Gaussian 09 GINC-KIMIK2065 CBGUSER 000107731 EM64L-G09RevD.01 1-Aug-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 216.1479999999999 0 1 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6060.inp" -scrdir="/scratch/" chk=000107731.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 000107731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 7 12 5 17 17 5 7 9 6 10 11 8 10 13 12 14 18 15 16 19 20 21 22 23 24 25 17 26 27 28 29 1.3624 1.3586 1.4127 1.3849 1.2258 1.4066 1.3889 1.42 1.4042 1.4056 1.4723 1.3911 1.4025 1.4901 1.3757 1.4751 1.0887 1.3401 1.5016 1.0805 1.0945 1.0949 1.0949 1.0951 1.0948 1.0948 1.4709 1.086 1.0954 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 5 5 5 7 2 2 4 5 5 10 1 1 4 7 7 10 4 4 12 6 6 8 6 6 15 1 1 9 8 8 8 20 20 21 9 9 9 23 23 24 11 11 17 11 11 11 27 27 28 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 17 7 9 9 4 6 6 10 11 11 4 8 8 10 13 13 12 14 14 8 18 18 15 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 27 28 29 28 29 29 3 15 15 106.8232 122.1759 118.0052 136.2323 105.7624 118.8382 120.4981 120.6638 118.6376 118.454 122.9084 110.3274 125.7836 123.889 116.5988 123.1098 120.2914 106.3573 127.4239 126.2188 122.2056 120.1948 117.5996 119.2416 120.0064 120.7521 110.7297 115.4369 133.8335 111.935 110.2021 110.2011 107.7774 107.7825 108.8428 111.5231 110.6226 110.6163 107.7855 107.7865 108.3812 123.1009 120.9455 115.9535 110.8239 111.9255 110.8219 107.0566 108.992 107.0547 122.1431 116.5295 121.3274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 17 17 5 5 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 11 11 5 5 10 10 1 1 4 4 7 7 13 13 7 7 7 10 10 10 4 4 14 14 4 4 4 12 12 12 6 6 16 16 6 6 6 15 15 15 11 11 26 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 15 15 15 15 7 7 12 12 5 5 17 17 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 4 8 9 19 4 6 3 15 2 6 2 6 1 8 1 8 12 14 12 14 10 11 10 11 8 18 8 18 15 16 15 16 10 13 10 13 6 18 6 18 20 21 22 20 21 22 1 19 1 19 23 24 25 23 24 25 17 26 17 26 27 28 29 27 28 29 2 3 2 3 0.011 -179.9782 -0.0166 179.9963 -179.903 0.0689 -179.9835 -0.075 179.9717 -0.0001 0.0038 -179.9679 -179.9785 0.011 -0.0015 179.9879 179.9621 -0.0213 -0.0084 -179.9919 -179.9763 -0.0083 -0.0049 179.963 -0.0004 -179.9975 -179.9668 0.036 -0.0415 179.9766 179.925 -0.0569 179.9719 -0.0374 -0.0158 179.9749 0.0102 -179.9925 -179.9807 0.0165 0.0404 119.9681 -119.8932 -179.9693 -60.0415 60.0972 0.0157 179.9995 179.9994 -0.0168 -179.9768 -60.0267 60.0762 0.0429 119.9929 -119.9041 0.0342 -179.9932 -179.984 -0.0114 60.5814 -179.9875 -60.5601 -119.4003 0.0309 119.4582 0.0231 179.9324 -179.9508 -0.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7353 LenP2D= 24812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00745 0.00896 0.01095 0.01361 0.01534 0.01590 0.01635 0.01661 0.01768 0.01947 0.01993 0.01998 0.02035 0.02067 0.02109 0.02162 0.02184 0.02259 0.02371 0.03614 0.07148 0.07178 0.07272 0.07296 0.07331 0.07424 0.08387 0.15684 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16016 0.16223 0.16706 0.22538 0.23527 0.23609 0.24220 0.25000 0.25000 0.25000 0.25001 0.25022 0.25438 0.26740 0.29171 0.32293 0.33279 0.33816 0.34168 0.34208 0.34233 0.34253 0.34257 0.34263 0.34277 0.34329 0.34664 0.34967 0.35219 0.35495 0.35989 0.36502 0.39760 0.40596 0.41278 0.41838 0.42828 0.44516 0.45085 0.45291 0.47061 0.51730 0.52910 0.58593 0.86870 RFO step: Lambda=-9.01061994D-06. 1 2 3 0.00160011 0.00000506 0.00000000 0.00000699 0.00000537 0.00000537 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.65957 2.69325 2.63542 2.76635 2.35542 2.67307 2.68365 2.76002 2.69651 2.70919 2.76145 2.67069 2.65982 2.86400 2.60743 2.84298 2.06929 2.61573 2.85908 2.05328 2.08112 2.08869 2.08871 2.08448 2.08667 2.08667 2.74846 2.06617 2.09028 2.08150 2.09029 1.83958 2.11515 2.05386 2.35436 1.87496 2.05580 2.13701 2.09038 2.08104 2.05436 2.14778 1.91136 2.18151 2.19032 2.00259 2.12875 2.15184 1.84023 2.22261 2.22035 2.14818 2.07014 2.06486 2.08522 2.10007 2.09789 1.95864 2.00380 2.32075 1.93908 1.93985 1.93985 1.88441 1.88436 1.87363 1.94232 1.93706 1.93706 1.89428 1.89427 1.85603 2.16528 2.11111 2.00680 1.93956 1.93848 1.93974 1.88703 1.86934 1.88707 2.03588 2.00933 2.23790 -0.00006 -3.14157 0.00003 -3.14157 3.13901 -0.00231 3.13439 0.00515 -3.14130 0.00003 0.00014 3.14148 3.14154 -0.00013 0.00006 3.14158 -3.14150 0.00010 -0.00004 3.14156 3.14149 -0.00106 0.00016 3.14080 -0.00030 3.14118 -3.14088 0.00059 0.00126 -3.13983 -3.14133 0.00077 3.14151 0.00003 0.00001 -3.14147 0.00021 -3.14127 -3.14150 0.00020 0.00082 2.09960 -2.09791 -3.14065 -1.04187 1.04381 0.00001 -3.14158 -3.14159 0.00000 -3.14137 -1.02976 1.03023 0.00023 2.11184 -2.11136 0.00198 -3.14009 -3.14012 0.00101 1.03984 3.14134 -1.04017 -2.10125 0.00025 2.10192 -0.00508 -3.13261 3.13696 0.00943 -0.00072 -0.00057 0.00005 -0.00024 -0.00018 -0.00004 0.00076 0.00016 -0.00003 0.00017 0.00019 0.00013 0.00018 0.00022 0.00043 0.00016 0.00006 0.00011 0.00008 0.00005 0.00011 0.00008 0.00008 0.00016 0.00006 0.00006 0.00042 0.00007 0.00006 0.00014 0.00004 0.00050 0.00008 -0.00006 0.00008 -0.00002 -0.00016 0.00010 0.00006 0.00009 -0.00005 -0.00004 -0.00024 0.00032 -0.00008 -0.00003 0.00024 -0.00021 -0.00027 0.00025 0.00002 0.00001 0.00005 -0.00007 -0.00004 -0.00024 0.00029 0.00003 0.00017 -0.00020 0.00005 0.00002 0.00003 -0.00005 -0.00005 -0.00001 0.00002 0.00006 0.00006 -0.00005 -0.00005 -0.00004 -0.00001 0.00014 -0.00013 0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00011 0.00008 0.00037 -0.00025 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00001 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00013 -0.00013 -0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00028 -0.00041 0.00027 -0.00043 -0.00099 -0.00144 0.00105 -0.00352 0.00009 0.00001 0.00057 -0.00038 -0.00042 -0.00004 0.00112 -0.00018 0.00051 0.00007 0.00085 -0.00010 -0.00010 -0.00041 0.00001 -0.00003 0.00011 -0.00001 -0.00001 0.00011 0.00002 0.00002 0.00175 0.00002 -0.00003 0.00018 -0.00004 0.00033 0.00053 -0.00003 0.00029 -0.00026 -0.00009 -0.00037 0.00046 -0.00027 0.00011 0.00016 0.00009 0.00034 -0.00042 0.00025 0.00049 -0.00074 -0.00030 0.00029 0.00001 0.00003 0.00042 -0.00045 -0.00036 -0.00041 0.00077 0.00014 0.00031 -0.00045 0.00052 -0.00014 -0.00014 -0.00027 -0.00027 0.00028 -0.00009 0.00026 0.00026 -0.00043 -0.00043 0.00043 -0.00038 0.00052 -0.00014 0.00015 -0.00004 0.00001 -0.00032 0.00057 -0.00036 0.00134 0.00046 -0.00179 0.00001 -0.00004 0.00002 -0.00002 0.00245 0.00219 0.00704 -0.00493 -0.00031 -0.00005 -0.00018 0.00007 0.00005 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-0.00015 0.00021 0.00020 -0.00011 -0.00011 -0.00006 0.00013 0.00013 0.00012 -0.00006 -0.00006 -0.00027 0.00023 0.00042 -0.00066 -0.00012 0.00003 -0.00015 0.00018 -0.00011 0.00018 -0.00061 -0.00044 0.00106 0.00007 0.00004 -0.00009 -0.00002 0.00016 0.00014 0.00036 -0.00028 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00001 0.00004 -0.00007 -0.00004 -0.00010 -0.00007 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00005 -0.00005 0.00015 0.00007 -0.00003 0.00017 0.00007 -0.00002 0.00007 -0.00002 -0.00003 0.00006 -0.00012 -0.00003 0.00006 -0.00012 -0.00006 -0.00003 -0.00009 -0.00006 -0.00018 -0.00001 0.00014 -0.00014 0.00002 0.00017 0.00024 -0.00047 0.00021 -0.00050 -0.00193 -0.00195 0.00043 -0.00203 -0.00029 -0.00020 0.00155 0.00017 -0.00042 0.00003 0.00078 0.00010 0.00043 0.00040 0.00093 0.00014 0.00012 -0.00025 0.00012 0.00011 0.00029 0.00017 0.00017 0.00045 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-0.00155 -0.00149 -0.00106 0.00039 0.00023 -0.00011 -0.00010 -0.00027 -0.00060 0.00512 -0.00917 0.00471 -0.00958 2.65764 2.69130 2.63585 2.76432 2.35512 2.67287 2.68521 2.76019 2.69610 2.70922 2.76223 2.67079 2.66025 2.86440 2.60836 2.84312 2.06941 2.61548 2.85920 2.05339 2.08142 2.08886 2.08887 2.08493 2.08678 2.08678 2.75007 2.06632 2.09034 2.08191 2.09034 1.84128 2.11548 2.05351 2.35456 1.87511 2.05523 2.13710 2.09085 2.08117 2.05430 2.14771 1.91035 2.18283 2.19000 2.00279 2.12984 2.15056 1.83959 2.22345 2.22014 2.14804 2.07072 2.06443 2.08499 2.09897 2.09923 1.95844 2.00511 2.31964 1.93946 1.93991 1.93991 1.88404 1.88399 1.87385 1.94236 1.93745 1.93744 1.89378 1.89377 1.85620 2.16513 2.11205 2.00600 1.93960 1.93846 1.93959 1.88689 1.86980 1.88689 2.03663 2.00937 2.23719 0.00003 -3.14158 -0.00004 3.14158 -3.14156 0.00001 -3.14143 -0.00004 3.14158 0.00001 -0.00002 3.14159 3.14157 -0.00001 -0.00001 -3.14159 3.14159 0.00003 -0.00002 -3.14158 -3.14157 0.00003 -0.00001 -3.14159 -0.00001 3.14159 3.14157 -0.00001 -0.00003 3.14157 3.14157 -0.00001 -3.14159 -0.00002 -0.00001 3.14155 0.00002 -3.14158 -3.14154 0.00004 0.00094 2.09955 -2.09760 -3.14068 -1.04208 1.04396 0.00004 -3.14159 -3.14158 -0.00003 -3.14141 -1.03014 1.03054 0.00022 2.11148 -2.11102 0.00000 3.14155 3.14158 -0.00006 1.04023 3.14157 -1.04029 -2.10135 -0.00001 2.10132 0.00004 3.14140 -3.14151 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000761 0.000162 0.009350 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296740e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 16 7 12 5 17 17 5 7 9 6 10 11 8 10 13 12 14 18 15 16 19 20 21 22 23 24 25 17 26 27 28 29 1.4074 1.4252 1.3946 1.4639 1.2464 1.4145 1.4201 1.4605 1.4269 1.4336 