06088 1.06139 -1.02986 1.05061 -3.11031 1.03034 3.11081 -1.05011 3.14157 -0.00001 0.00004 -3.14154 3.14158 -0.00002 -0.00008 3.14151 0.00001 3.14157 3.14159 -0.00003 0.00007 -3.14147 -3.14152 0.00013 3.14149 -0.00003 -0.00007 -3.14159 -2.08014 0.00048 2.08105 1.06142 -3.14114 -1.06058 -3.14153 -0.00001 0.00000 3.14152 2.10831 -2.11462 -0.00302 -1.03322 1.02704 3.13864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000061 0.002332 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118417e-06 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 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 11 31 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 23 10 24 11 12 11 13 25 26 27 28 29 30 1.4144 0.9891 1.5489 1.5587 1.5587 1.5505 1.4199 1.4173 1.1068 1.1047 1.1054 1.1047 1.1068 1.1054 1.1056 1.1058 1.1058 1.4123 1.0973 1.4152 1.0948 1.4213 1.52 1.4159 1.5147 1.1096 1.1025 1.1096 1.1058 1.1058 1.1034 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 A53 A54 A55 11 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 9 9 9 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 12 12 11 13 13 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 110.5571 109.5314 109.5334 112.3836 109.1939 108.0678 108.0682 119.9022 122.8973 117.2005 110.3759 111.6197 110.7545 107.8668 108.3221 107.7762 111.62 110.3759 110.7549 107.8662 107.7762 108.3221 109.5004 111.7245 111.7243 107.6915 107.6921 108.3442 122.4493 119.7771 117.7735 122.6412 119.8726 117.4862 118.0644 121.5417 120.3938 117.9226 122.0063 120.0711 121.9024 116.3756 121.722 112.2834 110.6074 112.2858 106.8161 107.7259 106.8118 111.1598 111.158 111.0275 106.1599 108.5752 108.5894 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 31 31 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 12 12 7 7 7 11 11 11 8 8 13 13 8 8 8 11 11 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 9 10 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 10 24 10 24 11 12 11 12 11 13 11 13 1 10 1 10 25 26 27 25 26 27 1 9 1 9 28 29 30 28 29 0.04 -179.9654 59.8606 -120.1401 -59.8747 120.1246 -180.008 -0.0087 -179.079 -59.1284 60.9631 -59.1357 60.8149 -179.0936 58.1872 178.1378 -61.7708 59.1318 179.0818 -60.9601 -60.8103 59.1397 179.0978 -178.1329 -58.1829 61.7752 -180.0069 -60.7891 60.7746 -59.0314 60.1864 -178.2499 59.0148 178.2327 -60.2036 180.001 0.0012 0.0017 -179.9981 179.9972 -0.0051 -0.0035 179.9942 0.0003 179.9983 180.0001 -0.0019 0.0033 -179.9933 -179.9945 0.0089 179.9938 -0.0005 -0.0043 -179.9986 -119.1837 0.0329 119.2458 60.8143 -179.9691 -60.7563 -179.9958 -0.0012 0.0009 179.9955 120.7942 -121.1832 -0.1861 -59.2024 58.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645002 0.000000 4.107302 1.537700 0.000000 6.333674 1.544017 2.518989 0.000000 6.333973 1.544059 2.519276 2.517200 0.000000 6.427091 1.545602 2.583803 2.486459 2.486244 0.000000 3.661185 2.500300 1.372162 3.025420 3.024873 3.845985 0.000000 3.661178 2.499833 1.372479 3.558713 3.559268 2.820957 2.416001 0.000000 2.389115 3.782001 2.375917 4.319277 4.318693 4.958408 1.394901 2.789706 0.000000 2.389077 3.781674 2.376072 4.708184 4.708420 4.213364 2.789658 1.394901 2.415801 0.000000 1.363801 4.281202 2.743502 5.016330 5.016078 5.105546 2.416033 2.416025 1.394829 1.394767 0.000000 2.843078 4.990647 3.742373 5.302778 5.302210 6.307516 2.491670 4.282945 1.493333 3.790000 2.511625 0.000000 2.842755 4.990418 3.742802 5.951692 5.952367 5.057747 4.283009 2.491920 3.789988 1.493442 2.511470 5.022702 0.000000 7.409404 2.191647 3.483210 1.096429 2.787361 2.676290 4.053131 4.451647 5.383884 5.689911 6.079500 6.333349 6.867441 0.000000 6.267831 2.208343 2.816365 1.095342 2.768133 3.467750 2.794403 4.051747 4.060923 5.009812 5.013617 4.772404 6.377656 1.759890 0.000000 6.182466 2.192087 2.755334 1.096627 3.484281 2.784092 