Gaussian 09 GINC-KIMIK2063 CBGUSER 000259290 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8870.inp" -scrdir="/scratch/" chk=000259290.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259290 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 12 12 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 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 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 14 3 4 9 6 7 5 10 8 12 11 14 8 18 19 13 20 15 21 13 22 16 23 24 17 16 25 26 27 28 29 1.2105 1.4183 1.4586 1.4192 1.4245 1.4487 1.4144 1.421 1.447 1.4204 1.3861 1.502 1.3559 1.0941 1.0906 1.3816 1.0924 1.3812 1.0909 1.4105 1.09 1.3808 1.0893 1.089 1.5028 1.4143 1.089 1.0888 1.0981 1.0977 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 5 4 4 8 3 3 11 3 3 8 5 5 7 2 2 13 4 4 15 6 6 13 5 5 16 9 9 11 1 1 6 10 10 16 12 12 15 14 14 14 27 27 28 2 2 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 9 9 6 7 7 5 10 10 8 12 12 11 14 14 8 18 18 7 19 19 13 20 20 15 21 21 13 22 22 16 23 23 11 24 24 6 17 17 16 25 25 15 26 26 27 28 29 28 29 29 119.6082 119.0779 121.3135 119.1288 119.1697 121.7014 119.3863 121.9937 118.6199 119.534 119.8204 120.645 120.4534 120.5934 118.9525 121.1947 118.0512 120.7341 121.0878 117.8623 121.0489 120.9553 119.0788 119.9655 120.8393 119.1618 119.9989 120.2971 120.73 118.9719 120.4236 119.0784 120.4979 120.0554 120.574 119.3704 122.6656 121.8315 115.5011 120.3016 120.4635 119.2348 119.9951 120.6592 119.3457 111.4317 112.2681 110.9839 107.3313 106.7376 107.8274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 5 5 4 4 12 12 4 4 8 8 3 3 14 14 3 3 11 11 3 3 18 18 2 2 20 20 4 4 21 21 6 6 22 22 5 5 23 23 1 1 1 6 6 6 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 6 7 6 7 5 10 5 10 13 20 13 20 11 14 11 14 8 18 8 18 8 12 8 12 15 21 15 21 7 19 7 19 16 23 16 23 13 22 13 22 1 17 1 17 5 19 5 19 11 24 11 24 16 25 16 25 9 24 9 24 15 26 15 26 27 28 29 27 28 29 12 26 12 26 178.3704 -1.5579 -1.87 178.2017 0.7304 -179.1398 -179.0237 1.1061 0.5396 -179.2577 -179.7051 0.4977 1.9161 -178.4029 -178.1575 1.5236 1.2224 -177.161 -178.704 2.9126 0.4636 -179.8019 -179.6618 0.0727 179.7973 -0.218 -0.0739 179.9108 -0.8323 178.8046 179.4354 -0.9276 -0.0198 -179.9689 179.7118 -0.2374 -0.5988 179.0349 179.715 -0.6513 -51.606 127.9046 128.0798 -52.4096 -0.0158 -179.6411 178.3244 -1.301 0.7929 -179.3759 -179.4116 0.4196 0.0212 179.9934 -179.9634 0.0089 -0.7676 179.3991 179.5922 -0.241 -0.0341 -179.9887 179.9143 -0.0402 -102.9142 136.6515 15.896 77.5707 -42.8636 -163.619 0.0337 179.9888 -179.9389 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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= 7330 LenP2D= 24844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.08D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00546 0.01553 0.01586 0.01603 0.01679 0.01737 0.01752 0.01779 0.01912 0.01982 0.01987 0.02016 0.02036 0.02043 0.02076 0.02099 0.02112 0.02132 0.02149 0.02203 0.02217 0.02248 0.03503 0.06929 0.07357 0.13787 0.15152 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16044 0.16081 0.16177 0.16329 0.21931 0.22066 0.22454 0.22533 0.23344 0.23815 0.24479 0.24746 0.24825 0.25263 0.25743 0.31937 0.33057 0.33567 0.33823 0.33950 0.34378 0.34568 0.34721 0.34757 0.34783 0.34899 0.34928 0.34942 0.35004 0.36005 0.36795 0.37552 0.39097 0.39714 0.40048 0.40662 0.42122 0.43093 0.43479 0.44616 0.47087 0.47231 0.48097 0.49304 0.52195 0.67018 0.87565 RFO step: Lambda=-2.46104245D-07. 1 2 0.00082281 0.00000078 0.00000073 0.00000034 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 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 2.39924 2.74039 2.77526 2.69622 2.75052 2.73874 2.72228 2.70289 2.72357 2.70151 2.67157 2.84901 2.61294 2.06038 2.07268 2.64449 2.06638 2.64879 2.06741 2.67239 2.06538 2.64310 2.07184 2.06894 2.89870 2.69250 2.07027 2.06972 2.08924 2.08844 2.07922 2.09722 2.07669 2.10927 2.08091 2.06581 2.13647 2.07898 2.14920 2.05500 2.07898 2.09589 2.10832 2.07502 2.15873 2.04943 2.11584 2.05723 2.11012 2.12955 2.06395 2.08968 2.11894 2.09478 2.06946 2.11875 2.10108 2.06335 2.12308 2.09312 2.06699 2.10941 2.07113 2.10264 2.09172 2.09789 2.09357 2.15386 2.05656 2.07276 2.10279 2.09004 2.09035 2.08452 2.10376 2.09491 1.94888 1.95148 1.87927 1.88261 1.89891 1.90177 3.13848 -0.00151 -0.00291 3.14030 -0.00013 -3.14112 3.14125 0.00026 0.00154 -3.14014 -3.13984 0.00167 0.00169 -3.13954 -3.14158 0.00037 0.00207 -3.13798 -3.13786 0.00527 0.00127 -3.14067 -3.14090 0.00035 3.14054 -0.00076 -0.00045 3.14144 -0.00075 