Gaussian 09 GINC-KIMIK2132 CBGUSER 000041447 EM64L-G09RevD.01 9-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1476.inp" -scrdir="/scratch/" chk=000041447.chk nprocshared=8 mem=31GB #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 000041447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 3 5 3 4 7 10 5 11 6 8 12 6 13 14 15 9 16 17 9 18 19 20 21 1.4316 1.4314 1.5037 1.551 1.5236 1.095 1.4863 1.0767 1.54 1.5389 1.0963 1.4939 1.0761 1.0961 1.0941 1.5212 1.0942 1.0967 1.5234 1.097 1.0944 1.0962 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 1 1 2 2 5 2 2 2 6 6 8 1 1 3 3 6 4 4 4 5 5 14 2 2 2 9 9 16 4 4 4 9 9 18 7 7 7 8 8 20 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 2 11 5 11 11 6 8 12 8 12 12 6 13 6 13 13 5 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 104.7847 112.8928 110.2644 104.5305 112.297 111.7683 115.5534 119.2712 109.0877 118.4746 121.7413 106.5698 105.8276 111.6097 113.9738 110.1352 108.6792 114.9254 120.4795 109.5382 121.6602 117.8545 105.0907 110.1884 112.3475 109.6005 111.8317 107.7738 103.8196 113.2274 109.8862 111.9146 109.6523 108.2701 106.3936 108.8927 113.6979 109.1009 111.6428 107.0386 104.0704 110.4259 112.2546 110.0734 112.1663 107.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 2 2 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 3 3 3 13 13 13 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 1 5 11 1 5 11 1 5 11 6 8 12 6 8 12 6 8 12 9 16 17 9 16 17 9 16 17 6 13 6 13 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 -76.2768 -12.6083 132.5758 170.5745 -125.7571 19.427 44.7696 108.4381 -106.3778 21.1904 -100.4764 141.4663 140.1392 18.4724 -99.5849 -98.5049 139.8283 21.771 77.6601 -43.9288 -165.1283 -35.6436 -157.2325 81.568 -157.3481 81.063 -40.1366 -0.9763 142.2772 -144.8093 -1.5558 -21.8141 96.1768 -143.6368 94.5285 -147.4806 -27.2942 -143.0352 -25.0442 95.1421 5.5856 -111.8794 128.8828 -111.1883 131.3466 12.1088 125.5804 8.1154 -111.1224 77.9912 -40.3967 -159.8509 14.2509 -104.137 136.4088 -130.5814 111.0307 -8.4236 39.2908 -78.8032 160.8132 161.7522 43.6582 -76.7254 -78.0837 163.8224 43.4388 -27.585 90.7514 -149.1662 89.7417 -151.9219 -31.8395 -152.158 -33.8216 86.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3044 LenP2D= 11455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00454 0.01028 0.01771 0.01994 0.02223 0.02455 0.03371 0.03946 0.04154 0.04543 0.04775 0.04846 0.05022 0.05325 0.05379 0.05690 0.05887 0.06093 0.06921 0.06967 0.06994 0.07312 0.07389 0.08009 0.09149 0.09696 0.11147 0.13131 0.13786 0.15565 0.17114 0.19243 0.19290 0.21891 0.23168 0.26004 0.26762 0.27565 0.28429 0.29307 0.30336 0.30845 0.31500 0.33552 0.34041 0.34068 0.34133 0.34156 0.34251 0.34298 0.34339 0.34404 0.34471 0.35178 0.36429 0.38198 RFO step: Lambda=-1.01442078D-06. 1 2 3 0.00129465 0.00000132 0.00000000 0.00000819 0.00000811 0.00000811 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.87405 2.87244 2.87886 2.99065 2.95945 2.08824 2.82949 2.07195 2.96775 2.93448 2.08396 2.87384 2.07148 2.08761 2.09562 2.93665 2.09042 2.09008 2.92929 2.09347 2.08973 2.09275 2.08768 1.83820 1.98644 1.90740 1.85234 1.94116 1.93576 1.96185 1.99347 1.92232 2.11250 2.15234 1.86073 1.82591 1.93641 1.97565 1.91003 1.95173 1.97261 1.99006 1.91016 2.15088 2.11832 1.85106 1.95126 1.93681 1.94712 1.90179 1.87612 1.84240 1.96103 1.91523 1.96259 1.91466 1.86818 1.81096 1.92238 1.96524 1.91296 1.97577 1.87632 1.80540 1.92339 1.96828 1.91962 1.97342 1.87387 -0.99104 0.15009 2.84887 -3.01277 -1.87163 0.82715 1.09583 2.23696 -1.34744 -0.25639 -2.35379 1.82196 1.85548 -0.24192 -2.34935 -2.32071 1.86508 -0.24236 1.81486 -0.33012 -2.40632 -0.19856 -2.34353 1.86345 -2.30904 1.82917 -0.24704 0.01872 2.68985 -2.66798 0.00315 0.26907 2.39493 -1.79385 2.26710 -1.89022 0.20419 -1.82638 0.29948 2.39389 0.59245 -1.45385 2.73524 -1.42639 2.81050 0.71641 2.68968 0.64338 -1.45071 0.95957 -1.16894 3.04558 -0.18125 -2.30976 1.90476 -2.86271 1.29196 -0.77671 0.56482 -1.48668 2.70281 2.70880 0.65730 -1.43639 -1.49757 2.73412 0.64042 -0.72037 1.33376 -2.85494 1.33248 -2.89657 -0.80208 -2.85620 -0.80207 