3.322702 3.503694 4.413407 4.551202 4.931054 5.441646 5.673064 1.770286 1.767505 0.000000 6.268531 2.208465 2.816916 2.768018 1.095397 3.467649 2.794108 4.052561 4.060640 5.010405 5.013741 4.772072 6.378667 3.129541 2.567301 3.778836 0.000000 7.409688 2.191749 3.483469 2.787601 1.096441 2.676009 4.052819 4.452072 5.383482 5.690085 6.079308 6.332977 6.867976 2.609200 3.130083 3.804173 1.759837 0.000000 6.182733 2.192101 2.755606 3.484220 1.096555 2.783935 3.321534 3.504572 4.412103 4.551466 4.930358 5.440328 5.674190 3.803990 3.778737 4.345101 1.767491 1.770222 0.000000 7.488793 2.189144 3.528359 2.713040 2.712492 1.097397 4.674083 3.911900 5.890519 5.306084 6.152425 7.165035 6.143036 2.437949 3.704276 3.134256 3.703800 2.437244 3.133683 0.000000 6.373438 2.204973 2.879032 2.745227 3.467640 1.096393 4.174495 2.796453 5.142036 4.103040 5.113244 6.536550 4.770632 3.003080 3.791956 2.592643 4.354001 3.697309 3.804000 1.757549 0.000000 6.373069 2.205039 2.878886 3.467848 2.745337 1.096401 4.173912 2.796425 5.141261 4.102643 5.112526 6.535831 4.770594 3.697735 4.354082 3.804012 3.792151 3.003231 2.592827 1.757592 1.783200 0.000000 4.535506 2.712445 2.153742 2.885979 2.885190 4.230002 1.085034 3.401530 2.149656 3.874678 3.396956 2.684776 5.368043 3.804623 2.304605 3.393204 2.303810 3.804184 3.391709 4.864019 4.680772 4.680253 0.000000 4.514881 2.742071 2.170243 3.847077 3.848122 2.426811 3.410877 1.082552 3.871707 2.128070 3.381981 5.365034 2.652309 4.560344 4.568258 3.727699 4.569428 4.561171 3.729580 3.498732 2.221694 2.222423 4.316185 0.000000 2.844980 5.652324 4.374014 5.780686 6.157961 6.918986 3.208986 4.784013 2.140725 4.143757 2.831914 1.095098 5.231682 6.833347 5.240418 5.734451 5.662086 7.166937 6.376089 7.796107 6.998301 7.222260 3.433376 5.842598 0.000000 3.923820 4.941229 3.954677 5.067017 5.065974 6.390170 2.586345 4.788765 2.153960 4.569590 3.425771 1.095742 5.913437 6.016249 4.352516 5.338202 4.351523 6.015503 5.336115 7.125327 6.718567 6.717709 2.311554 5.856667 1.761183 0.000000 2.844780 5.653364 4.374982 6.159445 5.781592 6.919714 3.209835 4.784672 2.140818 4.143907 2.831580 1.095111 5.231782 7.168286 5.663523 6.377943 5.241867 6.834402 5.734584 7.796866 7.223468 6.998303 3.434502 5.843358 1.790900 1.761245 0.000000 2.834561 5.650599 4.371185 6.400742 6.743898 5.757710 4.778251 3.207672 4.135822 2.136212 2.823358 5.222548 1.095045 7.348063 6.781220 5.961395 7.112708 7.659537 6.582020 6.833043 5.318611 5.610356 5.842476 3.403752 5.201100 6.166550 5.500371 0.000000 2.829690 5.654191 4.373729 6.745841 6.405672 5.762236 4.778964 3.210751 4.134383 2.136457 2.820706 5.220064 1.095150 7.662143 7.113677 6.582857 6.785784 7.353241 5.967430 6.837750 5.614345 5.323977 5.843300 3.408462 5.496812 6.164666 5.198604 1.784613 0.000000 3.924079 4.949242 3.962939 5.962826 5.962085 4.679641 4.795532 2.594419 4.574480 2.158925 3.429016 5.917409 1.095160 6.764078 6.558487 5.660456 6.558139 6.763297 5.659087 5.714721 4.299510 4.298166 5.860589 2.286294 6.178872 6.727901 6.178013 1.765805 1.765693 0.000000 0.969534 6.066260 4.551330 6.641084 6.641109 7.016784 3.822003 4.355421 2.434101 3.207232 1.940242 2.330511 3.807563 7.727098 6.415749 6.541550 6.416155 7.727167 6.541291 8.042172 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85955 0.94269 0.87531 1.04779 1.13537 1.31310 0.26261 0.31019 0.52760 1.17435 0.81393 0.72548 0.50716 0.86335 0.86029 0.85457 0.05993 0.00477 0.00134 1.17431 0.81383 0.75462 0.35281 0.90856 0.94036 0.78230 -0.14987 -0.39255 0.19782 1.17426 0.81423 0.72722 0.69201 0.91511 0.91031 0.88700 0.21537 0.21641 0.17049 1.17426 0.81423 0.72722 0.69203 0.91510 0.91024 0.88707 0.21534 0.21628 0.17062 1.17424 0.81420 0.72524 0.71337 0.91149 0.88233 0.92110 0.24909 0.15576 0.23079 1.17427 0.81389 0.74693 0.53976 0.92452 0.94542 0.79574 