1.4613 1.4133 1.4075 1.5156 1.3798 1.5044 1.095 1.3842 1.513 1.0865 1.1013 1.1053 1.1053 1.1031 1.1042 1.1042 1.4544 1.0934 1.1061 1.1015 1.1061 -DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 5 5 5 7 2 2 4 5 5 10 1 1 4 7 7 10 4 4 12 6 6 8 6 6 15 1 1 9 8 8 8 20 20 21 9 9 9 23 23 24 11 11 17 11 11 11 27 27 28 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 17 7 9 9 4 6 6 10 11 11 4 8 8 10 13 13 12 14 14 8 18 18 15 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 27 28 29 28 29 29 3 15 15 105.4004 121.189 117.6774 134.8951 107.4275 117.7884 122.4419 119.7697 119.2351 117.7062 123.0587 109.5131 124.9911 125.4958 114.7401 121.9683 123.2916 105.4373 127.3459 127.2168 123.0819 118.6101 118.308 119.4745 120.3251 120.2004 112.2217 114.809 132.9693 111.1012 111.145 111.1452 107.969 107.9659 107.351 111.2869 110.9854 110.9855 108.5344 108.5335 106.3429 124.0615 120.9575 114.9811 111.1287 111.0666 111.1389 108.1188 107.1054 108.1211 116.6472 115.1262 128.2221 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 7 7 17 17 5 5 7 7 9 9 5 5 9 9 5 5 7 7 2 2 4 4 5 5 11 11 5 5 10 10 1 1 4 4 7 7 13 13 7 7 7 10 10 10 4 4 14 14 4 4 4 12 12 12 6 6 16 16 6 6 6 15 15 15 11 11 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 15 15 15 7 7 12 12 5 5 17 17 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 4 8 9 19 4 6 3 15 2 6 2 6 1 8 1 8 12 14 12 14 10 11 10 11 8 18 8 18 15 16 15 16 10 13 10 13 6 18 6 18 20 21 22 20 21 22 1 19 1 19 23 24 25 23 24 25 17 26 17 26 27 28 29 27 28 29 2 3 2 -0.0032 -179.9987 0.0016 180.0015 -180.1478 -0.1326 -180.4127 0.2953 180.0168 0.0019 0.0082 179.9933 179.9972 -0.0073 0.0036 -180.0009 180.0055 0.006 -0.0025 -180.002 -180.0061 -0.0607 0.0094 -180.0452 -0.0171 179.9764 180.0406 0.0341 0.072 180.1008 180.0152 0.0439 -180.0046 0.002 0.0005 180.0071 0.0118 -179.9817 -179.9949 0.0117 0.0467 120.2984 -120.2011 -179.9461 -59.6945 59.806 0.0006 -179.9994 -179.9999 0.0002 -179.9872 -59.0011 59.0276 0.0133 120.9995 -120.9718 0.1134 180.0863 180.0846 0.0576 59.5785 179.9855 -59.5976 -120.3925 0.0145 120.4313 -0.291 180.5145 -180.2655 -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 = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683840 0.000000 6.969779 2.286267 0.000000 2.258352 2.427213 4.713462 0.000000 3.565393 1.412724 3.573521 1.406626 0.000000 4.128436 2.445664 4.088886 2.442382 1.404239 0.000000 1.362437 3.685007 5.942276 1.388947 2.396358 2.775032 0.000000 2.451133 4.239059 6.320499 2.453415 2.826460 2.458461 1.391149 0.000000 2.249746 3.123951 5.278513 1.420023 2.622970 3.835151 2.239913 3.586381 0.000000 3.673523 3.717312 5.493584 2.795385 2.416531 1.405615 2.376849 1.402488 4.178520 0.000000 5.597427 2.823751 3.574098 3.773848 2.471779 1.472309 4.246851 3.819675 5.088313 2.528272 0.000000 1.358596 4.407876 6.619903 2.238139 3.637116 4.594585 2.184822 3.535561 1.375676 4.526969 5.990032 0.000000 3.005186 5.729126 7.787807 3.826695 4.316459 3.815711 2.533884 1.490143 4.751907 2.509141 5.036377 4.326314 0.000000 3.673983 3.189310 4.924026 2.595852 3.338175 4.720185 3.680704 4.977649 1.475136 5.367467 5.728580 2.542956 6.209581 0.000000 6.299952 2.429239 2.353961 4.203295 2.796778 2.427221 5.018342 4.885620 5.312314 3.724999 1.340150 6.426456 6.215837 5.607810 0.000000 6.543519 4.325357 4.825375 5.017547 3.845965 2.575610 5.186320 4.391459 6.400190 2.989345 1.501606 7.149879 5.281146 7.166053 2.471593 0.000000 5.961101 1.384897 1.225830 3.712477 2.448971 2.863124 4.844740 5.123239 4.508581 4.267757 2.472362 5.779836 6.579931 4.478036 1.470898 3.852149 0.000000 4.571670 4.607856 6.140061 3.883989 3.408945 2.168056 3.358325 2.137092 5.261767 1.088741 2.768856 5.538902 2.677927 6.453873 4.095850 2.635466 4.931195 0.000000 2.067469 5.381407 7.533009 3.310353 4.700591 5.674061 3.180129 4.465795 2.262525 5.551793 7.069836 1.080542 5.046138 3.023649 7.479381 8.225180 6.764290 6.533272 0.000000 2.592450 6.229522 8.403632 4.051250 4.843344 4.610601 2.663137 2.153363 4.675947 3.427783 5.936815 3.948060 1.094502 6.149330 7.037714 6.312107 7.229336 3.744937 4.472184 0.000000 3.749676 6.189008 8.149085 4.450906 4.800622 4.146359 3.242996 2.132170 5.425173 2.813107 5.222508 5.041150 1.094887 6.857113 6.449744 5.282221 6.937307 2.721133 5.750199 1.768749 0.000000 3.749272 6.188805 8.149418 4.450394 4.800328 4.146442 3.242582 2.132174 5.424620 2.813474 5.223021 5.040729 1.094909 6.856556 6.450451 5.282913 6.937756 2.721985 5.749815 1.768825 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13224 0.85938 0.95129 0.86367 1.15017 1.08844 1.23790 0.27233 0.18389 0.44309 1.13228 0.85935 0.94642 0.88349 1.03404 1.18824 1.23490 