3.14029 3.14119 -0.00096 0.00001 -3.14109 3.14125 0.00015 0.00095 3.14117 -3.14098 -0.00076 -0.02565 3.11722 3.11630 -0.02401 -0.00096 3.14120 3.13905 -0.00198 0.00109 -3.14109 -3.14042 0.00059 0.00020 -3.14149 3.14150 -0.00019 -0.00238 3.13980 3.14057 -0.00043 -0.00027 -3.14147 3.14082 -0.00037 -2.06643 2.10552 0.01702 1.07396 -1.03728 -3.12578 0.00017 3.14137 -3.14132 -0.00013 0.00005 0.00002 0.00002 0.00001 -0.00016 -0.00007 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00002 -0.00004 0.00006 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00016 0.00011 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00011 0.00004 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00001 0.00004 -0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00018 0.00012 0.00003 -0.00002 -0.00011 -0.00020 0.00014 -0.00004 -0.00008 -0.00004 -0.00001 0.00000 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00015 -0.00007 -0.00001 -0.00001 -0.00012 0.00008 -0.00007 0.00001 -0.00008 0.00008 -0.00003 -0.00003 0.00006 -0.00001 0.00007 -0.00006 -0.00006 -0.00002 0.00008 0.00012 -0.00019 0.00007 0.00005 0.00027 -0.00033 0.00004 0.00011 -0.00015 0.00009 0.00000 -0.00009 0.00006 0.00005 -0.00011 -0.00007 0.00000 0.00007 0.00004 0.00002 -0.00006 -0.00002 -0.00007 0.00010 -0.00022 0.00003 0.00019 -0.00002 -0.00009 0.00011 -0.00001 -0.00009 0.00010 0.00069 -0.00083 0.00007 -0.00005 0.00012 0.00002 0.00004 -0.00008 0.00005 -0.00006 0.00002 0.00005 0.00000 0.00004 0.00016 0.00031 0.00018 0.00032 -0.00018 -0.00065 -0.00006 -0.00053 0.00011 -0.00007 -0.00002 -0.00019 0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00008 0.00005 0.00011 0.00001 0.00016 0.00005 0.00021 0.00002 0.00004 -0.00003 -0.00001 0.00011 0.00043 0.00054 0.00086 0.00224 0.00102 0.00178 0.00056 -0.00007 -0.00023 0.00011 -0.00005 -0.00025 -0.00015 -0.00039 -0.00029 0.00001 0.00002 -0.00006 -0.00004 0.00011 0.00001 -0.00021 -0.00030 0.00004 0.00003 0.00002 0.00001 -0.00331 -0.00314 -0.00272 -0.00216 -0.00200 -0.00157 -0.00005 -0.00005 -0.00007 -0.00006 -0.00010 -0.00002 0.00000 0.00002 -0.00021 0.00002 0.00001 0.00002 0.00009 -0.00002 -0.00006 -0.00005 -0.00005 0.00006 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00014 -0.00003 0.00000 0.00001 -0.00008 0.00014 0.00012 -0.00003 -0.00003 0.00006 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00008 -0.00015 0.00006 0.00004 -0.00004 0.00001 -0.00005 0.00005 0.00000 -0.00003 -0.00006 0.00009 0.00000 -0.00007 0.00007 -0.00007 -0.00004 0.00011 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00012 -0.00010 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00033 0.00023 0.00019 -0.00001 -0.00013 -0.00066 -0.00020 0.00002 -0.00011 0.00011 0.00019 0.00024 0.00010 0.00015 0.00037 0.00007 0.00045 0.00016 -0.00025 0.00062 -0.00048 0.00039 -0.00031 0.00006 -0.00008 0.00028 -0.00013 0.00000 -0.00018 -0.00005 0.00005 0.00009 0.00010 0.00015 -0.00016 -0.00028 -0.00028 -0.00040 0.00001 -0.00011 0.00013 0.00002 0.00037 0.00057 -0.00044 -0.00024 0.00026 0.00011 0.00111 0.00097 0.00038 0.00050 0.00001 0.00013 -0.00026 -0.00047 0.00003 -0.00018 -0.00010 -0.00002 -0.00015 -0.00007 -0.00012 0.00010 -0.00032 -0.00010 0.00000 -0.00001 0.00011 0.00011 -0.00035 -0.00075 -0.00020 -0.00022 -0.00061 -0.00006 0.00005 0.00006 -0.00003 -0.00002 0.00007 0.00010 0.00003 0.00001 -0.00032 -0.00018 0.00015 -0.00002 0.00001 -0.00006 -0.00007 -0.00005 0.00004 0.00005 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00029 -0.00009 -0.00002 0.00000 -0.00020 0.00022 0.00005 -0.00002 -0.00011 0.00013 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00006 -0.00005 0.00011 0.00020 -0.00034 0.00014 0.00009 0.00023 -0.00032 -0.00001 0.00016 -0.00015 0.00006 -0.00006 0.00000 0.00006 -0.00002 -0.00003 -0.00014 -0.00003 0.00017 0.00005 0.00006 -0.00011 -0.00001 -0.00008 0.00009 -0.00025 0.00015 0.00009 -0.00004 -0.00007 0.00011 0.00002 -0.00013 0.00011 0.00102 -0.00060 0.00026 -0.00006 -0.00002 -0.00064 -0.00016 -0.00006 -0.00006 0.00004 0.00021 0.00030 0.00011 0.00019 0.00053 0.00038 0.00063 0.00048 -0.00043 -0.00003 -0.00053 -0.00014 -0.00020 -0.00001 -0.00010 0.00009 -0.00011 -0.00003 -0.00019 -0.00012 0.00007 0.00017 0.00015 0.00026 -0.00015 -0.00011 -0.00023 -0.00019 0.00002 -0.00007 0.00010 0.00001 0.00048 0.00100 0.00010 0.00062 0.00249 0.00114 0.00289 0.00153 0.00031 0.00027 0.00012 0.00008 -0.00050 -0.00062 -0.00035 -0.00047 -0.00010 0.00000 -0.00020 -0.00011 -0.00001 0.00011 -0.00053 -0.00040 0.00004 0.00003 0.00013 0.00012 -0.00366 -0.00389 -0.00292 -0.00238 -0.00261 -0.00163 0.00000 0.00001 -0.00010 -0.00009 2.39931 2.74049 2.77529 2.69623 2.75020 2.73856 2.72243 2.70287 2.72358 2.70145 2.67150 2.84896 2.61298 2.06043 2.07266 2.64453 2.06638 2.64884 2.06740 2.67243 2.06538 2.64314 2.07183 2.06892 2.89841 2.69241 2.07025 2.06971 2.08904 2.08866 2.07928 2.09719 2.07658 2.10941 2.08091 2.06580 2.13648 2.07899 2.14922 2.05497 2.07892 2.09584 2.10843 2.07522 2.15840 2.04957 2.11593 2.05746 2.10980 2.12954 2.06411 2.08954 2.11900 2.09472 2.06946 2.11881 2.10106 2.06332 2.12294 2.09308 2.06717 2.10946 2.07120 2.10253 2.09172 2.09781 2.09366 2.15361 2.05671 2.07286 2.10275 2.08997 2.09047 2.08454 2.10362 2.09502 1.94990 1.95088 1.87953 1.88255 1.89890 1.90113 3.13832 -0.00157 -0.00296 3.14034 0.00008 -3.14082 3.14135 0.00045 0.00207 -3.13976 -3.13921 0.00215 0.00126 -3.13958 3.14107 0.00024 0.00187 -3.13800 -3.13796 0.00536 0.00116 -3.14070 -3.14109 0.00023 3.14061 -0.00058 -0.00030 -3.14149 -0.00091 3.14017 3.14096 -0.00115 0.00003 -3.14116 3.14135 0.00016 0.00143 -3.14102 -3.14087 -0.00014 -0.02315 3.11836 3.11919 -0.02249 -0.00064 3.14147 3.13917 -0.00190 0.00059 3.14147 -3.14077 0.00011 0.00010 -3.14149 3.14130 -0.00029 -0.00239 3.13991 3.14005 -0.00084 -0.00024 -3.14144 3.14095 -0.00026 -2.07009 2.10163 0.01410 1.07158 -1.03988 -3.12741 0.00017 3.14138 -3.14142 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000030 0.005481 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.244907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 14 3 4 9 6 7 5 10 8 12 11 14 8 18 19 13 20 15 21 13 22 16 23 24 17 16 25 26 27 28 29 1.2696 1.4502 1.4686 1.4268 1.4555 1.4493 1.4406 1.4303 1.4412 1.4296 1.4137 1.5076 1.3827 1.0903 1.0968 1.3994 1.0935 1.4017 1.094 1.4142 1.093 1.3987 1.0964 1.0948 1.5339 1.4248 1.0955 1.0952 1.1056 1.1052 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 6 2 2 5 4 4 8 3 3 11 3 3 8 5 5 7 2 2 13 4 4 15 6 6 13 5 5 16 9 9 11 1 1 6 10 10 16 12 12 15 14 14 14 27 27 28 2 2 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 9 9 6 7 7 5 10 10 8 12 12 11 14 14 8 18 18 7 19 19 13 20 20 15 21 21 13 22 22 16 23 23 11 24 24 6 17 17 16 25 25 15 26 26 27 28 29 28 29 29 120.1616 118.9858 120.8525 119.2273 118.3622 122.4105 119.1167 123.1402 117.7431 119.1166 120.0857 120.7977 118.8898 123.6863 117.4239 121.2285 117.8705 120.9009 122.0143 118.2557 119.7301 121.4065 120.0221 118.5714 121.3956 120.3832 118.2212 121.6434 119.9267 118.4299 120.8604 118.6673 120.4724 119.8469 120.2003 119.9527 123.4071 117.8322 118.7606 120.481 119.7507 119.7683 119.4342 120.5364 120.0294 111.6627 111.8115 107.6743 107.8657 108.7996 108.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001 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 D70 D71 D72 D73 4 4 9 9 3 3 9 9 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 5 5 4 4 12 12 4 4 8 8 3 3 14 14 3 3 11 11 3 3 18 18 2 2 20 20 4 4 21 21 6 6 22 22 5 5 23 23 1 1 1 6 6 6 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 6 7 6 7 5 10 5 10 13 20 13 20 11 14 11 14 8 18 8 18 8 12 8 12 15 21 15 21 7 19 7 19 16 23 16 23 13 22 13 22 1 17 1 17 5 19 5 19 11 24 11 24 16 25 16 25 9 24 9 24 15 26 15 26 27 28 29 27 28 29 12 26 12 179.8214 -0.0864 -0.1664 179.9257 -0.0075 -179.9727 179.9801 0.0149 0.0882 -179.9168 -179.8995 0.0955 0.0968 -179.8825 180.0008 0.0214 0.1188 -179.7931 -179.786 0.3021 0.0727 -179.9472 -179.9603 0.0199 179.9397 -0.0434 -0.0259 -180.009 -0.0431 179.9251 179.9769 -0.0549 0.0006 -179.9712 179.9804 0.0086 0.0547 -180.0242 -179.9647 -0.0435 -1.4694 178.6037 178.551 -1.3759 -0.0549 179.9773 179.8544 -0.1134 0.0625 180.0288 -179.9326 0.0337 0.0114 -179.9941 179.9949 -0.0106 -0.1361 179.8975 179.9415 -0.0248 -0.0157 -179.9927 179.9556 -0.0214 -118.3977 120.6375 0.9752 61.5333 -59.4315 -179.0938 0.0099 179.987 -179.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413103 0.000000 3.047299 1.418325 0.000000 5.433152 1.458564 2.486609 0.000000 5.375528 2.480464 2.853412 1.414438 0.000000 2.384078 2.451058 1.424470 3.785921 4.277670 0.000000 2.996059 2.472534 1.448725 2.845268 2.440990 2.509343 0.000000 4.277779 2.843489 2.443769 2.472315 1.447025 3.745924 1.355877 0.000000 5.073062 1.419187 2.445861 2.508609 3.785553 2.801739 3.767557 4.262108 0.000000 6.786291 2.518541 3.798159 1.421033 2.438340 4.968985 4.265527 3.764196 2.949146 0.000000 3.467294 2.818048 2.439654 4.276533 5.116098 1.386115 3.772707 4.883327 2.418713 5.176599 0.000000 6.685565 3.783110 4.273774 2.452840 1.420425 5.697964 3.731349 2.491350 