1.29242 0.00028 0.00034 -0.00013 -0.00015 -0.00004 -0.00002 0.00000 -0.00011 -0.00021 -0.00010 -0.00008 -0.00021 -0.00011 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00013 0.00004 -0.00010 0.00001 -0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00000 -0.00005 0.00009 -0.00004 0.00001 0.00003 -0.00001 -0.00009 0.00005 0.00001 -0.00008 0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00005 0.00002 -0.00006 0.00002 0.00000 -0.00006 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00122 0.00119 0.00000 -0.00037 -0.00008 -0.00005 -0.00014 -0.00011 -0.00050 -0.00036 0.00004 0.00003 -0.00012 -0.00009 0.00010 0.00027 -0.00006 0.00001 -0.00031 0.00010 -0.00012 0.00005 -0.00017 0.00006 -0.00027 0.00009 0.00021 -0.00015 0.00006 -0.00029 -0.00033 -0.00018 0.00045 -0.00014 0.00012 -0.00009 -0.00007 -0.00017 0.00059 -0.00039 -0.00053 -0.00027 0.00006 0.00003 0.00027 -0.00002 -0.00011 0.00046 -0.00060 0.00012 0.00015 -0.00025 -0.00044 0.00048 -0.00056 0.00088 -0.00006 0.00024 -0.00045 0.00010 0.00033 -0.00038 0.00015 0.00001 0.00047 -0.00026 0.00006 -0.00039 0.00013 0.00005 0.00022 0.00044 -0.00010 0.00007 0.00029 -0.00005 0.00012 0.00034 -0.00001 0.00018 0.00074 -0.00019 0.00000 0.00056 -0.00007 0.00012 0.00068 0.00030 0.00142 0.00144 0.00024 0.00136 0.00139 0.00026 0.00138 0.00141 -0.00040 0.00040 -0.00081 -0.00001 -0.00025 -0.00106 -0.00063 -0.00038 -0.00120 -0.00077 -0.00056 -0.00138 -0.00094 -0.00012 -0.00042 -0.00037 -0.00012 -0.00042 -0.00036 -0.00048 -0.00078 -0.00072 0.00063 0.00113 0.00123 0.00041 0.00091 0.00101 -0.00030 0.00020 0.00031 -0.00039 -0.00067 -0.00100 -0.00143 -0.00172 -0.00204 -0.00127 -0.00155 -0.00188 0.00025 0.00084 0.00078 0.00001 0.00059 0.00053 0.00018 0.00076 0.00070 0.00038 0.00045 -0.00039 -0.00030 0.00004 -0.00001 0.00008 -0.00020 -0.00033 0.00018 -0.00027 -0.00049 -0.00018 0.00014 -0.00015 -0.00022 0.00004 -0.00016 -0.00013 0.00004 -0.00014 -0.00008 -0.00005 0.00002 -0.00020 0.00026 -0.00006 -0.00002 -0.00001 0.00006 -0.00033 -0.00021 0.00028 -0.00003 -0.00007 0.00022 -0.00004 -0.00007 -0.00007 0.00003 -0.00044 0.00011 0.00007 -0.00010 0.00016 -0.00003 -0.00020 0.00032 -0.00024 0.00051 -0.00032 0.00041 0.00042 -0.00005 -0.00007 -0.00054 -0.00019 0.00006 0.00041 0.00010 -0.00032 -0.00007 -0.00016 0.00054 -0.00058 0.00010 -0.00016 0.00025 -0.00016 0.00098 0.00103 0.00110 0.00114 0.00119 0.00126 0.00110 0.00115 0.00122 -0.00094 -0.00094 -0.00109 -0.00120 -0.00119 -0.00134 -0.00125 -0.00125 -0.00140 0.00196 0.00152 0.00153 0.00208 0.00164 0.00164 0.00214 0.00170 0.00171 -0.00073 -0.00040 -0.00090 -0.00057 0.00051 0.00008 -0.00025 0.00070 0.00026 -0.00006 0.00064 0.00020 -0.00012 -0.00018 -0.00002 -0.00017 -0.00020 -0.00004 -0.00019 -0.00007 0.00008 -0.00007 0.00010 0.00051 0.00072 0.00011 0.00052 0.00074 -0.00013 0.00028 0.00050 -0.00211 -0.00195 -0.00140 -0.00136 -0.00119 -0.00065 -0.00200 -0.00184 -0.00129 0.00150 0.00105 0.00089 0.00185 0.00140 0.00124 0.00138 0.00093 0.00077 0.00160 0.00164 -0.00039 -0.00065 -0.00004 -0.00006 -0.00006 -0.00031 -0.00083 -0.00019 -0.00023 -0.00047 -0.00030 0.00004 -0.00005 0.00005 -0.00002 -0.00015 -0.00045 0.00014 -0.00026 -0.00003 -0.00022 0.00008 -0.00050 0.00035 0.00018 -0.00018 0.00005 -0.00022 -0.00066 -0.00039 0.00073 -0.00017 0.00006 0.00014 -0.00012 -0.00026 0.00053 -0.00036 -0.00098 -0.00017 0.00013 -0.00008 0.00043 -0.00005 -0.00031 0.00078 -0.00085 0.00063 -0.00017 0.00021 -0.00003 0.00042 -0.00065 0.00033 -0.00024 0.00032 -0.00004 0.00019 0.00000 -0.00045 -0.00001 0.00057 -0.00010 -0.00017 -0.00011 -0.00014 -0.00003 0.00103 0.00125 0.00155 0.00102 0.00124 0.00154 0.00104 0.00126 0.00156 -0.00095 -0.00075 -0.00035 -0.00139 -0.00119 -0.00079 -0.00132 -0.00113 -0.00072 0.00226 0.00294 0.00298 0.00231 0.00299 0.00303 0.00239 0.00308 0.00311 -0.00114 -0.00001 -0.00171 -0.00058 0.00026 -0.00100 -0.00089 0.00033 -0.00092 -0.00081 0.00008 -0.00117 -0.00106 -0.00029 -0.00045 -0.00053 -0.00032 -0.00047 -0.00056 -0.00054 -0.00070 -0.00078 0.00072 0.00163 0.00195 0.00052 0.00143 0.00175 -0.00043 0.00048 0.00080 -0.00250 -0.00262 -0.00240 -0.00278 -0.00291 -0.00268 -0.00327 -0.00340 -0.00317 0.00174 0.00188 0.00166 0.00186 0.00199 0.00177 0.00155 0.00169 0.00147 2.87565 2.87408 2.87847 2.99000 2.95942 2.08817 2.82942 2.07164 2.96692 2.93429 2.08373 2.87337 2.07118 2.08766 2.09557 2.93670 2.09039 2.08992 2.92884 2.09361 2.08947 2.09272 2.08746 1.83828 1.98595 1.90775 1.85252 1.94098 1.93581 1.96163 1.99280 1.92193 2.11323 2.15217 1.86079 1.82606 1.93628 1.97539 1.91056 1.95137 1.97164 1.98989 1.91029 2.15079 2.11875 1.85102 1.95095 1.93759 1.94627 1.90242 1.87595 1.84260 1.96101 1.91565 1.96194 1.91499 1.86794 1.81128 1.92234 1.96543 1.91296 1.97532 1.87632 1.80596 1.92329 1.96811 1.91951 1.97327 1.87384 -0.99001 0.15134 2.85042 -3.01175 -1.87039 0.82868 1.09687 2.23823 -1.34588 -0.25734 -2.35454 1.82162 1.85409 -0.24311 -2.35014 -2.32203 1.86395 -0.24308 1.81712 -0.32718 -2.40334 -0.19624 -2.34054 1.86648 -2.30664 1.83225 -0.24392 0.01758 2.68984 -2.66970 0.00257 0.26933 2.39394 -1.79473 2.26744 -1.89114 0.20337 -1.82630 0.29831 2.39283 0.59215 -1.45429 2.73471 -1.42671 2.81003 0.71585 2.68913 0.64269 -1.45149 0.96030 -1.16730 3.04753 -0.18073 -2.30833 1.90651 -2.86314 1.29244 -0.77591 0.56232 -1.48931 2.70041 2.70602 0.65439 -1.43907 -1.50084 2.73072 0.63725 -0.71863 1.33563 -2.85328 1.33434 -2.89458 -0.80031 -2.85465 -0.80039 1.29388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000058 0.005108 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258809e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 3 5 3 4 7 10 5 11 6 8 12 6 13 14 15 9 16 17 9 18 19 20 21 1.5209 1.52 1.5234 1.5826 1.5661 1.105 1.4973 1.0964 1.5705 1.5529 1.1028 1.5208 1.0962 1.1047 1.109 1.554 1.1062 1.106 1.5501 1.1078 1.1058 1.1074 1.1048 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 3 4 4 7 1 1 2 2 5 2 2 2 6 6 8 1 1 3 3 6 4 4 4 5 5 14 2 2 2 9 9 16 4 4 4 9 9 18 7 7 7 8 8 20 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 2 11 5 11 11 6 8 12 8 12 12 6 13 6 13 13 5 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 105.321 113.8148 109.2857 106.1312 111.2204 110.9109 112.4058 114.2173 110.1409 121.0371 123.32 106.6121 104.617 110.9479 113.1965 109.4365 111.8257 113.0224 114.0221 109.444 123.2361 121.371 106.0582 111.7988 110.971 111.5618 108.9645 107.4936 105.5615 112.359 109.7345 112.4481 109.7019 107.0387 103.7602 110.1444 112.5998 109.6047 113.2034 107.5055 103.4416 110.2019 112.7739 109.9862 113.0685 107.365 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 2 2 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 3 3 3 13 13 13 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 1 5 11 1 5 11 1 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0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483477 0.000000 1.431550 1.503731 0.000000 3.055052 1.550970 2.420131 0.000000 1.431385 2.435579 1.486298 2.408634 0.000000 2.466394 2.477816 2.434358 1.540037 1.493933 0.000000 3.818424 1.523639 2.522941 2.431620 3.593930 3.650329 0.000000 4.243693 2.464897 3.260706 1.538907 3.301872 2.581836 2.400319 0.000000 4.375368 2.396403 3.055648 2.452000 3.633769 3.512072 1.521188 1.523399 0.000000 2.663077 1.095028 2.144976 2.212088 3.090813 3.071594 2.181295 3.347342 3.353662 0.000000 2.171645 2.228113 1.076743 3.299586 2.247734 3.382685 2.677928 3.800264 3.175112 2.870873 0.000000 3.713140 2.204497 3.307515 1.096307 3.291184 2.176232 3.029254 2.156569 3.219170 2.401065 4.241661 0.000000 2.183912 3.373971 2.246353 3.271938 1.076108 2.211811 4.313793 3.842350 4.091342 4.116963 2.617704 4.208768 0.000000 2.604851 3.028188 3.049313 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0.45294 0.85288 -1.07996 -0.07039 -0.46573 0.46212 0.02916 0.28576 -0.47059 -0.09232 0.89062 0.66395 0.54637 -0.27011 0.54390 1.29341 0.08024 0.76655 1.87316 -1.06187 -0.33907 -0.49865 -0.56063 -0.50013 0.39725 -0.40135 0.31747 -1.48481 1.84736 -0.48083 -0.62324 -0.65063 -0.40092 0.29688 -0.05743 1.11047 0.49329 -0.40453 0.38030 -1.36298 -0.66696 -0.26428 -0.32470 0.12541 -0.71161 -0.12267 1.45368 -1.00187 -2.50632 -1.23808 -0.95227 -0.67095 -0.58142 -0.26107 0.24953 -0.03851 0.06323 0.05357 -0.02514 0.08431 0.00950 -0.09729 -0.01123 0.02134 -0.00007 0.00000 -0.00003 -0.00003 -0.00013 -0.00023 0.00006 -0.00034 -0.00020 0.00211 0.03631 -0.04788 -0.04086 0.05065 0.03792 -0.09424 0.06221 0.03144 -0.06326 -0.02965 -0.11585 0.00321 -0.07146 0.03269 -0.08574 0.08736 0.01069 0.08388 0.04031 -0.00162 -0.05903 0.16434 -0.05681 0.00115 0.01507 0.02565 0.03442 -0.03268 -0.01283 -0.01556 -0.00277 0.03774 0.02775 0.02601 0.01485 0.02390 0.05627 0.03349 -0.04014 0.05677 0.04149 0.00328 0.08135 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-0.22046 -0.27489 0.82105 0.60249 0.06280 -0.42344 -0.30488 -0.21009 -0.68254 0.12958 0.23350 -1.07639 -0.16260 0.36155 0.31844 0.41371 0.61834 -0.83206 0.17490 0.96598 0.14699 -0.51823 0.81221 1.71245 1.63103 0.32641 -0.38203 -0.29675 -0.95606 -0.35892 -0.85257 -0.73871 -1.31403 0.69777 -0.23739 -0.11100 1.15752 -1.56578 0.71093 0.13613 -0.46654 2.12177 -0.44126 -0.66047 0.73489 0.52979 0.08338 -0.44161 -0.00203 0.11253 0.00543 -0.12029 -0.02332 -0.04383 0.07765 0.02358 -0.03719 -0.00003 -0.00009 -0.00020 -0.00003 -0.00008 -0.00021 0.00001 -0.00028 -0.00021 0.00115 0.03217 -0.04853 -0.04703 0.05405 0.02909 -0.08808 0.05731 0.02581 -0.02689 0.12421 -0.00530 -0.03055 0.06944 -0.03406 0.14198 0.03358 0.04066 -0.00853 0.04420 -0.02570 0.17812 -0.04248 0.04096 0.00999 -0.00118 -0.03594 -0.04655 0.00751 -0.04253 0.00131 -0.00996 -0.04274 0.00188 -0.00120 -0.02788 0.00843 -0.03167 0.09290 -0.03694 -0.02326 0.02883 -0.02564 -0.01477 -0.00758 -0.01701 0.01155 -0.01863 0.01216 -0.00544 -0.09738 -0.04111 -0.01147 0.03958 0.03118 0.03933 0.01639 0.07444 0.04895 0.02858 0.05497 -0.09967 -0.00609 -0.14388 -0.04745 0.02325 0.02368 -0.00978 0.05656 0.04036 -0.02026 0.13391 -0.15108 -0.12101 0.11290 0.12869 0.14749 0.05380 0.21231 0.01666 0.05163 -0.35372 0.26966 0.11344 0.38083 -0.49149 -0.38694 0.38283 0.14973 0.80180 -0.05466 0.04818 0.67112 -0.49454 -0.06967 0.03177 0.01672 -0.01243 0.00641 0.00930 -0.00332 0.00106 0.00421 -0.00048 0.00319 0.00049 0.00040 0.00187 0.00073 0.00076 0.00011 0.00015 0.00316 0.00001 -0.01568 0.00179 -0.00623 -0.00174 0.00887 0.00204 -0.02268 0.02673 0.00007 -0.02308 0.03890 -0.00403 -0.01172 0.05791 -0.03250 0.09019 0.02649 0.04591 0.02729 0.03910 -0.04774 0.14573 -0.00031 0.07673 0.02191 -0.03601 -0.46790 -0.19862 0.18291 -0.15963 -0.25753 -0.16881 -0.58987 -0.02772 0.34781 0.23126 -0.09589 -0.79358 0.80732 -0.76398 -0.19995 0.76249 -0.79293 -0.25555 -0.56679 0.03422 -0.00638 -0.08468 0.42466 -0.23058 -1.20080 -0.47077 -0.64325 0.24238 0.67174 0.67794 0.38460 -0.01407 0.27130 0.25591 0.07142 -1.26470 -0.47142 -1.71453 -0.63154 0.52178 -1.07958 -0.39426 -0.26889 1.10026 -0.80532 -0.89328 -1.92413 -0.65194 0.60520 -0.16604 -1.07532 -0.50306 -0.94809 -0.59380 -0.57916 0.77559 -0.54777 -0.25984 -0.90899 1.34857 0.63355 -0.82717 -0.19389 -2.86137 0.64236 0.17507 -1.63563 0.11556 0.36048 -0.37807 -0.10766 0.05500 -0.05828 -0.05438 0.05834 -0.04518 0.07262 -0.00301 -0.05038 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13258 0.85902 0.97019 0.94157 1.05263 1.07252 1.24832 0.29098 0.28066 0.41232 1.17428 0.81406 0.73015 0.54631 0.87716 0.86771 0.90558 0.03843 0.04006 0.16565 1.17431 0.81400 0.76526 0.51284 0.76818 0.93455 0.91023 0.03294 0.13675 0.13403 1.17435 0.81405 0.72847 0.56546 0.86416 0.84980 0.90593 0.03667 0.03780 0.14361 1.17430 0.81407 0.76578 0.48468 0.85765 0.84134 0.91464 0.10686 0.00934 0.15208 1.17424 0.81417 0.73039 0.61101 0.89197 0.89946 0.90679 0.14582 0.15559 0.19525 1.17426 0.81420 0.72617 0.61685 0.87664 0.90798 0.89750 0.11690 0.18418 0.15949 1.17427 0.81420 0.72722 0.60920 0.88883 0.89350 0.89693 0.13493 0.14283 0.18990 1.17426 0.81424 0.72742 0.59400 0.92365 0.85439 0.90230 0.27104 0.05963 0.14952 0.51973 0.21469 0.52557 0.22618 0.52525 0.23583 0.52598 0.22441 0.51461 0.24782 0.51774 0.26550 0.51966 0.25852 0.51900 0.26391 0.52045 0.26304 0.52050 0.25809 0.52046 0.25807 0.52033 0.24921 2.2539 0.8335 -0.7603 2.5205 -61.2045 -53.3022 -52.3437 -3.0106 2.5684 0.4208 -5.5877 2.3146 3.2731 -3.0106 2.5684 0.4208 8.9512 -5.0093 2.1144 -4.8765 7.2941 -1.3926 -6.6780 -0.7857 -1.4218 -0.3018 -821.6624 -399.1120 -185.3054 -12.6923 11.3534 8.4570 -0.4541 6.8050 -1.9404 -203.5546 -157.8008 -94.2070 1.4119 0.3719 2.0183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529858 0.000000 1.520880 1.523427 0.000000 2.883098 1.582583 2.469711 0.000000 1.520032 2.476608 1.497299 2.469896 0.000000 2.536010 2.528247 2.463866 1.570466 1.520770 0.000000 3.938053 1.566076 2.588458 2.516818 3.515468 3.447358 0.000000 4.365123 2.481187 3.630616 1.552859 3.690974 2.607467 2.436738 0.000000 4.632559 2.484616 3.455734 2.441172 3.796135 3.190212 1.554007 1.550111 0.000000 2.795557 1.105047 2.157309 2.234212 3.264241 3.369206 2.215643 3.139239 3.322446 0.000000 2.209813 2.290285 1.096429 3.498957 2.290777 3.467660 2.918430 4.494009 4.004156 2.749020 0.000000 3.069911 2.229039 3.103723 1.102783 3.089712 2.198888 3.364171 2.213783 3.394757 2.389837 4.156499 0.000000 2.206514 3.481999 2.289690 3.499897 1.096178 2.291286 4.328133 4.583350 4.527947 4.287159 2.700391 4.137825 0.000000 2.871397 3.399350 3.299182 2.230535 2.183568 1.104717 4.465397 3.275533 4.151948 4.047906 4.320969 2.367846 2.763920 0.000000 3.479452 3.149969 3.118742 2.223229 2.153755 1.108953 3.613059 2.620345 2.952274 4.136750 3.969264 3.030179 2.566528 1.785131 0.000000 4.162181 2.234795 2.657419 3.379000 3.676858 3.968200 1.106200 3.402519 2.225182 2.884854 2.573852 4.290215 4.275625 5.047905 4.028713 0.000000 4.673586 2.201275 3.421224 3.157372 4.488551 4.356985 1.106021 2.891168 2.190228 2.347900 3.672502 3.768037 5.359561 5.295543 4.593181 1.778753 0.000000 4.988686 2.915732 4.299974 2.196250 4.574202 3.538727 2.800208 1.107816 2.186886 3.222637 5.130959 2.433535 5.543534 4.078689 3.693683 3.872755 2.824538 0.000000 4.966119 3.451174 4.390203 2.225771 4.101037 2.764865 3.431360 1.105836 2.230801 4.161822 5.294399 2.746194 4.859967 3.205095 2.481385 4.291964 3.942409 1.785251 0.000000 4.615895 2.940442 3.449701 2.810979 3.485014 2.978310 2.197713 2.191515 1.107435 3.956258 3.929553 3.877449 3.987519 3.975195 2.428546 2.450953 3.079690 3.093719 2.497078 0.000000 5.713674 3.444507 4.488742 3.432574 4.891873 4.247627 2.228124 2.228303 1.104751 4.133888 4.931380 4.277721 5.582262 5.161128 3.905055 2.753763 2.442260 2.488354 2.710793 1.782464 0.000000 3.1415714 1.4656345 1.2207499 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 3040 LenP2D= 11363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.19D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.506339677247 -386.557302170023 -0.050962492776 -386.690972688625 -0.133670518602 -386.690727535081 0.000245153543 -386.692641722327 -0.001914187246 -386.692853099340 -0.000211377013 -386.692860380742 -0.000007281402 -386.692741877471 0.000118503270 -386.692741991708 -0.000000114237 -386.692742064537 -0.000000072829 -386.692742095495 -0.000000030958 -386.692742097051 -0.000000001556 -386.692742097162 -0.000000000111 -386.692742097174 -0.000000000012 -386.692742097173 0.000000000002 -386.692742097 15 3.855687698192e+02 -1.861509707821e+03 6.087808277870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22534669. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86761636e-01 3.27927057e-01 -2.99116257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.057245792 -0.021417934 0.028452193 0.003827077 -0.004782252 0.011843656 0.032287579 -0.002082992 -0.012396935 -0.003580474 0.011717461 0.009765955 0.018107528 0.021971127 -0.026182866 -0.000153817 0.010043561 0.009888460 0.003517597 -0.008454528 0.000181527 0.009361256 0.006758880 0.002006196 0.008018834 -0.001504438 -0.009532376 -0.003082863 -0.002509133 0.005736402 -0.003961557 -0.014098936 -0.008354002 -0.000136555 0.001081991 0.006179915 -0.013404341 -0.001482240 -0.012121702 -0.005669993 0.003583562 0.003600000 0.001279495 0.005398046 -0.003147109 -0.000221082 -0.008232858 -0.000344195 0.003883778 -0.001900713 0.005108805 0.005168267 0.003627564 0.002368772 -0.002300541 0.005662474 -0.003178131 -0.002242308 -0.002348280 -0.006527933 0.006547916 -0.001030363 -0.003346632 0.057245792 0.012186633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.711301665699 -386.711494802089 -0.000193136390 -386.711490977803 0.000003824286 -386.711496342096 -0.000005364294 -386.711635486639 -0.000139144543 -386.711635686854 -0.000000200215 -386.711635722991 -0.000000036137 -386.711635758828 -0.000000035836 -386.711635768477 -0.000000009649 -386.711635768554 -0.000000000077 -386.711635768565 -0.000000000011 -386.711635768563 0.000000000001 -386.711635769 12 3.847327428358e+02 -1.841073765826e+03 5.991719790335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22533379. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -18.757214 -9.944732 -9.942279 -9.901288 -9.899952 -9.896756 -9.894099 -9.892499 -9.891213 -0.947831 -0.765708 -0.686540 -0.659615 -0.617901 -0.577004 -0.522556 -0.502121 -0.483514 -0.447337 -0.438039 -0.409975 -0.385265 -0.371470 -0.352338 -0.332985 -0.322863 -0.300184 -0.296717 -0.289565 -0.281990 -0.278105 -0.276379 -0.246884 -0.200582 0.042225 0.051936 0.085575 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1.681588 2.274913 2.105138 1.992907 1.152586 0.982601 1.138853 1.231882 1.256023 1.131359 1.237723 1.265448 1.276717 1.216113 1.321178 1.150041 1.302542 1.386416 1.484909 1.431121 1.292200 1.210572 1.175920 1.341694 1.473562 1.415569 1.494984 1.224037 1.449638 1.465183 1.573327 1.785776 1.446009 2.018808 1.919411 2.169920 2.726257 2.146530 2.651054 2.067691 2.211103 1.932907 2.318462 1.703080 1.830367 1.885229 1.468444 1.885906 1.649416 2.301514 2.459315 2.742524 2.799373 3.036453 2.897341 2.938877 2.880582 2.983507 3.032392 2.929292 3.032481 2.628676 2.795490 2.710939 2.726092 2.744865 2.735239 2.759055 2.698957 2.777112 2.723129 2.943367 5.189222 57.421378 57.416346 57.407580 57.404365 57.407178 57.381738 57.373062 57.371394 105.847785 3.847327428358D+02 PT819.400S Tue May 9 06:45:40 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 O C C C C C C C C H H H H H H H H H H H H -0.260787 -0.159410 -0.183082 -0.120299 -0.120725 -0.524692 -0.474186 -0.471809 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1.01486 -0.68904 0.59649 -0.56855 -0.26083 0.83601 -0.96859 -0.47670 0.71520 1.29446 2.08114 0.55637 0.31929 0.52889 -0.85283 0.17943 -0.29579 1.20458 0.30959 0.92576 -0.25934 -0.32378 -0.74221 -0.76517 -0.25956 0.11214 1.44703 -0.99310 -0.93092 1.59128 2.10904 1.01930 -0.03936 -0.61901 1.21350 0.26155 -0.03453 -0.05474 -0.08524 0.01117 -0.04604 -0.02102 -0.05738 0.06661 -0.00497 0.00078 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13275 0.85894 0.97771 0.96401 1.10610 1.12094 1.07578 0.35981 0.34994 0.35746 1.17436 0.81409 0.72839 0.57635 0.85244 0.85794 0.90261 0.02291 0.04889 0.16249 1.17448 0.81399 0.76651 0.54427 0.79241 0.92465 0.83193 0.05738 0.15902 0.10608 1.17440 0.81411 0.72574 0.58869 0.85469 0.84117 0.89716 0.04208 0.05160 0.14801 1.17448 0.81407 0.76652 0.53424 0.87248 0.87599 0.80011 0.13437 0.02647 0.11336 1.17430 0.81421 0.72904 0.63069 0.87787 0.89279 0.89574 0.14432 0.15034 0.17549 1.17432 0.81424 0.72392 0.64492 0.86796 0.88748 0.89348 0.13081 0.14822 0.17390 1.17433 0.81422 0.72583 0.63312 0.86678 0.89582 0.88564 0.10613 0.19006 0.16959 1.17433 0.81427 0.72632 0.61604 0.91378 0.84065 0.89280 0.24840 0.06882 0.14342 0.51643 0.23377 0.51601 0.24027 0.52000 0.22882 0.51582 0.24534 0.51209 0.25396 0.51094 0.28475 0.51478 0.27134 0.51537 0.27289 0.51469 0.27898 0.51484 0.26183 0.51548 0.27861 0.51513 0.25912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.303437 -0.140466 -0.170719 -0.137640 -0.112082 -0.484781 -0.459256 -0.461524 -0.438825 0.249793 0.243712 0.251175 0.238840 0.233942 0.204311 0.213883 0.211742 0.206323 0.223337 0.205916 0.225755 0.00000 8.70051991e-01 1.09280281e-01 -5.84753979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2115 0.2778 -1.4863 2.6789 -60.6439 -52.2220 -54.0153 -1.6982 5.1713 0.3790 -5.0168 3.4050 1.6118 -1.6982 5.1713 0.3790 7.1221 -8.5392 -5.2397 -7.4838 2.2861 -12.5198 -3.3919 -1.7111 -2.4450 -2.5001 -877.9384 -388.5127 -193.1166 -38.2644 45.9855 -17.5455 8.0715 21.3097 3.2465 -206.1272 -173.1462 -97.3445 4.9312 4.8061 -8.1466 0 -386.7116358 4.134E-9 