0.14338 0.34580 0.45249 1.13249 0.85918 0.97551 0.84604 1.18398 1.18760 1.02180 0.33017 0.29617 0.36817 1.17414 0.81376 0.74798 0.41943 0.92760 0.92890 0.84017 0.00139 -0.07852 0.23529 1.17434 0.81368 0.76267 0.36885 0.87331 0.84041 0.84527 0.00909 0.07642 0.19648 1.17422 0.81380 0.74641 0.44652 0.91892 0.91728 0.82072 -0.09764 -0.29363 0.23046 1.17425 0.81367 0.76695 0.32481 0.76566 0.98065 0.86357 0.08997 0.06455 0.19922 1.17429 0.81389 0.75208 0.36298 0.93019 0.91104 0.78279 -0.18460 -0.17475 0.21223 1.17427 0.81391 0.75227 0.33893 0.89885 0.92678 0.81115 -0.10762 -0.11444 0.21934 1.17429 0.81390 0.74238 0.61248 0.91927 0.93814 0.78906 0.10739 0.20913 0.25721 1.17442 0.81381 0.76282 0.34706 0.91598 0.93845 0.72677 -0.16107 -0.09209 0.20516 1.17436 0.81399 0.76767 0.50918 0.99539 0.73041 0.85925 0.15302 0.09936 0.23633 1.17412 0.81430 0.72333 0.72248 0.92752 0.90294 0.93430 0.21906 0.19323 0.21618 1.17412 0.81431 0.72456 0.70480 0.94318 0.87789 0.94388 0.21031 0.16002 0.23216 1.17430 0.81397 0.74916 0.57496 0.95807 0.89841 0.79781 0.22084 0.08270 0.24637 1.17414 0.81427 0.72379 0.73027 0.93387 0.88869 0.93350 0.24089 0.16498 0.21136 1.17449 0.81391 0.79865 0.21972 0.79215 0.93376 0.77106 0.10587 0.12305 0.16054 0.51905 0.22440 0.51474 0.20858 0.51190 0.23336 0.51160 0.25414 0.51159 0.25412 0.51436 0.26528 0.51024 0.24160 0.51025 0.24160 0.51386 0.22458 0.51076 0.24857 0.51268 0.24316 0.51081 0.24848 -2.6628 -4.3705 -0.0011 5.1178 -100.1730 -93.5840 -99.5900 -18.8211 0.0017 -0.0023 -2.3907 4.1983 -1.8077 -18.8211 0.0017 -0.0023 -33.2704 -22.0707 0.0054 -41.2069 -33.9504 -0.0085 3.3528 5.4374 -0.0020 0.0089 -3037.0110 -2035.9313 -120.9120 -233.4363 0.0572 -77.4151 0.0174 -0.0065 -0.0039 -885.2927 -549.9065 -359.9589 -0.0176 0.0186 22.6211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712180 0.000000 7.019228 2.309385 0.000000 2.309263 2.405240 4.714280 0.000000 3.625045 1.394603 3.585838 1.414526 0.000000 4.179695 2.473077 4.160974 2.457924 1.426934 0.000000 1.407385 3.691765 5.978647 1.420129 2.425656 2.782725 0.000000 2.501849 4.293649 6.416113 2.518892 2.899567 2.497855 1.413267 0.000000 2.328619 3.101964 5.247774 1.460541 2.655266 3.887767 2.322145 3.693927 0.000000 3.715362 3.763257 5.592138 2.829542 2.467728 1.433639 2.375583 1.407516 4.254473 0.000000 5.637589 2.856862 3.677587 3.774539 2.471939 1.461297 4.243614 3.843680 5.120786 2.544861 0.000000 1.425208 4.385697 6.596719 2.260500 3.664147 4.638071 2.253284 3.626432 1.379793 4.588656 6.016626 0.000000 3.025659 5.808441 7.920273 3.899519 4.414786 3.901736 2.561702 1.515565 4.854899 2.572906 5.117414 4.407948 0.000000 3.786701 3.167711 4.846108 2.657516 3.377135 4.782705 3.786681 5.108088 1.504440 5.461120 5.764712 2.584223 6.340438 0.000000 6.369171 2.463008 2.431497 4.220824 2.806407 2.458016 5.050532 4.955806 5.344323 3.787327 1.384184 6.460486 6.337232 5.625743 0.000000 6.598068 4.369811 4.943715 5.037340 3.865927 2.580120 5.195344 4.415985 6.454821 3.009060 1.512961 7.201078 5.373585 7.221766 2.512351 0.000000 6.064598 1.463890 1.246434 3.765203 2.490456 2.918565 4.915993 5.227644 4.565840 4.351453 2.507269 5.838507 6.719437 4.517368 1.454420 3.882436 0.000000 4.634123 4.647549 6.234792 3.924421 3.452111 2.181249 3.375405 2.154518 5.347155 1.095023 2.767685 5.621095 2.775247 6.550286 4.140377 2.631873 4.991750 0.000000 2.123991 5.361070 7.500778 3.338960 4.732359 5.723757 3.251869 4.560388 2.264544 5.619811 7.102136 1.086549 5.128344 3.057007 7.516142 8.283312 6.823877 6.625005 0.000000 2.569207 6.263154 8.484062 4.085948 4.903706 4.668451 2.665823 2.170610 4.735361 3.473428 5.992088 3.992573 1.101284 6.238525 7.126339 6.390900 7.333152 3.835776 4.520804 0.000000 3.786360 6.305219 8.325469 4.549851 4.930637 4.265520 3.291850 2.174201 5.551530 2.905530 5.340934 5.140392 1.105290 7.012398 6.610270 5.409528 7.112250 2.847185 5.847031 1.784806 0.000000 3.785352 6.305164 8.326648 4.549487 4.930671 4.265957 3.291307 2.174209 5.550835 2.906238 5.341970 5.139407 1.105296 7.011738 6.610953 5.411667 7.111644 2.848615 5.845877 1.784776 1.781014 0.000000 4.126868 4.267675 5.840463 3.546890 4.432969 5.814943 4.464506 5.853745 2.164484 6.376168 6.850646 2.740355 6.946148 1.103059 6.727653 8.293660 5.595589 7.471154 2.797762 6.683488 7.637763 7.636875 0.000000 4.390037 2.954241 4.374171 2.989859 3.412079 4.804504 4.217288 5.441271 2.161598 5.628119 5.631720 3.303682 6.742128 1.104216 5.348547 7.107809 4.164680 6.687402 3.817318 6.731183 7.491106 7.277413 1.791754 0.000000 4.389970 2.954915 4.372916 2.990021 3.412443 4.804876 4.217377 5.441400 2.161602 5.628331 5.631854 3.303543 6.742169 