4.960967 2.801502 6.506743 0.000000 4.702530 2.437209 2.819695 3.774810 4.917645 2.425558 4.268008 5.092489 1.381595 4.330633 1.410466 6.195840 0.000000 1.210454 3.834004 2.542238 5.028308 5.210982 1.502009 2.951008 4.306377 4.303421 6.317177 2.488580 6.595010 3.793535 0.000000 7.830247 3.780420 4.923530 2.437105 2.807158 6.199936 5.086070 4.254165 4.330213 1.381227 6.521255 2.420641 5.711640 7.464694 0.000000 7.788440 4.281633 5.118715 2.823275 2.431201 6.510832 4.871696 3.754475 5.177120 2.424711 7.099181 1.380832 6.523565 7.587046 1.414286 0.000000 2.375371 4.856275 3.694125 6.094653 6.340081 2.541255 4.150705 5.463365 5.116111 7.316315 3.042390 7.708709 4.383013 1.502787 8.493978 8.669312 0.000000 2.294610 3.449814 2.187826 3.938830 3.440491 2.723504 1.094086 2.133464 4.629747 5.359184 4.102837 4.622761 4.888298 2.559313 6.155198 5.848123 3.718448 0.000000 4.726215 3.933714 3.441859 3.443819 2.181331 4.640323 2.133780 1.090557 5.352379 4.617472 5.862474 2.693147 6.160735 4.951435 4.862528 4.069385 6.069088 2.477589 0.000000 6.149428 2.171282 3.432380 2.723811 4.128882 3.894158 4.640612 4.903258 1.092424 2.592749 3.410689 5.080942 2.147070 5.395785 3.916392 4.999210 6.173028 5.582268 5.974096 0.000000 7.133412 2.740194 4.148561 2.172601 3.425240 5.094453 4.912954 4.640917 2.601887 1.090910 5.003647 3.892406 3.922864 6.543093 2.145837 3.414928 7.452866 5.989211 5.573792 1.883640 0.000000 3.680791 3.907854 3.433492 5.366360 6.183128 2.157170 4.662782 5.857520 3.396871 6.238051 1.089968 7.582245 2.160273 2.696744 7.592992 8.189098 2.844215 4.811451 6.788612 4.297845 5.998214 0.000000 6.949662 4.648343 4.892304 3.433410 2.169840 6.296560 4.054579 2.703334 5.915618 3.890796 7.248185 1.089317 7.085079 7.001721 3.413788 2.149432 8.114106 4.761684 2.445566 6.119727 4.981704 8.297835 0.000000 5.587754 3.427447 3.908576 4.657217 5.890872 3.405065 5.356806 6.158739 2.150668 4.978688 2.163808 7.107618 1.089017 4.651808 6.344615 7.298372 5.054929 5.958360 7.233562 2.481192 4.364399 2.472544 8.043512 0.000000 8.844044 4.665073 5.899101 3.427159 3.896072 7.113420 6.153649 5.343085 4.981561 2.149147 7.297519 3.399544 6.346753 8.435169 1.088983 2.165747 9.429531 7.229610 5.931682 4.361905 2.478775 8.342585 4.304437 6.842523 0.000000 8.778138 5.370357 6.182724 3.911929 3.423802 7.583955 5.840777 4.639503 6.239094 3.403111 8.187931 2.150669 7.595319 8.623501 2.166770 1.088768 9.704289 6.767010 4.770413 5.995662 4.303125 9.277839 2.488866 8.344126 2.479716 0.000000 3.006078 5.326117 4.308523 6.676659 7.091333 2.965178 4.990337 6.323123 5.313660 7.807949 2.993480 8.491665 4.333003 2.161079 9.062269 9.369398 1.098138 4.640521 7.002714 6.329183 7.806486 2.409270 8.975218 4.798806 9.943832 10.430002 0.000000 3.185611 4.700866 3.690200 5.878209 6.167105 2.726225 4.198228 5.406528 4.934510 7.030470 3.141221 7.495580 4.292792 2.171076 8.186150 8.393706 1.097715 3.929724 6.045705 5.931544 7.148862 3.081440 7.933700 4.951871 9.089918 9.414981 1.768920 0.000000 2.551210 5.748761 4.482959 6.893266 6.959060 3.469356 4.643884 5.918801 6.141443 8.178247 4.112801 8.277438 5.465728 2.157340 9.289925 9.336070 1.100550 3.983229 6.358033 7.209319 8.400470 3.885408 8.559222 6.150167 10.264557 10.336682 1.764432 1.776487 0.000000 1.0834073 0.3165515 0.2523409 -9.91842 -9.91621 -9.91532 -9.91289 -9.91208 -9.90764 -9.90703 -9.90683 -9.90592 -9.90552 -9.90243 -9.89732 -0.98614 -0.81657 -0.78678 -0.74455 -0.72430 -0.69893 -0.68438 -0.66261 -0.65787 -0.58773 -0.57360 -0.56479 -0.54768 -0.50000 -0.48592 -0.46853 -0.45640 -0.43640 -0.43095 -0.41304 -0.40619 -0.39535 -0.39107 -0.38668 -0.37688 -0.37099 -0.36656 -0.35775 -0.34578 -0.33666 -0.32938 -0.32719 -0.31748 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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 1.13246 0.85920 0.97336 0.86014 1.22486 1.07910 1.09839 0.40028 0.26444 0.28563 1.17430 0.81369 0.75223 0.44976 0.92100 0.92745 0.77616 -0.14433 -0.13487 0.21863 1.17431 0.81371 0.75221 0.47383 0.91955 0.92730 0.77582 -0.15681 -0.13625 0.20756 1.17430 0.81370 0.75143 0.45740 0.91875 0.92759 0.78033 -0.07757 -0.12250 0.21366 1.17432 0.81378 0.75565 0.44061 0.93007 0.92323 0.77121 -0.07352 -0.37001 0.19994 1.17430 0.81376 0.75415 0.42624 0.91403 0.92667 0.78750 -0.18257 -0.06016 0.22581 1.17433 0.81391 0.74968 0.56386 0.95975 0.91905 0.75628 0.13850 0.11541 0.22875 1.17435 0.81393 0.75101 0.55517 0.93742 0.93404 0.75915 0.17381 0.15569 0.24888 1.17433 0.81395 0.75218 0.54426 0.94483 0.93044 0.75732 0.13085 0.11222 0.23647 