Gaussian 09 GINC-KIMIK2080 CBGUSER 000085735 EM64L-G09RevD.01 13-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 116.0737 0 1 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17454.inp" -scrdir="/scratch/" chk=000085735.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 000085735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 6 20 7 21 5 6 8 10 5 7 9 11 12 13 7 14 15 9 16 17 18 19 1.4153 0.9724 1.4214 0.9724 1.5279 1.5418 1.5405 1.0921 1.5332 1.5434 1.5373 1.0921 1.0951 1.095 1.5391 1.0964 1.0955 1.5362 1.0962 1.0939 1.0945 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 7 2 2 2 4 4 6 3 3 3 9 9 16 4 4 4 8 8 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 7 14 7 14 14 4 6 15 6 15 15 9 16 17 16 17 17 8 18 19 18 19 19 107.4063 107.3769 100.9348 101.6649 115.9299 110.8418 113.39 112.9362 102.4594 101.5411 114.4588 108.3724 114.3611 114.2728 93.2957 113.3053 113.4243 113.1811 113.3513 109.5826 111.6557 111.9441 108.3721 102.7688 111.0023 111.0702 110.8671 110.8199 107.6386 102.8414 112.3146 112.381 102.9812 110.5888 113.3412 109.8759 112.1803 107.8367 102.9171 112.6893 110.84 112.1261 110.0932 108.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 3 3 3 14 14 14 3 3 3 16 16 16 17 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 7 14 4 6 15 4 12 13 4 12 13 4 12 13 1 7 14 1 7 14 1 7 14 9 16 17 9 16 17 9 16 17 3 12 13 3 12 13 3 12 13 2 6 15 2 6 15 2 6 15 8 18 19 8 18 19 8 18 19 2 4 15 2 4 15 2 4 15 4 18 19 4 18 19 4 18 19 -59.1826 -173.7867 63.3787 -61.146 -174.6884 62.0564 57.7914 174.8 -59.4429 -56.4069 60.6017 -173.6413 -179.2846 -62.276 63.481 -159.8213 -39.6718 79.1352 -52.7301 67.4194 -173.7735 75.5124 -164.3381 -45.5311 35.6933 -81.6488 157.1215 -70.9163 171.7415 50.5119 160.596 43.2538 -77.9758 -55.2418 -172.3548 62.0539 56.7561 -60.3569 174.0518 -179.6151 63.2719 -62.3195 -86.2333 32.2587 153.3032 166.9516 -74.5564 46.4881 38.2048 156.6968 -82.2587 -36.3282 -157.3073 81.3461 71.1202 -49.8589 -171.2056 -160.0833 78.9376 -42.409 -117.1474 124.3275 3.3284 122.9025 4.3775 -116.6217 4.1429 -114.3821 124.6187 0.4671 121.8302 -117.7327 118.312 -120.325 0.1121 -121.746 -0.383 120.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3043 LenP2D= 11407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.47D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00331 0.00716 0.01220 0.01684 0.02217 0.02790 0.02809 0.03324 0.04188 0.04206 0.04566 0.04899 0.05070 0.05241 0.05374 0.05524 0.05638 0.05829 0.06221 0.06321 0.06759 0.06863 0.06939 0.07264 0.07512 0.09020 0.09483 0.09942 0.11306 0.11642 0.14116 0.16006 0.16798 0.17032 0.23360 0.24490 0.25795 0.26074 0.26843 0.27729 0.29171 0.29440 0.33993 0.34124 0.34148 0.34203 0.34256 0.34287 0.34402 0.34499 0.34562 0.34687 0.37604 0.43015 0.52886 0.53920 RFO step: Lambda=-1.47447748D-07. 1 2 0.00059956 0.00000055 0.00000058 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77529 1.87044 2.78878 1.87178 2.94512 2.95170 2.93962 2.08526 2.94383 2.93902 2.94552 2.08496 2.08658 2.08721 2.93906 2.09580 2.09386 2.97429 2.08780 2.08475 2.08893 2.08771 1.90182 1.89775 1.74939 1.78418 2.02930 1.89821 1.98164 1.99581 1.76620 1.78394 2.03721 1.87621 1.98305 1.99214 1.64353 1.97197 1.98163 1.98305 1.96272 1.91064 2.01057 1.90319 1.93144 1.80771 1.92149 1.88158 1.96896 1.86464 1.93256 1.80438 1.95870 1.92813 1.79828 1.92852 1.94144 1.94643 1.95720 1.89160 1.80216 1.95358 1.93224 1.95568 1.94300 1.87802 -1.27327 2.98706 0.92022 -1.22258 3.08957 0.98912 0.99058 3.04759 -1.04640 -0.96298 1.09403 -2.99996 3.13381 -1.09236 1.09683 -2.72072 -0.64404 1.36385 -0.85719 1.21949 -3.05581 1.38611 -2.82040 -0.81250 0.61776 -1.46346 2.71790 -1.22181 2.98015 0.87833 2.82604 0.74482 -1.35701 -0.98108 -3.02897 1.07154 0.95419 -1.09369 3.00681 3.14060 1.09272 -1.08996 -1.40484 0.60278 2.68064 3.01488 -1.26068 0.81718 0.79316 2.80078 -1.40455 -0.60074 -2.70751 1.48042 1.25025 -0.85652 -2.95178 -2.81653 1.35989 -0.73537 -2.02684 2.17530 0.07645 2.10717 0.02612 -2.07273 0.07099 -2.01005 2.17428 -0.01018 2.09516 -2.08389 2.05858 -2.11927 -0.01513 -2.09947 0.00587 2.11001 -0.00006 0.00005 -0.00012 0.00006 -0.00002 0.00007 0.00002 0.00001 0.00004 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00006 0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00038 0.00009 -0.00063 0.00009 -0.00018 0.00027 0.00021 0.00000 0.00025 0.00039 -0.00023 0.00004 0.00008 0.00004 0.00012 0.00015 0.00013 0.00006 -0.00001 0.00009 0.00003 0.00006 0.00021 0.00021 -0.00005 0.00024 0.00008 -0.00010 -0.00020 0.00005 0.00005 0.00008 -0.00001 0.00004 -0.00017 0.00003 -0.00008 0.00004 0.00010 0.00003 -0.00006 -0.00003 0.00025 0.00005 0.00033 -0.00004 -0.00036 -0.00028 0.00029 -0.00009 0.00039 -0.00010 -0.00033 -0.00021 -0.00003 0.00027 -0.00022 0.00004 -0.00009 0.00003 -0.00002 0.00007 0.00007 -0.00009 -0.00003 0.00001 -0.00033 -0.00046 -0.00034 0.00131 0.00134 0.00142 0.00029 0.00030 0.00037 0.00035 0.00036 0.00043 0.00005 0.00006 0.00013 -0.00070 -0.00053 -0.00104 -0.00049 -0.00032 -0.00083 -0.00066 -0.00049 -0.00100 -0.00049 -0.00065 -0.00072 -0.00050 -0.00066 -0.00073 -0.00019 -0.00035 -0.00042 -0.00001 -0.00002 0.00004 0.00008 0.00006 0.00013 0.00017 0.00016 0.00022 -0.00032 -0.00035 -0.00082 -0.00044 -0.00047 -0.00094 -0.00040 -0.00043 -0.00090 -0.00041 -0.00032 -0.00043 -0.00031 -0.00022 -0.00033 -0.00047 -0.00038 -0.00049 0.00101 0.00077 0.00131 0.00071 0.00047 0.00101 0.00126 0.00102 0.00157 0.00060 0.00063 0.00055 0.00093 0.00095 0.00087 0.00093 0.00095 0.00087 -0.00009 -0.00002 -0.00009 0.00001 -0.00005 0.00011 -0.00009 0.00004 -0.00004 -0.00012 -0.00008 0.00005 -0.00004 0.00000 0.00019 -0.00005 -0.00001 0.00013 0.00000 -0.00005 0.00003 -0.00004 -0.00009 0.00008 -0.00008 -0.00008 -0.00003 -0.00006 0.00009 0.00012 -0.00002 -0.00004 0.00016 -0.00016 0.00001 0.00003 0.00019 0.00008 -0.00020 -0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00006 0.00006 0.00004 -0.00006 0.00002 0.00013 -0.00002 -0.00001 -0.00010 0.00000 -0.00003 0.00027 -0.00045 0.00015 -0.00004 0.00009 0.00011 0.00015 -0.00024 0.00011 -0.00007 -0.00005 -0.00131 -0.00140 -0.00128 0.00127 0.00119 0.00113 -0.00015 -0.00005 -0.00016 -0.00004 0.00006 -0.00004 -0.00011 -0.00001 -0.00011 0.00020 0.00024 0.00022 0.00006 0.00010 0.00008 0.00024 0.00028 0.00026 0.00017 -0.00012 -0.00012 0.00031 0.00002 0.00002 0.00015 -0.00014 -0.00014 -0.00003 -0.00021 -0.00016 -0.00021 -0.00039 -0.00034 -0.00011 -0.00029 -0.00024 -0.00011 0.00004 -0.00002 -0.00002 0.00013 0.00008 0.00007 0.00022 0.00016 0.00039 0.00012 0.00025 0.00030 0.00003 0.00017 0.00020 -0.00007 0.00007 -0.00001 -0.00008 0.00004 -0.00009 -0.00016 -0.00004 -0.00013 -0.00020 -0.00008 -0.00033 -0.00004 -0.00008 0.00004 0.00034 0.00030 0.00024 0.00054 0.00050 -0.00047 0.00007 -0.00072 0.00010 -0.00023 0.00038 0.00012 0.00004 0.00021 0.00027 -0.00031 0.00009 0.00004 0.00004 0.00032 0.00010 0.00012 0.00020 -0.00001 0.00004 0.00007 0.00002 0.00012 0.00029 -0.00012 0.00015 0.00005 -0.00016 -0.00011 0.00017 0.00003 0.00004 0.00014 -0.00011 -0.00016 0.00006 0.00011 0.00012 -0.00010 0.00001 -0.00009 -0.00004 0.00030 0.00002 0.00027 0.00001 -0.00033 -0.00034 0.00030 0.00004 0.00037 -0.00011 -0.00043 -0.00021 -0.00006 0.00054 -0.00067 0.00019 -0.00013 0.00012 0.00008 0.00021 -0.00017 0.00002 -0.00010 -0.00004 -0.00164 -0.00186 -0.00162 0.00258 0.00254 0.00255 0.00015 0.00025 0.00022 0.00031 0.00042 0.00038 -0.00005 0.00005 0.00002 -0.00050 -0.00030 -0.00082 -0.00042 -0.00022 -0.00075 -0.00042 -0.00022 -0.00074 -0.00032 -0.00077 -0.00084 -0.00019 -0.00064 -0.00071 -0.00004 -0.00049 -0.00056 -0.00003 -0.00023 -0.00012 -0.00013 -0.00033 -0.00021 0.00007 -0.00013 -0.00001 -0.00044 -0.00031 -0.00084 -0.00046 -0.00034 -0.00086 -0.00033 -0.00021 -0.00073 -0.00002 -0.00020 -0.00017 -0.00001 -0.00019 -0.00016 -0.00027 -0.00045 -0.00042 0.00100 0.00069 0.00136 0.00062 0.00031 0.00098 0.00113 0.00082 0.00149 0.00027 0.00059 0.00048 0.00097 0.00128 0.00117 0.00117 0.00148 0.00137 2.77483 1.87051 2.78806 1.87188 2.94489 2.95208 2.93973 2.08530 2.94404 2.93929 2.94522 2.08505 2.08662 2.08725 2.93938 2.09591 2.09398 2.97448 2.08779 2.08479 2.08900 2.08773 1.90194 1.89803 1.74926 1.78433 2.02935 1.89804 1.98153 1.99598 1.76623 1.78399 2.03735 1.87610 1.98289 1.99220 1.64365 1.97208 1.98153 1.98306 1.96263 1.91060 2.01087 1.90321 1.93171 1.80772 1.92117 1.88124 1.96926 1.86468 1.93293 1.80427 1.95827 1.92792 1.79822 1.92907 1.94077 1.94662 1.95708 1.89171 1.80224 1.95379 1.93206 1.95570 1.94290 1.87798 -1.27492 2.98519 0.91860 -1.22000 3.09211 0.99167 0.99072 3.04785 -1.04618 -0.96267 1.09445 -2.99958 3.13375 -1.09231 1.09685 -2.72122 -0.64434 1.36303 -0.85761 1.21926 -3.05656 1.38570 -2.82061 -0.81325 0.61744 -1.46422 2.71706 -1.22201 2.97951 0.87761 2.82600 0.74433 -1.35757 -0.98112 -3.02920 1.07142 0.95406 -1.09402 3.00660 3.14067 1.09259 -1.08998 -1.40527 0.60247 2.67980 3.01442 -1.26102 0.81631 0.79283 2.80057 -1.40528 -0.60076 -2.70772 1.48025 1.25024 -0.85672 -2.95194 -2.81679 1.35943 -0.73579 -2.02584 2.17599 0.07781 2.10778 0.02643 -2.07175 0.07212 -2.00923 2.17577 -0.00991 2.09574 -2.08341 2.05954 -2.11799 -0.01396 -2.09830 0.00735 2.11139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000019 0.003383 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.229697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 6 20 7 21 5 6 8 10 5 7 9 11 12 13 7 14 15 9 16 17 18 19 1.4686 0.9898 1.4758 0.9905 1.5585 1.562 1.5556 1.1035 1.5578 1.5553 1.5587 1.1033 1.1042 1.1045 1.5553 1.1091 1.108 1.5739 1.1048 1.1032 1.1054 1.1048 -DE/DX = -0.0001|-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|-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 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 1 1 1 3 3 7 2 2 2 4 4 6 3 3 3 9 9 16 4 4 4 8 8 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 21 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 3 7 14 7 14 14 4 6 15 6 15 15 9 16 17 16 17 17 8 18 19 18 19 19 108.9663 108.7328 100.2326 102.2258 116.2702 108.7592 113.5396 114.3515 101.196 102.2124 116.7233 107.4992 113.6205 114.1411 94.1674 112.9853 113.5389 113.6202 112.4554 109.4716 115.197 109.0445 110.6636 103.5741 110.0935 107.8068 112.8131 106.836 110.7274 103.3833 112.2252 110.4735 103.0338 110.4963 111.2361 111.5222 112.1395 108.3804 103.2561 111.9317 110.709 112.0524 111.3258 107.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 20 21 21 21 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 1 1 1 3 3 3 14 14 14 3 3 3 16 16 16 17 17 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 7 14 4 6 15 4 12 13 4 12 13 4 12 13 1 7 14 1 7 14 1 7 14 9 16 17 9 16 17 9 16 17 3 12 13 3 12 13 3 12 13 2 6 15 2 6 15 2 6 15 8 18 19 8 18 19 8 18 19 2 4 15 2 4 15 2 4 15 4 18 19 4 18 19 4 18 -72.9533 171.1458 52.7248 -70.0486 177.0195 56.6724 56.7558 174.6142 -59.9543 -55.1749 62.6834 -171.8851 179.554 -62.5877 62.8438 -155.8857 -36.9009 78.1429 -49.1134 69.8714 -175.0848 79.4184 -161.5968 -46.553 35.3952 -83.8499 155.7243 -70.0048 170.7502 50.3243 161.92 42.6749 -77.7509 -56.212 -173.5471 61.3946 54.6712 -62.664 172.2777 179.9433 62.6081 -62.4502 -80.4913 34.5368 153.5894 172.74 -72.2319 46.8207 45.4448 160.4729 -80.4746 -34.4198 -155.1289 84.8219 71.634 -49.0751 -169.1243 -161.3751 77.9158 -42.1334 -116.1294 124.6355 4.3802 120.7317 1.4966 -118.7587 4.0675 -115.1676 124.5772 -0.5833 120.0436 -119.3979 