1.104220 5.348920 7.107416 4.166724 6.687539 3.817078 6.730919 7.278098 7.490755 1.791747 1.767705 0.000000 7.456717 3.436007 2.687396 5.313032 3.898922 3.462475 6.126226 5.946540 6.409734 4.697691 2.160659 7.548160 7.269867 6.597496 1.093372 2.732837 2.157304 4.877063 8.599165 8.112666 7.479630 7.480927 7.692304 6.259432 6.259235 0.000000 6.599344 4.879780 5.617544 5.256455 4.224531 2.890921 5.234344 4.318171 6.687536 2.984134 2.172339 7.316454 5.105601 7.559075 3.247473 1.106127 4.535424 2.422233 8.379691 6.146275 4.922116 5.236616 8.601741 7.598610 7.388188 3.504306 0.000000 7.620033 4.872423 4.932895 5.917228 4.639900 3.499369 6.212824 5.502385 7.285794 4.095027 2.168033 8.134017 6.473600 7.904970 2.610613 1.101481 4.065028 3.722002 9.220391 7.492270 6.484060 6.486251 8.998382 7.711459 7.710991 2.363320 1.787339 0.000000 6.600592 4.881079 5.620105 5.257874 4.225725 2.891213 5.235390 4.318525 6.689256 2.983969 2.172473 7.318072 5.105587 7.561015 3.247813 1.106133 4.535041 2.420987 8.381392 6.146878 5.233671 4.924170 8.603720 7.390710 7.600032 3.505227 1.779550 1.787370 0.000000 0.6614878 0.4246641 0.2598974 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7341 LenP2D= 24648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.048057119646 -764.944443770848 0.103613348798 -765.220322543449 -0.275878772602 -765.288422268636 -0.068099725186 -765.367208802322 -0.078786533686 -765.378037374692 -0.010828572370 -765.379693856725 -0.001656482033 -765.379896959692 -0.000203102967 -765.379917032362 -0.000020072670 -765.379918866622 -0.000001834261 -765.379959184117 -0.000040317495 -765.379959243648 -0.000000059531 -765.379959368403 -0.000000124755 -765.379959453130 -0.000000084727 -765.379959477570 -0.000000024440 -765.379959478749 -0.000000001178 -765.379959478794 -0.000000000045 -765.379959478807 -0.000000000013 -765.379959479 18 7.628550640082e+02 -4.111952684252e+03 1.420270266944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04762395e+00 -1.71949648e+00 -4.26228971e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031750088 -0.036696107 -0.000029060 -0.031488223 0.010389352 -0.000010015 0.013167681 0.040178499 -0.000051121 0.022340021 0.006657656 0.000013081 0.009869180 0.011827787 -0.000029151 0.016049457 -0.001098150 -0.000023363 0.011809010 -0.027702485 0.000015494 0.005546189 -0.012019140 0.000012738 -0.010729976 0.023435626 -0.000022073 -0.009961923 -0.007341472 0.000022422 -0.023025254 -0.024578999 -0.000003990 -0.001851176 0.031330950 0.000033634 -0.008988302 -0.002389047 -0.000015286 0.000500855 0.010717833 0.000004782 0.010498217 0.024941188 -0.000037522 0.002281895 -0.000371020 -0.000046422 0.020980141 -0.041777068 0.000124685 0.002565340 -0.003285977 0.000000296 -0.001978359 0.004590552 -0.000001172 -0.004737966 0.001270450 0.000002609 -0.000020754 -0.006082303 -0.003837863 -0.000032617 -0.006066859 0.003833654 -0.004514135 0.003564824 -0.000001947 0.005785555 0.002999449 0.002932198 0.005792857 0.003010770 -0.002935120 0.004858945 0.002863818 -0.000011106 -0.003642628 -0.005328344 -0.003858498 0.004345206 0.002330561 -0.000007158 -0.003669149 -0.005372345 0.003925271 0.041777068 0.012640229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.396797756059 -765.396909322316 -0.000111566257 -765.396830875332 0.000078446984 -765.396922910008 -0.000092034676 -765.396926836438 -0.000003926430 -765.396927071394 -0.000000234956 -765.396927088148 -0.000000016754 -765.396927089776 -0.000000001628 -765.396927089846 -0.000000000070 -765.396927089872 -0.000000000026 -765.396927089885 -0.000000000013 -765.396927090 11 7.617729804483e+02 -4.079950134363e+03 1.405021418093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85926 0.95670 0.89737 1.12328 1.05366 1.23903 0.29100 0.22112 0.45722 1.13239 0.85924 0.95229 0.90297 1.02746 1.16724 1.22622 0.18782 0.33133 0.45640 1.13254 0.85913 0.97908 0.85458 1.20825 1.13463 1.02948 0.35921 0.27253 0.37369 1.17422 0.81381 0.74446 0.47694 0.91625 0.90618 0.83399 -0.01577 -0.09573 0.24575 1.17437 0.81367 0.76502 0.37912 0.88104 0.84570 0.82072 0.00262 0.08952 0.19543 1.17425 0.81384 0.74377 0.46624 0.91170 0.90341 0.82529 -0.10866 -0.27333 0.23575 1.17438 0.81370 0.76519 0.40173 0.74717 0.96364 0.84242 0.08594 0.02427 0.20756 1.17433 0.81394 0.75030 0.39727 0.92154 0.89606 0.78322 -0.18823 -0.17155 0.21544 1.17435 0.81395 0.75186 0.37242 0.89139 0.90951 0.79796 -0.11075 -0.11544 0.21672 1.17433 0.81393 0.74246 0.62307 0.91377 0.92936 0.78181 0.10972 0.20637 0.26008 1.17447 0.81384 0.76269 0.39082 0.91581 0.92595 0.70994 -0.16829 -0.08750 0.20599 1.17445 0.81401 0.76689 0.53130 0.98473 0.70606 0.85235 