0.20957 0.26238 0.24651 1.17429 0.81384 0.74728 0.56847 0.92491 0.95065 0.78671 0.13343 0.29664 0.26092 1.17426 0.81389 0.74753 0.35428 0.93354 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.805480 0.000000 4.256660 1.548866 0.000000 6.490468 1.558684 2.538252 0.000000 6.490592 1.558681 2.538281 2.540955 0.000000 6.563014 1.550461 2.575245 2.516436 2.516441 0.000000 3.743610 2.570539 1.419863 3.094091 3.094254 3.899436 0.000000 3.696815 2.606179 1.417270 3.659737 3.659653 2.919241 2.421643 0.000000 2.478992 3.889020 2.482402 4.412255 4.412401 5.056519 1.412265 2.826297 0.000000 2.405160 3.916994 2.485019 4.838372 4.838353 4.331507 2.830540 1.415246 2.478174 0.000000 1.414390 4.391885 2.843326 5.117704 5.117774 5.203828 2.429675 2.425815 1.421313 1.415940 0.000000 2.939869 5.126280 3.877405 5.424836 5.425058 6.434643 2.559428 4.346235 1.519974 3.865349 2.552739 0.000000 2.803617 5.167936 3.877544 6.124248 6.124227 5.235345 4.345164 2.563139 3.858638 1.514721 2.539415 5.089496 0.000000 7.576188 2.203593 3.506688 1.106801 2.776814 2.741716 4.115619 4.583150 5.472886 5.844074 6.191325 6.440784 7.077936 0.000000 6.352053 2.217847 2.795550 1.104747 2.808655 3.498479 2.804770 4.085864 4.075892 5.067212 5.036523 4.823694 6.470167 1.787668 0.000000 6.374852 2.207389 2.797627 1.105413 3.513380 2.776846 3.425455 3.610100 4.552784 4.699750 5.069837 5.616597 5.858288 1.793367 1.785516 0.000000 6.352249 2.217849 2.795618 2.808621 1.104748 3.498484 2.805003 4.085834 4.076112 5.067253 5.036658 4.824003 6.470207 3.145422 2.624203 3.830708 0.000000 7.576296 2.203591 3.506709 2.776847 1.106801 2.741687 4.115761 4.583066 5.473020 5.844047 6.191385 6.440998 7.077897 2.552497 3.145528 3.793232 1.787661 0.000000 6.375017 2.207391 2.797643 3.513383 1.105413 2.776894 3.425655 3.609933 4.552969 4.699685 5.069910 5.616900 5.858228 3.793228 3.830717 4.377060 1.785516 1.793366 0.000000 7.632619 2.184231 3.524128 2.732551 2.732417 1.105645 4.734927 4.017704 5.990929 5.432012 6.255967 7.294297 6.331017 2.490996 3.748870 3.107653 3.748750 2.490813 3.107507 0.000000 6.483528 2.212661 2.858444 2.776060 3.501865 1.105777 4.208341 2.869203 5.222654 4.196250 5.191292 6.646238 4.929438 3.096357 3.808544 2.577820 4.383026 3.763565 3.807169 1.785572 0.000000 6.483395 2.212660 2.858328 3.501866 2.776207 1.105779 4.208323 2.868883 5.222594 4.195985 5.191133 6.646245 4.929139 3.763664 4.383029 3.807061 3.808678 3.096527 2.578028 1.785580 1.793083 0.000000 4.626960 2.764624 2.183446 2.938429 2.938677 4.278173 1.097259 3.423866 2.154680 3.927643 3.416216 2.737995 5.442154 3.838031 2.313134 3.484735 2.313489 3.838258 3.485040 4.918128 4.714503 4.714572 0.000000 4.555266 2.825721 2.180143 3.937060 3.936832 2.516273 3.422628 1.094838 3.920939 2.152175 3.407913 5.440794 2.741325 4.695468 4.603680 3.805978 4.603521 4.695248 3.805575 3.599100 2.289569 2.288997 4.343044 0.000000 2.953487 5.815576 4.537431 5.931066 6.303605 7.075566 3.299637 4.873802 2.195554 4.241083 2.898984 1.109563 5.313354 6.974008 5.312058 5.944608 5.738097 7.294911 6.571832 7.954213 7.139444 7.361123 3.508170 5.945891 0.000000 4.025031 5.060144 4.071124 5.174292 5.174282 6.503437 2.652367 4.850566 2.169232 4.646615 3.464134 1.102539 5.988283 6.099900 4.401773 5.499096 4.401801 6.099928 5.499013 7.240536 6.816100 6.816015 2.366175 5.929532 1.776104 0.000000 2.952813 5.816060 4.537747 6.303830 5.931981 7.076010 3.300026 4.873854 2.195592 4.240871 2.898643 1.109574 5.312999 7.295217 5.738260 6.571829 5.313121 6.974956 5.945626 7.954705 7.361454 7.139914 3.508771 5.945916 1.792194 1.776064 0.000000 2.774139 5.847749 4.525604 6.596483 6.929310 5.959553 4.850730 3.296622 4.205271 2.174028 2.855356 5.279613 1.105798 7.586576 6.887471 6.179978 7.217157 7.878961 6.778386 7.046424 5.508985 5.789868 5.924715 3.516457 