117.9478 -121.4253 -0.8669 -120.2905 0.3364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.420793 0.000000 2.447571 3.447523 0.000000 3.468241 2.442411 2.225873 0.000000 3.636736 3.067710 1.527891 1.533204 0.000000 1.415289 2.438161 1.541777 2.409730 2.367537 0.000000 2.449497 1.421443 2.407267 1.543370 2.398699 1.539128 0.000000 2.886621 4.260632 1.540459 2.403918 2.378911 2.537739 2.927673 0.000000 3.541836 3.753721 2.407470 1.537291 2.378467 2.971738 2.498181 1.536154 0.000000 2.883267 4.284138 1.092068 3.270615 2.233000 2.215067 3.393631 2.208352 3.381324 0.000000 4.462477 2.632120 3.262810 1.092119 2.220362 3.382392 2.228282 3.385735 2.221783 4.258590 0.000000 4.543886 4.077555 2.204040 2.207254 1.095148 3.378547 3.401391 2.638702 2.635067 2.646571 2.634556 0.000000 4.013146 2.827200 2.205369 2.209212 1.094995 2.615824 2.674453 3.387116 3.386161 2.655190 2.631331 1.789472 0.000000 2.045306 2.459030 2.188799 3.124693 2.769102 1.096391 2.187310 3.494907 3.958184 2.494720 3.955336 3.795683 2.575697 0.000000 2.504062 2.040666 3.150938 2.205912 3.350225 2.202966 1.095500 3.247247 2.663090 4.146765 2.748168 4.263575 3.752113 2.962237 0.000000 3.859898 5.198754 2.182242 3.137937 2.800094 3.489792 3.931741 1.096156 2.169402 2.467954 3.986671 2.627411 3.825536 4.332630 4.310084 0.000000 2.531166 4.690225 2.214740 3.182053 3.350894 2.758082 3.294966 1.093943 2.196658 2.712363 4.180195 3.720655 4.277183 3.761384 3.324138 1.769992 0.000000 3.584042 3.962856 3.186093 2.204392 3.348323 3.353861 2.690853 2.196435 1.094530 4.173834 2.725010 3.716584 4.273083 4.405703 2.389198 2.921233 2.361402 0.000000 4.600086 4.579297 3.138827 2.182456 2.798774 3.965993 3.461970 2.172007 1.095943 3.980210 2.486051 2.621751 3.823001 4.888392 3.665570 2.285342 2.922063 1.773692 0.000000 0.972437 4.190513 2.593898 4.129293 3.981185 1.942188 3.276820 3.122867 4.113261 2.643987 5.175339 4.795079 4.325317 2.299591 3.457168 3.917185 2.699095 4.273958 5.099214 0.000000 4.195769 0.972372 4.120900 2.600789 3.513516 3.269873 1.947203 4.722560 3.908096 5.041146 2.401882 4.397661 3.334954 3.414686 2.284782 5.629032 5.192208 4.013229 4.606056 5.030134 0.000000 2.1755388 1.8503817 1.3658401 -9.89323 -9.88412 -9.88368 -9.88156 -0.94929 -0.93699 -0.79846 -0.66996 -0.65121 -0.62778 -0.53896 -0.51572 -0.48999 -0.47091 -0.46163 -0.43828 -0.40463 -0.37969 -0.36287 -0.35348 -0.32916 -0.31135 -0.30072 -0.29857 -0.28771 -0.28248 -0.26273 -0.24869 -0.21496 -0.20560 0.04388 0.05591 0.09116 0.10356 0.11201 0.12191 0.13630 0.13768 0.14354 0.15607 0.16525 0.17984 0.18597 0.19250 0.20023 0.21069 0.21805 0.23378 0.25418 0.26757 0.28605 0.29462 0.29905 0.31169 0.31705 0.34628 0.35998 0.36163 0.40512 0.42654 0.43404 0.45114 0.45453 0.46061 0.47788 0.47931 0.48616 0.49295 0.50789 0.53369 0.55045 0.58224 0.61568 0.67814 0.71614 0.79130 0.81038 0.83603 0.87689 0.91375 0.93498 0.96119 0.99336 1.02080 1.02874 1.04022 1.05298 1.07999 1.09765 1.12133 1.20024 1.20392 1.21683 1.26388 1.26897 1.37663 1.41613 1.46332 1.75843 1.82844 22.44923 22.57832 22.59459 22.62860 22.66026 22.69082 22.69697 41.54090 41.57424 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|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 -18.75181 -18.75048 -9.93792 -9.93684 -9.89361 -9.89323 -9.88412 -9.88368 -9.88156 -0.94929 -0.93699 -0.79846 -0.66996 -0.65121 -0.62778 -0.53896 -0.51572 -0.48999 -0.47091 -0.46163 -0.43828 -0.40463 -0.37969 -0.36287 -0.35348 -0.32916 -0.31135 -0.30072 -0.29857 -0.28771 -0.28248 -0.26273 -0.24869 -0.21496 -0.20560 0.04388 0.05591 0.09116 0.10356 0.11201 0.12191 0.13630 0.13768 0.14354 0.15607 0.16525 0.17984 0.18597 0.19250 0.20023 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0.08313 0.75307 -0.42168 -0.43145 0.30872 -1.56302 -0.41322 -0.51684 0.59771 -0.01955 -0.70018 -0.14637 0.65975 0.12647 -0.37664 0.15117 0.12367 -0.12517 0.07665 0.18575 0.09418 0.17962 -0.21408 0.42543 -0.17824 0.07291 -0.42999 -0.02064 -0.03449 -0.01906 0.03101 -0.03131 0.01982 -0.02689 0.01064 0.00669 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 O 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 1.13226 0.85951 0.94079 0.91157 1.32755 0.98716 1.15814 0.51263 0.21132 0.40252 1.13227 0.85948 0.94281 0.90096 1.12958 1.09778 1.24230 0.37877 0.30475 0.44589 1.17432 0.81407 0.72765 0.55932 0.86417 0.87578 0.89262 0.00218 0.15021 0.14341 1.17433 0.81405 0.72827 0.56004 0.87085 0.90408 0.85465 0.06374 0.24739 0.00966 1.17426 0.81417 0.72371 0.62801 0.92807 0.86345 0.88768 0.28110 0.08763 0.12201 1.17438 0.81404 0.74395 0.56073 0.92699 0.78121 0.86932 0.09948 0.03434 0.14412 1.17438 0.81405 0.74437 0.55188 0.77097 0.87545 0.92848 0.03330 0.02938 0.19792 1.17425 0.81423 0.72365 0.61686 0.89896 0.90027 0.87817 0.17790 0.14943 0.12470 1.17426 0.81422 0.72408 0.61430 0.88729 0.87976 0.90979 0.16410 0.14449 0.18279 0.52454 0.22962 0.52407 0.22100 0.51844 0.25409 0.51719 0.23321 0.52075 0.22687 0.52235 0.24886 0.51984 0.25271 0.51693 0.25352 0.51964 0.25786 0.52005 0.25140 0.49876 0.16207 0.49851 0.16659 -1.9072 -0.8551 -0.5019 2.1496 -59.0849 -49.1011 -54.2166 -3.4292 1.7119 -6.0858 -4.9507 5.0331 -0.0824 -3.4292 1.7119 -6.0858 -6.5868 9.0796 0.3840 6.3902 -8.2039 4.0226 4.9713 -0.1730 -6.5092 -8.1827 -609.4783 -391.7259 -255.4854 -8.8308 18.9698 -22.7944 -23.7636 2.2742 2.3379 -160.6747 -138.1600 -123.9485 -12.0647 1.8209 -3.5546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422076 0.000000 2.559261 3.465792 0.000000 3.512491 2.525174 2.282220 0.000000 3.729650 3.066505 1.558489 1.557809 0.000000 1.468622 2.434402 1.561972 2.440801 2.394479 0.000000 2.463004 1.475758 2.449284 1.555260 2.405505 1.555284 0.000000 2.931815 4.328752 1.555578 2.455991 2.423943 2.534238 2.968867 0.000000 3.538631 3.848671 2.449777 1.558703 2.425615 2.968097 2.511227 1.573926 0.000000 3.033408 4.270136 1.103473 3.336731 2.273518 2.243692 3.437673 2.247899 3.447960 0.000000 4.496693 2.746857 3.338792 1.103311 2.278123 3.428005 2.238571 3.450347 2.248009 4.348056 0.000000 4.653459 4.093915 2.234287 2.241505 1.104171 3.412794 3.423243 2.702655 2.712465 2.688318 2.703528 0.000000 4.109581 2.759205 2.241368 2.227356 1.104502 2.648495 2.661649 3.436426 3.431917 2.698142 2.685572 1.803379 0.000000 2.129876 2.350689 2.204547 3.137753 2.776387 1.109051 2.168841 3.504404 3.959980 2.518148 3.984931 3.811705 2.580222 0.000000 2.448962 2.136123 3.198900 2.224901 3.373281 2.202757 1.108021 3.293140 2.672773 4.199896 2.751350 4.306362 3.754488 2.940080 0.000000 3.923601 5.277173 2.200905 3.206199 2.866577 3.500930 3.984737 1.104815 2.230185 2.509875 4.076503 2.718482 3.902139 4.358395 4.367225 0.000000 2.506571 4.734102 2.209090 3.227821 3.384525 2.709636 3.317750 1.103205 2.236748 2.727323 4.236123 3.785671 4.305292 3.729213 3.353645 1.790624 0.000000 3.508109 4.057728 3.221143 2.222294 3.390821 3.320059 2.684914 2.237330 1.105415 4.231766 2.739146 3.799527 4.304988 4.376060 2.370239 2.989417 2.404724 0.000000 4.619008 4.688670 3.209317 2.206343 2.880187 3.988105 3.481467 2.227662 1.104770 4.085091 2.510252 2.745703 3.908633 4.920020 3.671713 2.381063 2.983672 1.783562 0.000000 0.989793 4.141950 2.850716 4.286712 4.205826 2.020257 3.322197 3.356703 4.274262 2.957822 5.316988 5.067495 4.516059 2.352907 3.427120 4.190105 2.851688 4.342442 5.305933 0.000000 4.191987 0.990503 4.232136 2.786111 3.623896 3.304825 2.024316 4.896562 4.115430 5.119051 2.630038 4.542059 3.360773 3.336081 2.379984 5.830115 5.328613 4.206001 4.838860 4.993942 0.000000 2.1249139 1.7835148 1.3341938 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 