0.14811 0.09629 0.24789 1.17416 0.81432 0.72158 0.73425 0.91578 0.89669 0.92881 0.21826 0.19827 0.21880 1.17417 0.81433 0.72329 0.72106 0.93753 0.86132 0.94048 0.20961 0.15891 0.23497 1.17431 0.81405 0.74696 0.56537 0.94914 0.88352 0.80895 0.20967 0.06458 0.26251 1.17417 0.81429 0.72235 0.74177 0.93023 0.88139 0.92802 0.24051 0.16446 0.21205 1.17462 0.81386 0.79981 0.25124 0.75791 0.92671 0.76302 0.11421 0.11011 0.16941 0.51639 0.23287 0.51145 0.21440 0.50873 0.23226 0.50741 0.25963 0.50740 0.25959 0.51064 0.27150 0.50594 0.24399 0.50593 0.24394 0.51006 0.23728 0.50616 0.25287 0.51031 0.24833 0.50614 0.25289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.231034 -0.243375 -0.203119 -0.000103 0.032785 0.307743 -0.026007 0.407682 0.298038 -0.554898 0.356277 -0.322085 -0.820929 -0.775654 -0.479071 -0.809232 0.119098 0.250738 0.274148 0.259012 0.232964 0.233007 0.217861 0.250073 0.250132 0.252657 0.240967 0.241361 0.240964 0.00000 -8.35251516e-01 -1.75849646e+00 2.86258326e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1230 -4.4697 0.0073 4.9482 -99.4199 -92.6764 -100.5793 -19.0713 0.0237 0.0213 -1.8613 4.8821 -3.0208 -19.0713 0.0237 0.0213 -21.3055 -24.8590 -0.0808 -44.4262 -33.4269 0.0199 3.9067 5.3946 0.0133 0.0837 -3056.3067 -2096.7324 -123.0269 -243.3091 -0.0093 -100.8819 0.0926 -0.2133 0.0671 -898.8454 -561.6249 -375.7358 0.2051 0.0843 18.0336 0 -765.3969271 4.366E-9 3.506E-4 -1.3838583,3.6297515,-2.2458932,-14.1790485,0.0176437,0.0158154 C01 [X(C14H12O3)] -0.8352515 -1.7584965 0.0028626 @ 0.001073590 0.000708689 0.000005920 0.000209123 -0.000004784 0.000314509 -0.000110309 -0.000135469 0.000631184 0.000436744 0.000556998 -0.000012470 0.000028639 -0.000209956 0.000150904 -0.000208607 0.000120854 -0.000020052 -0.001302607 -0.000687649 -0.000017242 -0.000064896 0.000223837 -0.000009070 0.000385045 0.000375573 0.000005362 0.000148824 -0.000159881 0.000001354 0.000326098 0.000061996 0.000064497 -0.000641097 -0.001071458 -0.000000074 0.000144808 -0.000156989 0.000003242 0.000043193 -0.000089753 -0.000002687 -0.000024062 -0.000413192 0.000478856 -0.000264632 -0.000124330 -0.000097673 -0.000160530 0.000643724 -0.001565367 -0.000035663 -0.000073913 0.000008650 0.000038615 0.000183761 -0.000001038 -0.000121780 -0.000008421 -0.000001120 -0.000028208 -0.000047404 -0.000069338 -0.000029353 -0.000047722 0.000070372 -0.000098254 0.000130976 -0.000000142 0.000027354 0.000067681 0.000044671 0.000028478 0.000066488 -0.000043500 0.000082813 0.000118583 0.000044863 -0.000008023 -0.000037709 -0.000047238 0.000134488 0.000004515 0.000008373 -0.000009791 0.000004953 0.000054254 216.1479999999999 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000107731 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16580.inp" -scrdir="/scratch/" chk=000107731-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001566 0.000350 0.009392 0.002509 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.496138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.7587803444 194 456 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712180 0.000000 7.019229 2.309385 0.000000 2.309264 2.405240 4.714280 0.000000 3.625046 1.394603 3.585837 1.414527 0.000000 4.179696 2.473077 4.160974 2.457924 1.426934 0.000000 1.407385 3.691765 5.978647 1.420129 2.425657 2.782725 0.000000 2.501849 4.293649 6.416113 2.518892 2.899567 2.497856 1.413267 0.000000 2.328619 3.101964 5.247774 1.460541 2.655266 3.887767 2.322145 3.693927 0.000000 3.715362 3.763257 5.592138 2.829542 2.467728 1.433639 2.375583 1.407517 4.254473 0.000000 5.637590 2.856863 3.677587 3.774539 2.471940 1.461297 4.243615 3.843681 5.120787 2.544861 0.000000 1.425207 4.385697 6.596719 2.260500 3.664147 4.638071 2.253283 3.626431 1.379793 4.588656 6.016627 0.000000 3.025660 5.808441 7.920274 3.899520 4.414787 3.901736 2.561703 1.515565 4.854899 2.572906 5.117414 4.407948 0.000000 3.786701 3.167710 4.846108 2.657516 3.377135 4.782705 3.786681 5.108087 1.504440 5.461119 5.764712 2.584224 6.340438 0.000000 6.369172 2.463009 2.431497 4.220825 2.806407 2.458016 5.050533 4.955806 5.344323 3.787327 1.384184 6.460487 6.337232 5.625743 0.000000 6.598068 4.369812 4.943715 5.037340 3.865927 2.580121 5.195345 4.415985 6.454822 3.009060 1.512961 7.201078 5.373584 7.221766 2.512351 0.000000 6.064598 1.463890 1.246434 3.765202 2.490455 2.918564 4.915993 5.227643 4.565840 4.351452 2.507269 5.838506 6.719436 4.517367 1.454420 3.882436 0.000000 4.634124 4.647550 6.234793 3.924421 3.452112 2.181250 3.375405 2.154518 5.347156 1.095023 2.767685 5.621095 2.775247 6.550286 4.140378 2.631873 4.991750 0.000000 2.123991 5.361069 7.500779 3.338960 