5.270894 6.234406 5.563513 0.000000 2.769008 5.850351 4.527216 6.930877 6.599519 5.963416 4.850702 3.298753 4.203486 2.173972 2.852777 5.276709 1.105753 7.881065 7.217848 6.779516 6.889695 7.589934 6.183716 7.050434 5.793630 5.513549 5.924668 3.519991 5.560042 6.231949 5.267539 1.768079 0.000000 3.895119 5.127673 4.082156 6.141478 6.140039 4.866125 4.860077 2.666177 4.647705 2.170549 3.457076 5.994909 1.103400 6.992060 6.663053 5.837996 6.661738 6.990760 5.835377 5.915560 4.469279 4.467588 5.941538 2.381303 6.272317 6.814569 6.271111 1.793775 1.793899 0.000000 0.989145 6.247133 4.722493 6.817623 6.817575 7.173797 3.926348 4.412210 2.528449 3.245370 1.990333 2.430411 3.790061 7.907309 6.520816 6.758845 6.520828 7.907276 6.758703 8.207187 7.158636 7.158406 4.634542 5.357981 2.299036 3.528347 2.297739 3.717232 3.711860 4.877095 0.000000 1.2497526 0.5226074 0.4038198 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6204 LenP2D= 21009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.201735328351 -542.315087638620 -0.113352310269 -542.537618082687 -0.222530444067 -542.543742117794 -0.006124035107 -542.555616466334 -0.011874348540 -542.556120950545 -0.000504484211 -542.556133806825 -0.000012856280 -542.556139267590 -0.000005460765 -542.556126937269 0.000012330321 -542.556127139033 -0.000000201764 -542.556127264320 -0.000000125287 -542.556127419481 -0.000000155161 -542.556127427421 -0.000000007940 -542.556127427487 -0.000000000065 -542.556127427547 -0.000000000060 -542.556127427549 -0.000000000002 -542.556127428 16 5.406170423067e+02 -2.896699051381e+03 9.961376898808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42124200e-02 -6.43221223e-01 3.03598241e-04 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 8 6 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 1 1 1 1 0.030141480 0.022590000 -0.000022197 -0.010548246 -0.001046393 -0.000002809 -0.066861489 0.008447801 -0.000059720 -0.001157487 -0.001667501 0.003112983 -0.001137844 -0.001741345 -0.003069681 0.000614834 0.000185483 0.000022433 0.018173405 -0.009635385 -0.000001309 0.023566781 0.006659295 -0.000010662 -0.008690946 -0.021597282 0.000001454 0.007288432 0.022327570 -0.000029258 -0.020590887 -0.003874722 0.000081106 0.002868967 -0.003997532 -0.000012559 0.004663100 0.004516043 -0.000106901 -0.007053766 0.000721857 -0.000724494 0.003160986 -0.006012286 -0.000512646 0.002491634 0.002977055 0.004691247 0.003157333 -0.005980276 0.000521013 -0.007043896 0.000736694 0.000736778 0.002513148 0.002991776 -0.004731764 -0.005281082 -0.003469394 0.000000674 0.002895065 0.003607890 0.004575319 0.002900636 0.003588271 -0.004573116 -0.003241386 -0.004793401 -0.000007733 -0.004980584 0.003038568 -0.000007878 0.007976205 -0.004305215 0.005863958 -0.002502849 -0.002349961 -0.000007672 0.007973747 -0.004310052 -0.005845606 0.008019417 0.002019787 0.002817966 0.007995100 0.001972498 -0.002694530 -0.004934296 0.002960111 0.000005091 0.007624490 -0.014559954 -0.000009487 0.066861489 0.010308541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.571893794282 -542.571945806175 -0.000052011893 -542.571943593248 0.000002212927 -542.571946437077 -0.000002843829 -542.571901492359 0.000044944718 -542.571901830175 -0.000000337816 -542.571901755433 0.000000074742 -542.571901858282 -0.000000102849 -542.571901859876 -0.000000001594 -542.571901860095 -0.000000000219 -542.571901860107 -0.000000000012 -542.571901860113 -0.000000000005 -542.571901860 12 5.396650065848e+02 -2.865984667134e+03 9.813657205020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 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 -18.784161 -9.950290 -9.913274 -9.909676 -9.903538 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57.397599 57.385873 105.845572 5.396650065848D+02 PT1018.800S Fri Jun 9 08:01:22 