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= 3041 LenP2D= 11354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.65D-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 -423.592507394886 -423.635476307147 -0.042968912262 -423.812290118267 -0.176813811120 -423.812634111247 -0.000343992980 -423.815118938468 -0.002484827221 -423.815129354274 -0.000010415806 -423.815133193544 -0.000003839270 -423.815234391927 -0.000101198383 -423.815234537150 -0.000000145223 -423.815234530156 0.000000006994 -423.815234565446 -0.000000035290 -423.815234565509 -0.000000000063 -423.815234565528 -0.000000000020 -423.815234565528 0.000000000000 -423.815234566 14 4.224332297514e+02 -2.001571892486e+03 6.497968067888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22533494. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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. -7.50367953e-01 -3.36421525e-01 -1.97477388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008256478 0.016682300 0.030073416 0.025990384 0.002296630 -0.022885786 -0.007435331 0.005533314 -0.013594157 -0.003044323 -0.009268750 0.005912878 0.000834665 -0.004311380 -0.008184314 -0.005555018 -0.008602703 -0.007452683 -0.012258167 -0.000330165 0.008745722 -0.005299741 0.009072617 -0.000648621 -0.000820968 -0.008631242 0.008855471 -0.000992754 0.005603587 -0.006632201 0.003486600 -0.006809622 0.004786662 -0.004347240 -0.002973555 -0.002379164 0.004341449 -0.001991564 -0.003832732 0.005750674 -0.008057003 -0.008247655 -0.006693696 0.007539295 0.008877862 -0.004754978 0.002452878 -0.004277241 0.001493699 0.006179578 0.001634851 0.001864758 -0.000257262 0.006576615 -0.003066318 -0.005305609 0.002220567 -0.003957669 0.014658022 -0.005605101 0.006207496 -0.013479366 0.006055613 0.030073416 0.008789889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.826435317694 -423.826445758758 -0.000010441064 -423.826444942862 0.000000815896 -423.826446277167 -0.000001334306 -423.826446284811 -0.000000007643 -423.826446285978 -0.000000001168 -423.826446285985 -0.000000000006 -423.826446285993 -0.000000000009 -423.826446286 8 4.217411546822e+02 -1.985643672671e+03 6.423851780037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532411. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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. (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 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 -18.755497 -18.753697 -9.941320 -9.940539 -9.898678 -9.897916 -9.888968 -9.888162 -9.884382 -0.927582 -0.915267 -0.784520 -0.660398 -0.647399 -0.620481 -0.533082 -0.506793 -0.480762 -0.465863 -0.452341 -0.426739 -0.399086 -0.371594 -0.350127 -0.342543 -0.320158 -0.307498 -0.299472 -0.292312 -0.285942 -0.277702 -0.264337 -0.253664 -0.213283 -0.210009 0.034655 0.054154 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0.11255 -0.27041 -0.07810 -0.06980 -0.06168 0.01379 -0.15539 0.45959 0.45977 -0.42192 0.17673 0.13995 0.85178 -0.45128 -0.42473 0.26529 1.61104 -0.36928 -0.52229 0.54985 -0.18211 -0.58066 -0.11936 0.24738 0.20624 -0.23538 -0.19817 0.13864 0.00533 -0.02464 0.13156 -0.06275 0.19333 0.23493 0.43928 0.26478 0.06182 -0.44658 -0.01755 -0.03021 -0.01808 0.02425 -0.04136 0.01932 0.01629 0.01003 0.00934 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 O 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 1.13236 0.85945 0.94452 0.92527 1.35115 0.96086 1.12406 0.54658 0.21284 0.40992 1.13237 0.85941 0.94698 0.91743 1.09435 1.13422 1.20309 0.37151 0.35992 0.44367 1.17438 0.81410 0.72624 0.57540 0.85491 0.86190 0.88568 0.01556 0.12503 0.15064 1.17438 0.81410 0.72697 0.57264 0.85810 0.89834 0.84662 0.05399 0.23014 0.02033 1.17432 0.81419 0.72340 0.64271 0.92337 0.84958 0.87656 0.26713 0.09634 0.12030 