4.732359 5.723756 3.251868 4.560387 2.264544 5.619810 7.102137 1.086548 5.128345 3.057007 7.516142 8.283312 6.823876 6.625005 0.000000 2.569207 6.263154 8.484062 4.085949 4.903707 4.668452 2.665823 2.170611 4.735361 3.473429 5.992089 3.992573 1.101285 6.238525 7.126339 6.390900 7.333151 3.835776 4.520803 0.000000 3.786361 6.305219 8.325469 4.549851 4.930638 4.265520 3.291851 2.174201 5.551530 2.905530 5.340935 5.140392 1.105290 7.012398 6.610271 5.409528 7.112249 2.847185 5.847030 1.784806 0.000000 3.785353 6.305164 8.326648 4.549487 4.930672 4.265958 3.291307 2.174209 5.550835 2.906239 5.341970 5.139406 1.105296 7.011738 6.610953 5.411667 7.111643 2.848615 5.845876 1.784776 1.781014 0.000000 4.126867 4.267675 5.840464 3.546890 4.432969 5.814943 4.464505 5.853745 2.164484 6.376168 6.850647 2.740355 6.946148 1.103059 6.727653 8.293661 5.595589 7.471155 2.797762 6.683488 7.637763 7.636875 0.000000 4.390037 2.954240 4.374171 2.989858 3.412078 4.804503 4.217287 5.441270 2.161598 5.628118 5.631720 3.303682 6.742128 1.104216 5.348547 7.107810 4.164680 6.687402 3.817318 6.731183 7.491105 7.277413 1.791754 0.000000 4.389971 2.954915 4.372916 2.990021 3.412443 4.804876 4.217377 5.441400 2.161602 5.628331 5.631855 3.303544 6.742169 1.104219 5.348920 7.107417 4.166723 6.687540 3.817078 6.730919 7.278099 7.490755 1.791747 1.767705 0.000000 7.456718 3.436008 2.687396 5.313032 3.898921 3.462475 6.126226 5.946541 6.409734 4.697691 2.160659 7.548160 7.269866 6.597496 1.093372 2.732838 2.157304 4.877064 8.599165 8.112667 7.479630 7.480928 7.692304 6.259431 6.259235 0.000000 6.599345 4.879780 5.617544 5.256455 4.224531 2.890920 5.234344 4.318171 6.687536 2.984134 2.172339 7.316454 5.105601 7.559075 3.247473 1.106126 4.535423 2.422234 8.379690 6.146276 4.922116 5.236616 8.601741 7.598609 7.388188 3.504306 0.000000 7.620034 4.872424 4.932895 5.917228 4.639900 3.499369 6.212825 5.502385 7.285794 4.095027 2.168033 8.134017 6.473599 7.904970 2.610613 1.101481 4.065028 3.722002 9.220390 7.492270 6.484060 6.486251 8.998382 7.711459 7.710992 2.363320 1.787339 0.000000 6.600593 4.881079 5.620105 5.257874 4.225725 2.891213 5.235391 4.318526 6.689256 2.983969 2.172472 7.318072 5.105587 7.561015 3.247812 1.106133 4.535040 2.420988 8.381392 6.146878 5.233671 4.924170 8.603721 7.390710 7.600032 3.505227 1.779550 1.787369 0.000000 C14H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,13,14,10,15,12,11,8,9,6,17,4,7,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:29OOO1C3C3C3C3C3C3C3C3C3CCC3CC3HHHHHHHHHHHH/rB:;;;s2s4;s5;s1s4;s7;s4;s6s8;s6;s1s9;s8;s9;s11;s11;s2s3s15;s10;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6614878 0.4246640 0.2598974 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= 8001 NPrTT= 41434 LenC2= 7341 LenP2D= 24648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.090031484874 -765.166778940345 -0.076747455471 -765.170075180537 -0.003296240192 -764.904528028359 0.265547152177 -765.380339078562 -0.475811050203 -765.386154441302 -0.005815362740 -765.396158536309 -0.010004095007 -765.396841515328 -0.000682979019 -765.396859034875 -0.000017519547 -765.396869017568 -0.000009982693 -765.396930173622 -0.000061156054 -765.396929682353 0.000000491269 -765.396930476199 -0.000000793846 -765.396930471913 0.000000004286 -765.396930540075 -0.000000068161 -765.396930543505 -0.000000003431 -765.396930543710 -0.000000000205 -765.396930543700 0.000000000010 -765.396930543736 -0.000000000036 -765.396930544 19 7.617729408837e+02 -4.079949996714e+03 1.405021344942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 7.58D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 2.07D+02 3.33D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 1.23D+00 1.10D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 7.10D-04 2.08D-03. 65 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.61D-07 2.75D-05. 15 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 1.69D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 3.48D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.354 -7.908 198.043 -0.009 -0.023 76.461 509.945 -62.447 408.605 0.035 -0.154 121.