1.17433 0.81397 0.75145 0.53018 0.93025 0.94021 0.76471 0.02451 0.17665 0.24337 1.17434 0.81399 0.75161 0.55958 0.94508 0.92551 0.76293 0.19887 0.03707 0.24023 1.17435 0.81396 0.75316 0.54198 0.92261 0.94774 0.76078 0.07610 0.20691 0.24716 1.17436 0.81407 0.75203 0.52772 0.92719 0.94243 0.75953 0.00050 0.14299 0.24288 1.17456 0.81373 0.79326 0.33858 0.85867 0.81351 0.82174 0.11226 0.13163 0.06295 1.17437 0.81408 0.75333 0.52731 0.93976 0.92691 0.75796 0.08116 0.05327 0.24187 1.17438 0.81411 0.75431 0.52767 0.94833 0.91949 0.75665 0.13905 -0.02635 0.23959 1.17418 0.81425 0.72956 0.69791 0.90824 0.94261 0.90246 0.18786 0.23881 0.18307 0.51312 0.21887 0.51814 0.24124 0.52028 0.25331 0.52156 0.25894 0.51899 0.24422 0.51936 0.23301 0.51877 0.24615 0.51913 0.24805 0.51920 0.24730 0.50646 0.25305 0.50798 0.24004 0.50613 0.23736 -0.6838 -2.0568 2.0235 2.9652 -84.8148 -89.8860 -104.9905 -7.2885 7.6855 2.5591 8.4156 3.3444 -11.7601 -7.2885 7.6855 2.5591 -9.8074 -35.9875 -11.7157 -21.1337 -31.1642 21.8826 9.7019 -6.9741 1.6636 14.9807 -3809.4675 -1169.8961 -209.0191 -141.8893 7.4038 -110.9666 35.7476 -86.7378 44.1072 -891.4371 -808.0080 -276.7921 50.3167 -1.9542 -16.2299 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459990 0.000000 3.017892 1.450153 0.000000 5.439170 1.468606 2.529793 0.000000 5.304112 2.508172 2.898193 1.440567 0.000000 2.447995 2.506526 1.455510 3.854107 4.353595 0.000000 2.840770 2.490005 1.449278 2.876518 2.470223 2.545615 0.000000 4.143534 2.856572 2.467828 2.484544 1.441249 3.807118 1.382709 0.000000 5.206644 1.426781 2.478698 2.518264 3.818984 2.852339 3.791633 4.283124 0.000000 6.832102 2.549369 3.858115 1.430306 2.457503 5.055532 4.305435 3.776071 2.982360 0.000000 3.677507 2.846734 2.470916 4.315317 5.176286 1.413736 3.815381 4.938515 2.434756 5.231777 0.000000 6.602953 3.820697 4.327658 2.486697 1.429577 5.783112 3.769355 2.496147 5.004238 2.823174 6.575676 0.000000 4.905753 2.464744 2.859715 3.806713 4.972915 2.469062 4.308342 5.138096 1.399404 4.381763 1.414169 6.260083 0.000000 1.269625 3.917803 2.612597 5.141642 5.349214 1.507632 3.068653 4.451304 4.357551 6.438326 2.496981 6.744874 3.819040 0.000000 7.856489 3.829871 4.998829 2.469673 2.832185 6.304088 5.139468 4.273427 4.383822 1.401679 6.596834 2.438240 5.783204 7.611133 0.000000 7.763478 4.337617 5.196216 2.869536 2.459927 6.618688 4.929638 3.777560 5.237167 2.453750 7.184147 1.398668 6.603516 7.750374 1.424812 0.000000 2.404872 5.119197 3.981439 6.463294 6.817922 2.617501 4.597647 5.979339 5.218210 7.668164 2.898369 8.229930 4.307295 1.533928 8.919966 9.175265 0.000000 2.049937 3.468191 2.183241 3.966777 3.461419 2.751885 1.090306 2.156177 4.657143 5.395714 4.153987 4.650940 4.933961 2.688812 6.202311 5.896934 4.189163 0.000000 4.529730 3.953367 3.460555 3.468770 2.185612 4.692509 2.149201 1.096813 5.379936 4.640774 5.917237 2.705147 6.209515 5.091262 4.891170 4.099579 6.620320 2.486624 0.000000 6.290180 2.189202 3.474443 2.745052 4.175702 3.945557 4.675483 4.934126 1.093481 2.639656 3.417510 5.139937 2.148884 5.449937 3.985150 5.074352 6.266449 5.617493 6.014638 0.000000 7.257178 2.801148 4.239943 2.196715 3.459450 5.213859 4.978741 4.674070 2.669990 1.094027 5.089707 3.916695 4.005330 6.683739 2.147531 3.432669 7.760582 6.054717 5.614304 1.962266 0.000000 3.950702 3.939381 3.467389 5.407876 6.248444 2.175987 4.713872 5.922211 3.413546 6.293871 1.092953 7.655917 2.160117 2.682024 7.669644 8.276933 2.452415 4.875985 6.853177 4.300525 6.083360 0.000000 6.818510 4.685959 4.939379 3.470924 2.179337 6.375155 4.087285 2.707569 5.960428 3.919463 7.316943 1.096373 7.150207 7.152328 3.438909 2.171086 8.674831 4.782746 2.452524 6.181856 5.013059 8.372424 0.000000 5.838932 3.455213 3.954540 4.684577 5.944603 3.454744 5.403151 6.206328 2.167575 5.022132 2.178211 7.168768 1.094835 4.675189 6.408282 7.372010 4.886229 6.013241 7.285477 2.473135 4.435395 2.481171 8.107241 0.000000 8.889031 4.712305 5.975176 3.457761 3.927722 7.216474 6.210605 5.368963 5.030401 2.165389 7.367479 3.429248 6.411630 8.576930 1.095538 2.186385 9.831284 7.281128 5.969491 4.424320 2.462688 8.412198 4.344088 6.897234 0.000000 8.741355 5.432863 6.263816 3.964741 3.455271 7.696101 5.900659 4.664620 6.308083 3.442766 8.279371 2.170828 7.683459 8.792364 2.188964 1.095247 10.235783 6.816250 4.800849 6.082330 4.327992 9.372170 2.511143 8.426664 2.516851 0.000000 3.136700 5.318310 4.328724 6.705065 7.180322 2.936526 5.091909 6.448037 5.237626 7.828066 2.885432 8.597026 4.206132 2.197107 9.118478 