2017 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 30 31 O C 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 H H H H -0.406403 0.134831 0.617811 -0.722408 -0.722383 -0.777603 -0.658994 -0.657138 0.288733 0.365285 -0.026493 -0.885244 -0.811101 0.209742 0.215419 0.225432 0.215355 0.209730 0.225469 0.225184 0.219706 0.219768 0.250276 0.271089 0.231587 0.255502 0.231516 0.235103 0.235106 0.216550 0.368574 0.00000 -9.90242 -9.89671 -9.89198 -9.88876 -9.87870 -9.87698 -9.87648 -9.87647 -0.96028 -0.77443 -0.73258 -0.70692 -0.66417 -0.62618 -0.61598 -0.60817 -0.59791 -0.54767 -0.52107 -0.48374 -0.47003 -0.43108 -0.41147 -0.38775 -0.38153 -0.37566 -0.37155 -0.36596 -0.36022 -0.35418 -0.34108 -0.33879 -0.32857 -0.31914 -0.31723 -0.31538 -0.31198 -0.29072 -0.28828 -0.27472 -0.26676 -0.26628 -0.20589 -0.17963 -0.02279 -0.01530 0.03249 0.07716 0.10193 0.10256 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85945 0.94728 0.89786 1.02002 1.12118 1.31336 0.27602 0.32265 0.53674 1.17439 0.81395 0.72450 0.52244 0.84876 0.86021 0.85168 0.06530 0.01031 0.00822 1.17440 0.81391 0.75176 0.41048 0.89657 0.91168 0.77134 -0.15961 -0.33899 0.20388 1.17429 0.81426 0.72611 0.69920 0.90945 0.90519 0.87959 0.20985 0.21643 0.16790 1.17429 0.81426 0.72611 0.69920 0.90945 0.90518 0.87961 0.20986 0.21640 0.16792 1.17426 0.81423 0.72388 0.71525 0.90795 0.87632 0.91759 0.23796 0.14989 0.23088 1.17435 0.81392 0.74683 0.57056 0.91077 0.93048 0.78210 0.18379 0.24754 0.26213 1.17436 0.81389 0.74599 0.60002 0.91298 0.93422 0.77457 0.12817 0.27960 0.27225 1.17432 0.81397 0.74578 0.38465 0.91695 0.88016 0.80546 -0.11982 -0.16461 0.24322 1.17435 0.81392 0.75264 0.38210 0.91930 0.89261 0.78248 -0.12632 -0.17726 0.22084 1.17442 0.81381 0.76339 0.42172 0.74038 0.96446 0.83297 0.04099 0.07850 0.20943 1.17419 0.81432 0.71903 0.74689 0.92228 0.89098 0.91797 0.27298 0.19809 0.21427 1.17419 0.81431 0.72334 0.72559 0.92544 0.87739 0.92911 0.20748 0.18122 0.24109 0.51118 0.28382 0.51355 0.27150 0.51075 0.26667 0.51355 0.27150 0.51118 0.28382 0.51075 0.26668 0.51156 0.27233 0.51169 0.27141 0.51170 0.27142 0.51823 0.25192 0.51914 0.22847 0.50733 0.26196 0.51041 0.24052 0.50734 0.26207 0.50703 0.25626 0.50704 0.25616 0.51225 0.27540 0.48523 0.14987 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 30 31 O C 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 H H H H -0.426853 0.120228 0.564575 -0.702273 -0.702265 -0.748214 -0.622468 -0.636051 0.319926 0.365332 -0.040082 -0.871013 -0.799162 0.205003 0.214946 0.222576 0.214948 0.205003 0.222575 0.216115 0.216893 0.216881 0.229855 0.252387 0.230711 0.249066 0.230594 0.236706 0.236804 0.212355 0.364902 0.00000 -2.88661462e-02 -6.46491863e-01 2.39644042e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0734 -1.6432 0.0001 1.6449 -76.1661 -73.6498 -83.4241 -6.5840 -0.0012 -0.0014 1.5805 4.0969 -5.6774 -6.5840 -0.0012 -0.0014 27.6245 -3.4702 -0.0117 18.7756 -24.6244 -0.0210 9.4195 2.2283 -0.0041 0.0029 -2469.4964 -1071.2930 -281.8575 -101.0284 -0.1210 -2.2695 0.0832 -0.0187 0.1273 -590.7122 -479.2704 -235.6410 0.0350 0.0074 -6.6571 0 -542.5719019 3.928E-9 1.25E-4 1.1750999,3.045928,-4.221028,-4.8950496,-0.0008675,-0.0010207 C01 [X(C12H18O1)] -0.0288661 -0.6464919 0.000024 @ 0.000397178 -0.000042577 -0.000001369 0.000160843 0.000040565 0.000001717 0.000293570 -0.000246683 0.000002220 0.000006348 -0.000026956 -0.000034320 0.000008097 -0.000027910 0.000032584 -0.000033962 0.000081019 -0.000000815 -0.000555695 -0.000044476 -0.000001934 -0.000383587 0.000200247 -0.000004475 0.000445556 0.000129488 -0.000001275 0.000212994 -0.000148719 0.000000011 -0.000526677 -0.000004594 0.000005168 -0.000051203 -0.000017684 -0.000001632 0.000012580 -0.000036085 0.000003352 0.000039812 0.000009265 -0.000013866 0.000005104 -0.000045402 0.000022299 