1.17447 0.81403 0.74175 0.58073 0.92063 0.76369 0.85029 0.11629 0.04309 0.13654 1.17448 0.81403 0.74307 0.57485 0.75094 0.86858 0.91286 0.03629 0.04382 0.19260 1.17431 0.81426 0.72292 0.63429 0.89255 0.89154 0.86605 0.17544 0.15077 0.11538 1.17432 0.81424 0.72292 0.63411 0.87808 0.86959 0.89864 0.15856 0.14867 0.17414 0.51858 0.24993 0.51819 0.24109 0.51463 0.26261 0.51271 0.24535 0.51385 0.23948 0.51525 0.25891 0.51612 0.26213 0.51236 0.26325 0.51490 0.27023 0.51573 0.26249 0.49013 0.17258 0.48975 0.17863 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 O C C C C C C C H H H H H H H H H H H H -0.467001 -0.462954 -0.183832 -0.195604 -0.487906 -0.141522 -0.111530 -0.437497 -0.473283 0.231487 0.240718 0.222762 0.241942 0.246671 0.225838 0.221749 0.224390 0.214876 0.221779 0.337293 0.331625 0.00000 -5.08726779e-01 -2.53968161e-01 -1.61125076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2931 -0.6455 -0.4095 1.5021 -57.7138 -48.3367 -54.7793 -2.5988 2.0432 -6.0356 -4.1038 5.2732 -1.1694 -2.5988 2.0432 -6.0356 2.5659 15.9728 0.3631 11.5042 -9.1879 5.1750 5.1519 -0.4830 -5.7718 -7.9497 -610.4724 -382.8236 -266.4994 -19.6471 25.1851 -8.5991 -26.1703 3.9356 -4.7821 -158.7353 -144.4387 -128.8095 -15.4078 1.3996 -3.6506 0 -423.8264463 4.92E-9 5.026E-5 -3.0510999,3.9205178,-0.8694179,-1.9321516,1.519062,-4.487327 C01 [X(C7H12O2)] -0.5087268 -0.2539682 -0.1611251 @ 0.000004882 -0.000100933 0.000007498 -0.000097667 0.000136345 0.000044041 -0.000046838 -0.000035810 -0.000044226 -0.000067481 -0.000017473 0.000014130 -0.000020243 0.000045998 -0.000004366 -0.000008173 0.000155711 0.000027689 0.000179131 -0.000107195 -0.000003600 -0.000106622 -0.000019088 -0.000034750 0.000087608 -0.000016655 -0.000009367 0.000013219 -0.000009403 -0.000021087 0.000013404 -0.000014477 0.000030552 -0.000000562 -0.000011493 -0.000008035 0.000019098 0.000004042 0.000003052 0.000010079 -0.000019347 -0.000013324 -0.000020177 0.000028186 0.000018380 -0.000008593 -0.000004162 0.000019115 0.000042943 0.000005781 -0.000013107 -0.000006817 0.000011233 0.000021458 0.000004360 -0.000010131 -0.000006095 0.000003309 0.000044218 -0.000039998 0.000005140 -0.000065346 0.000012040 116.0737 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000085735 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7181.inp" -scrdir="/scratch/" chk=000085735-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 000085735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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| 0.000280 0.000077 0.015872 0.005783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.334761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.6908853699 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422076 0.000000 2.559262 3.465792 0.000000 3.512491 2.525174 2.282220 0.000000 3.729650 3.066505 1.558489 1.557810 0.000000 1.468622 2.434402 1.561973 2.440801 2.394480 0.000000 2.463003 1.475758 2.449285 1.555261 2.405506 1.555283 0.000000 2.931815 4.328752 1.555578 2.455992 2.423944 2.534238 2.968867 0.000000 3.538631 3.848671 2.449777 1.558703 2.425616 2.968097 2.511227 1.573925 0.000000 3.033408 4.270136 1.103473 3.336731 2.273518 2.243692 3.437673 2.247899 3.447960 0.000000 4.496694 2.746857 3.338793 1.103311 2.278123 3.428006 2.238572 3.450347 2.248009 4.348056 0.000000 4.653458 4.093915 2.234286 2.241505 1.104170 3.412794 3.423242 2.702655 2.712465 2.688318 2.703528 0.000000 4.109581 2.759205 2.241368 2.227356 1.104502 2.648496 2.661650 3.436427 3.431917 2.698142 2.685572 1.803378 0.000000 2.129876 2.350690 2.204548 3.137754 2.776388 1.109052 2.168841 3.504404 3.959981 2.518147 3.984932 3.811705 2.580223 0.000000 2.448961 2.136122 3.198900 2.224901 3.373281 2.202757 1.108020 3.293140 2.672773 4.199896 2.751351 4.306361 3.754488 