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.100S Tue Aug 1 05:06:19 2017 -18.83520 -18.82137 -18.75352 -10.02829 -9.98990 -9.97488 -9.96170 -9.95537 -9.93683 -9.93641 -9.93129 -9.93064 -9.92432 -9.92390 -9.91508 -9.90351 -9.89709 -1.02236 -1.01165 -0.94365 -0.80637 -0.77228 -0.75436 -0.70848 -0.68810 -0.66966 -0.64378 -0.63820 -0.59772 -0.56893 -0.56384 -0.53019 -0.48253 -0.47835 -0.47670 -0.44797 -0.42426 -0.40919 -0.40517 -0.39956 -0.39058 -0.38990 -0.37960 -0.37886 -0.37177 -0.36561 -0.36146 -0.35876 -0.35143 -0.33780 -0.33662 -0.33482 -0.31833 -0.29846 -0.29814 -0.26530 -0.25232 -0.22839 -0.21724 -0.19744 -0.09680 -0.06296 -0.03394 0.00256 0.03925 0.04927 0.05547 0.07405 0.09628 0.09720 0.10878 0.11170 0.11386 0.12267 0.13681 0.14081 0.14379 0.14602 0.15085 0.15098 0.15985 0.17099 0.17521 0.17650 0.18196 0.20231 0.21715 0.22381 0.22516 0.23104 0.23545 0.24533 0.24686 0.24894 0.25343 0.26602 0.26799 0.27661 0.28296 0.28877 0.30105 0.31653 0.32394 0.32484 0.33107 0.33851 0.35324 0.35541 0.36683 0.37100 0.37884 0.38350 0.39536 0.39763 0.40824 0.41406 0.41448 0.42622 0.43726 0.45144 0.46477 0.47455 0.48995 0.49145 0.51461 0.51636 0.52809 0.55475 0.56820 0.56999 0.59712 0.61634 0.63465 0.64114 0.65660 0.68121 0.73639 0.74917 0.76128 0.76816 0.78879 0.81873 0.82562 0.84430 0.85305 0.88322 0.89125 0.89499 0.90869 0.93588 0.95130 0.98811 0.99860 1.01944 1.02478 1.05150 1.05973 1.06504 1.06564 1.07899 1.09117 1.10650 1.11306 1.13601 1.15783 1.17896 1.19639 1.25072 1.26514 1.30008 1.30387 1.31915 1.33397 1.40338 1.69482 1.75262 1.76791 22.26214 22.45905 22.48747 22.51251 22.55615 22.60524 22.60989 22.62053 22.63210 22.66974 22.68769 22.74009 22.75595 22.80299 41.51174 41.53135 41.55814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.231036 -0.243371 -0.203125 -0.000093 0.032755 0.307769 -0.025985 0.407641 0.298018 -0.554879 0.356257 -0.322075 -0.820930 -0.775655 -0.479060 -0.809229 0.119104 0.250738 0.274146 0.259013 0.232966 0.233010 0.217863 0.250074 0.250133 0.252658 0.240967 0.241362 0.240964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.231036 -0.243371 -0.203125 -0.000093 0.032755 0.307769 -0.025985 0.407641 0.298018 -0.304141 0.356257 -0.047929 -0.095942 -0.057585 -0.226402 -0.085935 0.119104 0.00000 -8.48624956e-01 1.75208924e+00 -2.86277318e-03 2.34353936e+02 -7.90833413e+00 1.98042513e+02 -8.61639856e-03 -2.32041690e-02 7.64614460e+01 -94.5929 -13.3411 -8.5965 -4.1083 -0.0013 -0.0009 -0.0005 57.2803 93.6685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -94.5823 57.2594 93.6622 115.7567 133.5551 150.9054 163.8680 180.1367 206.5883 217.9226 261.5778 275.9277 299.8841 308.0442 384.3730 385.5403 398.6673 477.0878 517.5785 526.6190 541.6379 545.1972 566.6467 616.6290 637.9417 651.4711 689.4099 704.0074 749.9445 768.4191 775.8234 780.8465 865.3726 882.6584 887.0352 928.0249 996.2927 1002.0814 1014.3574 1037.4151 1044.1038 1045.4872 1045.5705 1061.9269 1114.9962 1156.2401 1205.7339 1208.9545 1247.3764 1278.5395 1319.0116 1375.2113 1394.6543 1398.0504 1402.6925 1412.6962 1431.0597 1460.8661 1465.7453 1466.2943 1468.6666 1471.2954 1478.0535 1484.0634 1580.1724 1590.7255 1608.6801 1623.6559 1688.1653 2982.3111 2987.9097 2994.0968 3059.3693 3064.9161 3077.6816 3097.1412 3103.8445 3107.0871 3148.0033 3172.1283 3256.7824 1.0164 4.5881 3.5859 3.4027 1.1693 4.2304 1.7692 3.7971 1.6875 2.8639 4.9105 3.4199 4.0499 4.5369 4.9565 5.1423 8.8153 5.2665 5.5187 3.9337 4.0965 4.5192 6.2330 3.6746 4.1468 5.2929 6.2779 5.1872 8.7012 1.8643 7.4474 2.8065 1.3759 1.4120 5.7893 5.3231 1.7453 1.5750 1.8823 2.8722 1.4914 1.5586 1.5124 6.6402 4.4936 3.5374 3.2008 2.0375 1.4319 2.0894 3.1932 4.5061 1.3217 1.2986 3.3621 1.3337 4.4742 1.0423 1.3409 1.0462 1.1592 1.3586 1.0458 2.0663 5.5664 6.3491 8.5895 8.0265 10.4652 1.0380 1.0380 1.0366 1.0969 1.0980 1.0976 1.1005 1.0986 1.0982 1.0907 1.0918 1.1003 0.0054 0.0089 0.0185 0.0269 0.0123 0.0568 0.0280 0.0726 0.0424 0.0801 0.1980 0.1534 0.2146 0.2537 0.4315 0.4503 0.8255 0.7063 0.8710 0.6428 0.7081 0.7914 1.1792 0.8232 0.9943 1.3235 1.7580 1.5147 2.8833 0.6486 2.6411 1.0082 0.6071 0.6482 2.6838 2.7011 1.0207 0.9318 1.1411 1.8212 0.9579 1.0038 0.9741 4.4118 3.2915 2.7863 2.7416 1.7546 1.3127 2.0123 3.2732 5.0210 1.5147 1.4954 3.8974 1.5682 5.3985 1.3106 1.6973 1.3253 1.4731 1.7328 1.3461 2.6813 8.1891 9.4657 13.0966 12.4670 17.5722 5.4394 5.4599 5.4750 6.0490 6.0769 6.1255 6.2195 6.2357 6.2467 6.3683 6.4726 6.8762 0.1522 3.6757 0.1419 4.3362 0.0001 2.6584 0.2976 0.5366 2.7805 1.0730 0.0824 0.3997 0.2317 0.0116 0.0669 3.3274 6.3748 8.2262 4.2928 1.5731 8.3024 3.1113 5.9947 8.3056 13.3901 1.3851 8.9752 1.4932 38.7776 29.5923 2.9919 5.2998 1.3386 40.8245 33.9247 35.6530 3.9398 6.6655 15.9282 26.8805 1.1360 16.9448 2.4659 71.6740 9.1493 19.6448 5.5586 5.8793 11.3381 15.0380 24.6280 59.6087 16.3061 9.2048 52.2418 11.5666 43.0998 14.6470 0.0829 16.1762 26.0356 1.5762 16.3998 33.1530 23.3464 14.2070 106.6450 9.1987 564.3802 12.5010 31.8836 20.5654 12.1662 16.7433 11.3983 22.9369 22.4217 5.6328 7.2773 2.3983 0.5017 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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