1.388E-4 -3.7298704,2.5315683,1.1983021,-1.262534,3.8447385,0.281778 C01 [X(C8H12O1)] 0.870052 0.1092803 -0.584754 @ -0.000344395 0.000019793 0.000482923 -0.000108068 0.000148232 -0.000031324 0.000382185 -0.000262775 -0.000118848 -0.000168735 -0.000064028 0.000083543 0.000175189 0.000291697 -0.000352899 0.000198095 -0.000309404 -0.000038900 -0.000056394 0.000034429 0.000014145 -0.000150387 0.000057413 -0.000215280 0.000064980 0.000031036 0.000104582 0.000047809 0.000039789 0.000002458 -0.000045347 0.000110582 0.000062927 0.000074110 -0.000034432 -0.000057944 0.000074927 -0.000045829 0.000099068 -0.000025920 -0.000022215 0.000045871 -0.000064910 0.000055489 0.000008724 0.000033643 0.000040088 0.000001134 -0.000007264 -0.000008422 -0.000044868 0.000033494 0.000017594 0.000009241 -0.000010731 -0.000104551 -0.000032979 -0.000009571 0.000008176 -0.000017839 -0.000092708 -0.000002663 -0.000003735 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041447 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2730.inp" -scrdir="/scratch/" chk=000041447-Freq.chk nprocshared=8 mem=31GB #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 000041447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 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 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 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 (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| 0.000863 0.000200 0.038917 0.016414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.004448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.4573634251 114 264 114 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529859 0.000000 1.520880 1.523428 0.000000 2.883098 1.582583 2.469711 0.000000 1.520032 2.476609 1.497299 2.469896 0.000000 2.536010 2.528247 2.463866 1.570466 1.520770 0.000000 3.938054 1.566076 2.588459 2.516818 3.515469 3.447358 0.000000 4.365123 2.481187 3.630616 1.552859 3.690974 2.607467 2.436738 0.000000 4.632559 2.484616 3.455733 2.441172 3.796135 3.190212 1.554006 1.550112 0.000000 2.795557 1.105047 2.157309 2.234211 3.264242 3.369206 2.215643 3.139239 3.322446 0.000000 2.209813 2.290286 1.096428 3.498956 2.290778 3.467660 2.918430 4.494009 4.004156 2.749019 0.000000 3.069911 2.229040 3.103724 1.102784 3.089712 2.198888 3.364172 2.213783 3.394758 2.389838 4.156499 0.000000 2.206514 3.481999 2.289689 3.499896 1.096177 2.291286 4.328133 4.583349 4.527946 4.287159 2.700391 4.137825 0.000000 2.871397 3.399350 3.299182 2.230535 2.183569 1.104717 4.465398 3.275533 4.151948 4.047905 4.320970 2.367846 2.763920 0.000000 3.479452 3.149969 3.118742 2.223229 2.153755 1.108954 3.613059 2.620344 2.952274 4.136750 3.969264 3.030179 2.566527 1.785132 0.000000 4.162182 2.234795 2.657419 3.378999 3.676858 3.968200 1.106200 3.402519 2.225181 2.884855 2.573852 4.290215 4.275625 5.047905 4.028713 0.000000 4.673587 2.201275 3.421225 3.157372 4.488552 4.356986 1.106020 2.891169 2.190228 2.347900 3.672503 3.768037 5.359561 5.295543 4.593181 1.778753 0.000000 4.988686 2.915732 4.299975 2.196250 4.574203 3.538727 2.800208 1.107817 2.186886 3.222637 5.130959 2.433535 5.543534 4.078689 3.693683 3.872755 2.824538 0.000000 4.966120 3.451174 4.390203 2.225772 4.101038 2.764865 3.431360 1.105835 2.230801 4.161822 5.294400 2.746194 4.859967 3.205095 2.481386 4.291964 3.942409 1.785251 0.000000 4.615895 2.940443 3.449701 2.810979 3.485014 2.978310 2.197714 2.191515 1.107434 3.956258 3.929553 3.877449 3.987518 3.975195 2.428546 2.450953 3.079690 3.093719 2.497079 0.000000 5.713675 3.444507 4.488742 3.432574 4.891874 4.247628 2.228124 2.228303 1.104752 4.133889 4.931380 4.277722 5.582262 5.161128 3.905056 2.753763 2.442260 2.488354 2.710793 1.782465 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,4,2,5,3,1/rA:21OCCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s1s3;s4s5;s2;s4;s7s8;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1415705 1.4656343 1.2207497 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= 3081 NPrTT= 15450 LenC2= 3040 LenP2D= 11363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.19D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.543645176764 -386.584050948159 -0.040405771394 -386.703070332167 -0.119019384008 -386.702707348287 0.000362983880 -386.711558337409 -0.008850989122 -386.711690769496 -0.000132432087 -386.711697908318 -0.000007138822 -386.711698194386 -0.000000286068 -386.711677310337 0.000020884049 -386.711677452674 -0.000000142337 -386.711677445388 0.000000007287 -386.711677460710 -0.000000015323 -386.711677461703 -0.000000000993 -386.711677461805 -0.000000000101 -386.711677461815 -0.000000000011 -386.711677461817 -0.000000000002 -386.711677462 16 3.847325755683e+02 -1.841073368545e+03 5.991717520901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22533571. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22535342. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 7.53D+01 3.10D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 2.16D+01 8.83D-01. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 6.17D-02 3.43D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 2.15D-05 5.12D-04. 31 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 1.03D-09 3.61D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 2.89D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.181 1.479 81.535 0.980 1.455 70.283 133.413 4.174 133.663 -4.640 5.656 124.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.700S Tue May 9 06:46:50 2017 -18.75722 -9.94475 -9.94230 -9.90129 -9.89995 -9.89676 -9.89410 -9.89250 -9.89121 -0.94784 -0.76571 -0.68654 -0.65962 -0.61790 -0.57701 -0.52256 -0.50212 -0.48352 -0.44735 -0.43804 -0.40998 -0.38526 -0.37147 -0.35234 -0.33299 -0.32287 -0.30018 -0.29671 -0.28956 -0.28199 -0.27811 -0.27638 -0.24689 -0.20059 0.04219 0.05193 0.08555 0.09637 0.09862 0.10485 0.11314 0.12260 0.12978 0.13393 0.14496 0.15272 0.16839 0.17563 0.18591 0.20084 0.20946 0.21880 0.22162 0.23778 0.26011 0.28401 0.28746 0.29415 0.30191 0.30942 0.32036 0.33735 0.35475 0.36133 0.36602 0.38328 0.38905 0.42275 0.43177 0.43887 0.44429 0.45270 0.46445 0.48693 0.49767 0.51147 0.53605 0.54782 0.59017 0.59968 0.60397 0.66070 0.76399 0.83448 0.88604 0.90550 0.93448 0.94497 0.95977 1.00774 1.03101 1.04528 1.06578 1.09987 1.10837 1.14599 1.14900 1.19044 1.20244 1.23138 1.28587 1.37427 1.37768 1.48367 1.64919 22.39917 22.50940 22.56824 22.61328 22.65002 22.66293 22.67607 22.68451 41.50835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.303446 -0.140636 -0.170773 -0.137295 -0.112054 -0.484886 -0.459391 -0.461577 -0.438819 0.249808 0.243742 0.251117 0.238850 0.233929 0.204314 0.213918 0.211811 0.206362 0.223320 0.205944 0.225762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.303446 0.109172 0.072969 0.113821 0.126796 -0.046642 -0.033662 -0.031895 -0.007113 0.00000 -9.07445396e-01 4.73250546e-02 5.33643618e-01 8.61812000e+01 1.47914393e+00 8.15349930e+01 9.80148091e-01 1.45546499e+00 7.02828716e+01 -15.4719 -0.0010 -0.0009 -0.0008 20.5040 31.6177 80.4662 172.3545 239.4224 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 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 80.2125 172.3390 239.4128 324.6650 369.3992 389.2263 568.2882 574.5310 649.7534 731.9926 753.3520 777.4253 795.4260 807.8446 855.6495 893.9161 903.6541 918.8453 959.4777 990.7358 1004.7981 1018.3033 1044.7177 1048.9944 1069.2206 1121.7577 1136.6004 1149.5059 1172.7913 1192.7073 1200.9758 1240.7042 1272.6259 1274.2481 1281.8306 1292.9878 1300.0032 1304.4824 1317.1159 1330.3092 1378.9933 1451.9978 1467.6705 1472.1183 1482.7247 2984.1666 2986.0470 2987.4790 2994.0562 3024.3996 3044.8637 3046.2537 3049.1602 3061.9388 3070.7268 3111.8823 3131.1177 2.5051 3.1102 2.1267 2.8414 2.2177 3.3462 2.2584 3.0350 5.3354 3.6645 4.7876 3.4326 2.7203 2.0159 2.0481 1.7088 2.4491 1.9267 2.0080 1.6448 1.6307 1.5233 1.3007 1.8596 1.6201 1.8809 1.5149 1.4621 1.4563 1.3165 1.2463 1.3502 1.4307 1.3695 1.4878 1.3941 1.4099 1.4394 1.5577 1.5833 3.0319 1.0902 1.0854 1.0835 1.0975 1.0635 1.0595 1.0628 1.0651 1.0859 1.0927 1.0987 1.1019 1.0982 1.1003 1.0879 1.0987 0.0095 0.0544 0.0718 0.1765 0.1783 0.2987 0.4297 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