9.467534 1.105579 4.788343 7.147835 6.231882 7.828005 2.254149 9.102898 4.645058 9.982800 10.539083 0.000000 3.150466 5.293646 4.307820 6.676400 7.150911 2.923842 5.070655 6.422152 5.216368 7.797968 2.877467 8.565341 4.192577 2.198645 9.086054 9.434302 1.105155 4.773494 7.122685 6.209594 7.799519 2.261881 9.071610 4.636055 9.949938 10.504808 1.786996 0.000000 2.461939 6.008034 4.751070 7.276944 7.465924 3.513134 5.101939 6.470702 6.240906 8.548884 3.978563 8.842732 5.391715 2.142046 9.746409 9.883973 1.100278 4.478849 6.964943 7.306312 8.721061 3.543936 9.176258 5.986431 10.698977 10.917426 1.793582 1.795070 0.000000 1.1072837 0.3038993 0.2388242 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= 189 189 189 189 189 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 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= 7285 LenP2D= 24630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.952188489152 -691.001755611871 -0.049567122719 -691.128668264280 -0.126912652409 -690.680067687264 0.448600577016 -691.175278043763 -0.495210356499 -691.212938561594 -0.037660517831 -691.214142612316 -0.001204050722 -691.214233745639 -0.000091133322 -691.214256390377 -0.000022644739 -691.214258295086 -0.000001904709 -691.214144607030 0.000113688056 -691.214144703743 -0.000000096713 -691.214144803844 -0.000000100101 -691.214144937939 -0.000000134095 -691.214144947401 -0.000000009462 -691.214144948092 -0.000000000692 -691.214144948168 -0.000000000075 -691.214144948169 -0.000000000001 -691.214144948 18 6.885045531922e+02 -3.756345389877e+03 1.302146861222e+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. -2.69016868e-01 -8.09207258e-01 7.96090829e-01 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 6 6 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 0.003178685 0.057217798 -0.053817204 -0.009952110 -0.006071404 0.000231112 -0.000002710 0.011672309 -0.003154056 0.005104135 -0.011924515 0.000971362 0.001601697 0.015797379 -0.001444124 0.002945767 0.008641616 -0.001727264 0.023837553 -0.001390818 0.000612296 -0.021347104 0.002042103 0.000226627 -0.012210570 -0.001819325 0.000202534 0.010181588 -0.006153352 0.000343112 0.006188232 -0.009519004 0.003711239 0.005014015 0.008291177 -0.000618307 0.008361925 -0.008804251 -0.000310891 -0.003967919 -0.048638709 0.042684628 -0.011888296 -0.003245269 0.000164828 -0.012285010 -0.002393062 0.000259907 0.012190931 0.004722706 0.012859822 -0.002167307 -0.000003193 0.000301279 -0.000489708 0.003819691 -0.000258496 0.002080488 -0.002024548 0.000132788 -0.002652966 -0.001918948 0.000276201 0.003889266 -0.000228867 0.000477355 -0.000725974 0.004587655 -0.000371318 0.000589536 -0.004198611 -0.000117848 -0.002795457 -0.003534738 0.000247245 -0.004311985 0.001751902 -0.000108862 0.002498051 -0.005746958 -0.001138375 -0.003113133 -0.003042770 0.002569151 0.000248379 0.002114007 -0.003204742 0.057217798 0.012570050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.226308143555 -691.226806621677 -0.000498478122 -691.226806276282 0.000000345395 -691.226806901386 -0.000000625104 -691.226812156547 -0.000005255161 -691.226743948870 0.000068207677 -691.226744048028 -0.000000099158 -691.226743998330 0.000000049698 -691.226744100393 -0.000000102063 -691.226744101362 -0.000000000969 -691.226744101680 -0.000000000318 -691.226744101716 -0.000000000036 -691.226744101700 0.000000000016 -691.226744102 13 6.876607226795e+02 -3.727643153886e+03 1.288357497666e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13253 0.85916 0.97383 0.87684 1.34862 1.06009 0.95823 0.44671 0.22287 0.36666 1.17434 0.81373 0.74972 0.48358 0.91063 0.91701 0.77453 -0.16696 -0.13410 0.21783 1.17437 0.81374 0.75125 0.50152 0.90539 0.92239 0.76109 -0.16876 -0.10141 0.20592 1.17434 0.81373 0.74953 0.48852 0.90917 0.91822 0.77708 -0.08594 -0.12104 0.21265 1.17435 0.81380 0.75499 0.45454 0.92521 0.91605 0.76888 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0.17956 0.51545 0.24767 0.51923 0.25131 0.51976 0.26207 0.51879 0.23434 0.51604 0.23839 0.51591 0.25212 0.51602 0.25517 0.51584 0.25290 0.50546 0.25768 0.50569 0.25695 0.50610 0.23118 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 C C 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 -0.245547 0.259683 0.234513 0.163739 0.447275 0.167079 -0.428296 -0.500627 -0.400571 -0.347180 -0.362206 -0.441340 -0.297774 0.134419 -0.259763 -0.247990 -0.796509 0.315180 0.236881 0.229464 0.218167 0.246869 0.245572 0.231970 0.228804 0.231253 0.236858 0.237359 0.262720 0.00000 -2.81230265e-01 -1.26411610e+00 9.02377397e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7148 -3.2131 0.2294 3.2996 -82.1963 -93.6807 -103.8463 -9.7898 3.0725 -2.1441 11.0448 -0.4396 -10.6052 -9.7898 3.0725 -2.1441 9.5259 -63.1837 -41.0232 -31.6080 -38.6087 -12.0927 19.5889 -9.7862 -14.3078 -0.2066 -3976.0325 -1252.9189 -186.3689 -145.8261 -140.8805 -172.1282 8.3023 -225.7795 40.0664 -968.3791 -823.9089 -272.3003 -4.2125 -65.7234 -20.8847 0 -691.2267441 6.077E-9 4.169E-5 8.2115356,-0.3268324,-7.8847032,-7.2784684,2.2843054,-1.5940522 C01 [X(C16H12O1)] -0.2812303 -1.2641161 0.0902377 @ -0.000070838 0.000038344 0.000035901 -0.000036257 -0.000032509 -0.000003497 0.000129393 0.000063381 0.000003930 0.000008488 -0.000033442 0.000009082 -0.000041641 0.000055442 -0.000003098 -0.000110489 -0.000021831 0.000020697 0.000046018 -0.000102377 0.000041746 -0.000008642 0.000026271 0.000003675 0.000019806 -0.000002054 -0.000004877 0.000005090 0.000006022 -0.000001004 0.000024114 0.000005317 -0.000022893 0.000036714 0.000004462 0.000009126 0.000001416 -0.000008713 -0.000011279 0.000088169 -0.000073584 -0.000072406 -0.000039948 0.000033692 -0.000008332 -0.000001535 -0.000049097 0.000015137 -0.000157053 -0.000006624 -0.000142970 0.000006201 0.000036448 -0.000002982 0.000020725 0.000000764 0.000007329 0.000000933 0.000003536 -0.000022883 -0.000005361 0.000009519 0.000001879 -0.000009435 0.000011914 0.000012880 -0.000010004 -0.000004036 0.000014090 -0.000012854 0.000001762 -0.000005395 0.000009120 0.000000248 0.000001698 0.000004812 0.000017484 0.000005324 0.000033082 0.000031426 0.000042025 0.000027601 -0.000000223 0.000050322 0.000042376 -0.000011540 0.000026776 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259290 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6473.inp" -scrdir="/scratch/" chk=000259290-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 000259290 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 12 12 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 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 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| 0.000191 0.000055 0.063728 0.015171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.3981989920 194 456 194 58 58 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459989 0.000000 3.017892 1.450153 0.000000 5.439170 1.468606 2.529792 0.000000 5.304112 2.508172 2.898192 1.440567 0.000000 2.447995 2.506526 1.455511 3.854106 4.353595 0.000000 2.840769 2.490006 1.449278 2.876518 2.470224 2.545615 0.000000 4.143533 2.856573 2.467829 2.484544 1.441250 3.807118 1.382709 0.000000 5.206643 1.426780 2.478697 2.518264 3.818984 2.852339 3.791633 4.283124 0.000000 6.832101 2.549369 3.858114 1.430305 2.457502 5.055532 4.305435 3.776071 2.982361 0.000000 3.677507 2.846733 2.470916 4.315317 5.176286 1.413736 3.815381 4.938515 2.434755 5.231777 0.000000 6.602952 3.820697 4.327657 2.486697 1.429577 5.783112 3.769355 2.496147 5.004238 2.823173 6.575676 0.000000 4.905752 2.464744 2.859716 3.806713 4.972915 2.469062 4.308342 5.138096 1.399404 4.381764 1.414168 6.260083 0.000000 1.269624 3.917803 2.612598 5.141642 5.349214 1.507633 3.068653 4.451304 4.357551 6.438326 2.496982 6.744874 3.819041 0.000000 7.856489 3.829871 4.998829 2.469673 2.832185 6.304088 5.139468 4.273428 4.383822 1.401678 6.596834 2.438240 5.783203 7.611133 0.000000 7.763478 4.337618 5.196216 2.869537 2.459928 6.618688 4.929638 3.777560 5.237168 2.453750 7.184147 1.398668 6.603516 7.750375 1.424812 0.000000 2.404871 5.119197 3.981440 6.463294 6.817922 2.617501 4.597647 5.979339 5.218209 7.668164 2.898370 8.229930 4.307296 1.533928 8.919966 9.175265 0.000000 2.049937 3.468192 2.183242 3.966777 3.461419 2.751886 1.090306 2.156176 4.657143 5.395714 4.153988 4.650939 4.933961 2.688812 6.202311 5.896934 4.189163 0.000000 4.529729 3.953367 3.460555 3.468770 2.185612 4.692509 2.149200 1.096812 5.379936 4.640773 5.917237 2.705147 6.209515 5.091261 4.891170 4.099580 6.620319 2.486624 0.000000 6.290179 2.189201 3.474443 2.745052 4.175701 3.945556 4.675483 4.934126 1.093482 2.639657 3.417509 5.139937 2.148884 5.449937 3.985150 5.074352 6.266449 5.617493 6.014638 0.000000 7.257177 2.801148 4.239942 2.196714 3.459449 5.213858 4.978741 4.674070 2.669991 1.094027 5.089707 3.916694 4.005329 6.683738 2.147530 3.432668 7.760582 6.054716 5.614303 1.962266 0.000000 3.950702 3.939380 3.467389 5.407875 6.248444 2.175987 4.713873 5.922211 3.413546 6.293871 1.092953 7.655917 2.160117 2.682025 7.669644 8.276933 2.452415 4.875985 6.853177 4.300525 