0.000006166 0.000006143 0.000019814 0.000007826 -0.000045802 -0.000021782 0.000039660 0.000009551 0.000014095 0.000006100 0.000006314 -0.000019887 0.000030094 0.000009374 -0.000000206 -0.000030263 0.000028961 0.000013402 -0.000035152 0.000027843 -0.000013808 0.000001730 0.000056248 0.000000015 0.000057450 -0.000051357 0.000001712 -0.000023232 -0.000008588 -0.000010720 0.000034688 -0.000003099 0.000001566 -0.000024560 -0.000007853 0.000011115 -0.000025643 0.000023804 0.000005023 -0.000027676 0.000027307 -0.000009195 0.000035072 0.000021884 0.000000482 -0.000083220 0.000079771 0.000000712 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000070150 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6766.inp" -scrdir="/scratch/" chk=000070150-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 000070150 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 16 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000558 0.000125 0.006257 0.001438 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.274543e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.3820331720 166 384 166 49 49 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 31 31 31 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 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.805479 0.000000 4.256661 1.548865 0.000000 6.490468 1.558684 2.538252 0.000000 6.490592 1.558682 2.538281 2.540956 0.000000 6.563015 1.550461 2.575245 2.516436 2.516441 0.000000 3.743611 2.570539 1.419863 3.094092 3.094254 3.899436 0.000000 3.696816 2.606179 1.417269 3.659737 3.659652 2.919241 2.421643 0.000000 2.478992 3.889020 2.482402 4.412255 4.412402 5.056519 1.412265 2.826297 0.000000 2.405160 3.916994 2.485019 4.838372 4.838354 4.331507 2.830540 1.415246 2.478174 0.000000 1.414390 4.391884 2.843326 5.117704 5.117774 5.203828 2.429675 2.425815 1.421312 1.415940 0.000000 2.939869 5.126280 3.877404 5.424835 5.425058 6.434643 2.559428 4.346234 1.519973 3.865348 2.552739 0.000000 2.803618 5.167936 3.877545 6.124248 6.124228 5.235345 4.345164 2.563139 3.858638 1.514722 2.539416 5.089496 0.000000 7.576189 2.203594 3.506688 1.106801 2.776815 2.741716 4.115620 4.583150 5.472887 5.844075 6.191326 6.440784 7.077937 0.000000 6.352054 2.217847 2.795550 1.104746 2.808656 3.498479 2.804771 4.085864 4.075893 5.067212 5.036523 4.823694 6.470168 1.787668 0.000000 6.374852 2.207390 2.797627 1.105413 3.513381 2.776846 3.425455 3.610100 4.552784 4.699750 5.069837 5.616596 5.858288 1.793367 1.785516 0.000000 6.352249 2.217849 2.795618 2.808622 1.104748 3.498484 2.805003 4.085833 4.076112 5.067252 5.036658 4.824002 6.470207 3.145423 2.624203 3.830709 0.000000 7.576296 2.203591 3.506709 2.776848 1.106800 2.741688 4.115761 4.583066 5.473020 5.844047 6.191384 6.440998 7.077897 2.552497 3.145528 3.793233 1.787661 0.000000 6.375018 2.207391 2.797643 3.513384 1.105412 2.776894 3.425655 3.609933 4.552970 4.699686 5.069910 5.616900 5.858229 3.793228 3.830717 4.377060 1.785516 1.793365 0.000000 7.632620 2.184231 3.524128 2.732551 2.732417 1.105645 4.734927 4.017704 5.990929 5.432012 6.255967 7.294296 6.331018 2.490995 3.748870 3.107653 3.748750 2.490813 3.107507 0.000000 6.483529 2.212661 2.858444 2.776061 3.501865 1.105777 4.208341 2.869203 5.222655 4.196250 5.191292 6.646238 4.929438 3.096357 3.808544 2.577821 4.383026 3.763565 3.807169 1.785572 0.000000 6.483396 2.212660 2.858328 3.501867 2.776207 1.105779 4.208324 2.868883 5.222595 4.195986 5.191133 6.646244 4.929140 3.763664 4.383029 3.807062 3.808678 3.096528 2.578029 1.785580 1.793083 0.000000 4.626961 2.764624 2.183446 2.938428 2.938677 4.278173 1.097259 3.423866 2.154681 3.927643 3.416216 2.737995 5.442155 3.838031 2.313134 3.484735 2.313489 3.838257 3.485040 4.918127 4.714503 4.714572 0.000000 4.555266 2.825721 2.180143 3.937060 3.936833 2.516274 