2.940080 0.000000 3.923600 5.277173 2.200905 3.206199 2.866577 3.500930 3.984737 1.104816 2.230185 2.509875 4.076504 2.718481 3.902139 4.358395 4.367225 0.000000 2.506570 4.734102 2.209090 3.227821 3.384525 2.709636 3.317749 1.103204 2.236747 2.727323 4.236123 3.785670 4.305292 3.729212 3.353644 1.790625 0.000000 3.508109 4.057728 3.221144 2.222294 3.390822 3.320059 2.684914 2.237330 1.105415 4.231766 2.739146 3.799527 4.304988 4.376060 2.370239 2.989418 2.404724 0.000000 4.619007 4.688670 3.209316 2.206343 2.880187 3.988105 3.481467 2.227662 1.104770 4.085091 2.510252 2.745703 3.908633 4.920020 3.671712 2.381063 2.983672 1.783562 0.000000 0.989794 4.141950 2.850717 4.286712 4.205826 2.020257 3.322197 3.356703 4.274262 2.957822 5.316989 5.067495 4.516059 2.352907 3.427120 4.190105 2.851688 4.342443 5.305933 0.000000 4.191987 0.990503 4.232135 2.786110 3.623896 3.304824 2.024315 4.896562 4.115430 5.119051 2.630038 4.542059 3.360773 3.336081 2.379984 5.830115 5.328612 4.206001 4.838860 4.993942 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:8,9,5,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:21OOCCCCCCCHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s2s4s6;s3;s4s8;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1249136 1.7835148 1.3341938 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= 3041 LenP2D= 11354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.65D-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 -423.621529149953 -423.657560616053 -0.036031466100 -423.822146483405 -0.164585867353 -423.823168543729 -0.001022060323 -423.826359057574 -0.003190513846 -423.826368662067 -0.000009604492 -423.826372290449 -0.000003628383 -423.826484611084 -0.000112320634 -423.826484694354 -0.000000083270 -423.826484759070 -0.000000064715 -423.826484786954 -0.000000027885 -423.826484787498 -0.000000000544 -423.826484787538 -0.000000000040 -423.826484787533 0.000000000005 -423.826484788 14 4.217409865956e+02 -1.985643416944e+03 6.423850601911e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532603. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22534254. 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= 4.19D-15 1.52D-09 XBig12= 6.61D+01 1.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 5.02D+00 3.33D-01. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 6.62D-03 1.06D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 2.37D-06 1.62D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.38D-10 1.13D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 6.84D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.295 2.705 77.816 -0.482 2.009 70.739 118.593 4.251 122.877 -1.309 1.192 117.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.600S 2017-06-14T03:57:54.000+02:00 -18.75550 -18.75370 -9.94132 -9.94055 -9.89868 -9.89792 -9.88897 -9.88816 -9.88438 -0.92759 -0.91527 -0.78452 -0.66040 -0.64740 -0.62048 -0.53308 -0.50679 -0.48076 -0.46587 -0.45235 -0.42674 -0.39909 -0.37160 -0.35013 -0.34255 -0.32016 -0.30750 -0.29947 -0.29231 -0.28594 -0.27770 -0.26434 -0.25367 -0.21329 -0.21001 0.03465 0.05415 0.08871 0.10125 0.10803 0.12211 0.12941 0.13186 0.14342 0.14458 0.15572 0.16153 0.17992 0.18458 0.19402 0.20187 0.21274 0.22812 0.24318 0.25846 0.27782 0.29102 0.29654 0.31069 0.31359 0.34052 0.35729 0.36114 0.39448 0.41737 0.42400 0.43914 0.44721 0.45646 0.45767 0.46845 0.47685 0.48365 0.50562 0.53291 0.54717 0.59794 0.61991 0.68649 0.72142 0.77293 0.80348 0.83207 0.86960 0.91245 0.92822 0.94880 0.97788 1.00832 1.02645 1.03786 1.05653 1.06503 1.09532 1.11541 1.18355 1.19073 1.21238 1.23895 1.25823 1.35433 1.42553 1.45441 1.72316 1.80255 22.44667 22.57970 22.59294 22.63109 22.65582 22.67144 22.68025 41.52383 41.56137 1-A. 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