3.422629 1.094838 3.920939 2.152175 3.407913 5.440793 2.741325 4.695469 4.603680 3.805979 4.603521 4.695249 3.805576 3.599100 2.289569 2.288998 4.343044 0.000000 2.953487 5.815575 4.537430 5.931065 6.303604 7.075566 3.299637 4.873801 2.195553 4.241083 2.898984 1.109562 5.313354 6.974008 5.312058 5.944607 5.738096 7.294911 6.571831 7.954213 7.139444 7.361123 3.508170 5.945891 0.000000 4.025030 5.060144 4.071124 5.174291 5.174282 6.503436 2.652367 4.850565 2.169232 4.646614 3.464134 1.102538 5.988283 6.099900 4.401773 5.499095 4.401801 6.099927 5.499013 7.240535 6.816100 6.816015 2.366175 5.929532 1.776104 0.000000 2.952813 5.816060 4.537747 6.303830 5.931981 7.076010 3.300026 4.873854 2.195592 4.240871 2.898643 1.109575 5.312999 7.295218 5.738260 6.571829 5.313121 6.974955 5.945626 7.954705 7.361455 7.139914 3.508771 5.945917 1.792194 1.776064 0.000000 2.774139 5.847749 4.525603 6.596483 6.929310 5.959553 4.850730 3.296622 4.205270 2.174028 2.855357 5.279612 1.105797 7.586576 6.887471 6.179978 7.217157 7.878961 6.778386 7.046424 5.508985 5.789868 5.924715 3.516456 5.270894 6.234405 5.563513 0.000000 2.769009 5.850350 4.527216 6.930877 6.599518 5.963416 4.850702 3.298753 4.203485 2.173972 2.852777 5.276709 1.105753 7.881065 7.217848 6.779516 6.889695 7.589934 6.183716 7.050434 5.793630 5.513549 5.924668 3.519990 5.560042 6.231949 5.267539 1.768078 0.000000 3.895120 5.127672 4.082156 6.141478 6.140038 4.866124 4.860077 2.666177 4.647704 2.170549 3.457076 5.994909 1.103401 6.992060 6.663053 5.837995 6.661737 6.990760 5.835377 5.915559 4.469278 4.467588 5.941538 2.381301 6.272316 6.814569 6.271111 1.793775 1.793898 0.000000 0.989145 6.247133 4.722493 6.817623 6.817575 7.173797 3.926348 4.412210 2.528449 3.245370 1.990333 2.430411 3.790061 7.907309 6.520817 6.758845 6.520828 7.907276 6.758704 8.207187 7.158637 7.158406 4.634542 5.357981 2.299036 3.528346 2.297739 3.717232 3.711861 4.877095 0.000000 C12H18O 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 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,10,3,11,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2497526 0.5226074 0.4038198 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= 6555 NPrTT= 32712 LenC2= 6204 LenP2D= 21009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.245509037560 -542.347326875294 -0.101817837734 -542.553137758585 -0.205810883291 -542.558717872196 -0.005580113610 -542.571271997206 -0.012554125010 -542.571915274754 -0.000643277549 -542.571938878946 -0.000023604192 -542.571945323068 -0.000006444122 -542.571901402341 0.000043920727 -542.571901497660 -0.000000095319 -542.571901685865 -0.000000188205 -542.571901814174 -0.000000128309 -542.571901822002 -0.000000007828 -542.571901822180 -0.000000000178 -542.571901822275 -0.000000000095 -542.571901822281 -0.000000000006 -542.571901822290 -0.000000000009 -542.571901822 17 5.396650068693e+02 -2.865984658324e+03 9.813657164608e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.69D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 7.86D+01 2.06D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.61D-01 4.30D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.68D-05 6.57D-04. 43 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 3.39D-09 7.68D-06. 6 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.26D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.87D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.756 -0.465 143.521 0.003 0.005 88.580 292.766 2.510 261.124 0.007 0.010 139.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1549.100S Fri Jun 9 08:08:35 2017 -18.78416 -9.95029 -9.91327 -9.90968 -9.90354 -9.90242 -9.89671 -9.89198 -9.88876 -9.87870 -9.87698 -9.87648 -9.87647 -0.96028 -0.77443 -0.73258 -0.70692 -0.66417 -0.62618 -0.61598 -0.60817 -0.59791 -0.54767 -0.52107 -0.48374 -0.47003 -0.43108 -0.41147 -0.38775 -0.38153 -0.37566 -0.37155 -0.36596 -0.36022 -0.35418 -0.34108 -0.33879 -0.32857 -0.31914 -0.31723 -0.31538 -0.31198 -0.29072 -0.28828 -0.27472 -0.26676 -0.26628 -0.20589 -0.17963 -0.02279 -0.01530 0.03249 0.07716 0.10193 0.10256 0.10563 0.11313 0.12174 0.12605 0.12625 0.13556 0.14665 0.15370 0.16072 0.16560 0.16732 0.17173 0.17260 0.17628 0.18433 0.18709 0.19767 0.20073 0.21783 0.22415 0.24075 0.24524 0.24895 0.25414 0.26074 0.26571 0.27262 0.28677 0.29288 0.29539 0.31052 0.31674 0.32478 0.33088 0.33893 0.35703 0.36003 0.37397 0.39216 0.39434 0.39462 0.40306 0.40837 0.42168 0.42177 0.45354 0.45470 0.46202 0.46898 0.47301 0.47610 0.51107 0.51979 0.54204 0.54923 0.58636 0.60295 0.60982 0.64894 0.66552 0.66716 0.69727 0.73924 0.74727 0.78944 0.83861 0.84673 0.87600 0.89588 0.91581 0.95802 0.95887 0.97491 0.98261 1.02619 1.04265 1.05086 1.06502 1.08098 1.09415 1.10388 1.10812 1.11504 1.14072 1.14682 1.16410 1.17456 1.17775 1.20359 1.22724 1.26690 1.27129 1.29020 1.32032 1.33338 1.42536 1.49428 1.72991 22.32808 22.55615 22.58955 22.61372 22.63813 22.64130 22.64421 22.65788 22.69537 22.72596 22.75501 22.83099 41.52893 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 30 31 O C 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 H H H H -0.426853 0.120228 0.564577 -0.702273 -0.702265 -0.748212 -0.622467 -0.636054 0.319928 0.365330 -0.040082 -0.871013 -0.799162 0.205003 0.214946 0.222576 0.214948 0.205003 0.222575 0.216114 0.216893 0.216880 0.229855 0.252387 0.230711 0.249066 0.230594 0.236706 0.236804 0.212354 0.364902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.061951 0.120228 0.564577 -0.059748 -0.059739 -0.098325 -0.392612 -0.383667 0.319928 0.365330 -0.040082 -0.160641 -0.113298 0.00000 -2.94128444e-02 -6.46467336e-01 -1.36844682e-04 1.69755635e+02 -4.64651594e-01 1.43521190e+02 2.75351830e-03 5.13098781e-03 8.85803984e+01 -12.0032 -3.0419 -2.8203 -0.0007 -0.0006 -0.0004 34.4403 85.5617 93.8689 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 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|A|A|A|A|A|A 34.3309 85.5574 93.8476 135.4982 145.9148 171.4412 199.0239 224.1515 246.6216 254.9593 262.1971 287.9096 300.7350 305.8881 318.7372 319.6374 353.5749 405.4050 430.5843 478.4340 500.9988 525.7658 549.6445 566.0586 626.1889 711.9794 740.2004 805.0301 881.8018 896.5303 917.6510 921.6737 930.3924 936.0175 938.9200 990.2134 1019.7970 1021.9235 1024.5661 1042.6800 1047.1135 1117.9753 1170.7696 1206.6078 1208.2759 1220.5214 1251.4479 1281.0390 1325.9346 1371.6299 1372.6783 1381.5368 1397.5421 1399.1738 1401.8175 1417.9358 1442.5581 1456.3913 1457.4318 1463.7490 1468.4751 1477.1678 1477.5277 1480.7337 1484.2534 1495.5119 1500.0136 1611.5996 1621.5008 2948.8083 2968.8831 2970.1426 2976.0438 2980.4411 3015.5666 3057.7550 3062.9434 3064.8544 3068.8137 3074.1019 3076.3395 3078.3771 3084.1320 3088.8511 3114.6946 3144.4552 3580.5791 2.8968 1.5287 1.6323 2.8071 1.0627 2.9918 1.0826 2.4842 1.1005 2.3975 3.2284 2.6774 3.8271 1.1487 1.0978 2.9734 2.4674 2.6883 3.4344 3.7267 3.1510 3.9552 3.1880 3.6600 3.6208 4.7908 3.2108 3.1841 1.5069 1.3784 1.6709 2.6621 2.3226 2.3357 1.2010 1.5686 1.4858 1.4712 1.3842 1.5129 1.5253 1.9937 1.8542 3.0261 2.6720 2.5933 2.0319 1.3675 4.7516 1.2253 1.1885 3.6492 1.3326 1.3238 1.2530 3.0103 1.7019 1.0458 1.0511 1.0485 1.0515 1.0441 1.0618 1.1747 1.0517 1.1977 1.3518 6.3334 6.4891 1.0401 1.0348 1.0348 1.0358 1.0364 1.0979 1.0968 1.0999 1.0999 1.1008 1.0984 1.0994 1.0993 1.0941 1.1001 1.0904 1.0901 1.0653 0.0020 0.0066 0.0085 0.0304 0.0133 0.0518 0.0253 0.0735 0.0394 0.0918 0.1308 0.1308 0.2039 0.0633 0.0657 0.1790 0.1817 0.2603 0.3752 0.5026 0.4660 0.6442 0.5675 0.6910 0.8365 1.4309 1.0365 1.2158 0.6903 0.6528 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