6.083359 0.000000 6.818509 4.685959 4.939379 3.470924 2.179337 6.375155 4.087285 2.707569 5.960429 3.919463 7.316943 1.096374 7.150207 7.152328 3.438909 2.171086 8.674831 4.782745 2.452524 6.181856 5.013059 8.372425 0.000000 5.838931 3.455212 3.954540 4.684577 5.944603 3.454744 5.403151 6.206328 2.167574 5.022133 2.178210 7.168768 1.094834 4.675188 6.408283 7.372011 4.886229 6.013241 7.285476 2.473135 4.435396 2.481170 8.107242 0.000000 8.889030 4.712305 5.975175 3.457760 3.927722 7.216473 6.210605 5.368963 5.030401 2.165388 7.367478 3.429247 6.411629 8.576929 1.095537 2.186384 9.831283 7.281127 5.969491 4.424320 2.462687 8.412197 4.344088 6.897234 0.000000 8.741355 5.432864 6.263816 3.964742 3.455271 7.696101 5.900659 4.664621 6.308084 3.442766 8.279371 2.170829 7.683460 8.792365 2.188964 1.095247 10.235783 6.816250 4.800849 6.082331 4.327992 9.372170 2.511143 8.426665 2.516851 0.000000 3.136700 5.318309 4.328724 6.705064 7.180322 2.936526 5.091909 6.448037 5.237625 7.828065 2.885432 8.597025 4.206132 2.197107 9.118478 9.467534 1.105580 4.788343 7.147835 6.231882 7.828004 2.254149 9.102897 4.645057 9.982799 10.539083 0.000000 3.150466 5.293645 4.307820 6.676399 7.150910 2.923842 5.070654 6.422152 5.216367 7.797968 2.877467 8.565341 4.192577 2.198644 9.086054 9.434302 1.105154 4.773494 7.122684 6.209594 7.799519 2.261882 9.071610 4.636055 9.949937 10.504808 1.786997 0.000000 2.461939 6.008033 4.751070 7.276944 7.465924 3.513134 5.101939 6.470702 6.240905 8.548884 3.978563 8.842731 5.391715 2.142046 9.746408 9.883973 1.100277 4.478850 6.964942 7.306311 8.721061 3.543936 9.176258 5.986430 10.698976 10.917426 1.793582 1.795070 0.000000 C16H12O 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,15,13,12,10,11,9,8,7,14,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:29O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s5s7;s2;s4;s6;s5;s9s11;s1s6;s10;s12s15;s14;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1072835 0.3038993 0.2388242 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= 7285 LenP2D= 24630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.90D-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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.977708651281 -691.060416981415 -0.082708330134 -691.118536308644 -0.058119327229 -689.114853333947 2.003682974697 -690.983961066866 -1.869107732919 -691.209247129665 -0.225286062799 -691.222266069955 -0.013018940289 -691.226558890986 -0.004292821031 -691.226879283560 -0.000320392574 -691.226890988722 -0.000011705162 -691.226892545633 -0.000001556911 -691.226840405015 0.000052140618 -691.226840520237 -0.000000115222 -691.226840531298 -0.000000011061 -691.226840628718 -0.000000097420 -691.226840636370 -0.000000007652 -691.226840636889 -0.000000000518 -691.226840636918 -0.000000000029 -691.226840636929 -0.000000000012 -691.226840637 19 6.876598596445e+02 -3.727640881713e+03 1.288355982439e+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=182614092. 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= 8.76D-15 1.11D-09 XBig12= 9.57D+02 2.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 1.60D+02 2.09D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 1.27D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 5.37D-04 2.03D-03. 69 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 1.01D-07 2.82D-05. 14 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 7.74D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 3.56D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.281 -9.080 194.796 0.131 0.000 71.339 596.205 -14.511 478.058 0.741 0.389 109.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1690.600S 2018-02-21T06:16:14.000+01:00 -18.75225 -9.99276 -9.93098 -9.93001 -9.92860 -9.92596 -9.92244 -9.92171 -9.92106 -9.91886 -9.91349 -9.91300 -9.91260 -9.91123 -9.90911 -9.89894 -9.89845 -0.94685 -0.80973 -0.78109 -0.73990 -0.72073 -0.69610 -0.68111 -0.65900 -0.65172 -0.58755 -0.57234 -0.56154 -0.54585 -0.49774 -0.48677 -0.46748 -0.45185 -0.43550 -0.42554 -0.41114 -0.39856 -0.39814 -0.38880 -0.38549 -0.36828 -0.36471 -0.36456 -0.35196 -0.33862 -0.33263 -0.33225 -0.32445 -0.31193 -0.30205 -0.29197 -0.28619 -0.26367 -0.24461 -0.21483 -0.20086 -0.19747 -0.10450 -0.07400 -0.05033 -0.03198 0.00453 0.02793 0.08099 0.08598 0.08764 0.10222 0.10836 0.12490 0.12665 0.12747 0.13495 0.13790 0.14938 0.15445 0.17327 0.17366 0.18153 0.19333 0.19975 0.20977 0.21161 0.22137 0.23044 0.23337 0.24129 0.24717 0.25794 0.25873 0.26734 0.27736 0.28140 0.28573 0.29050 0.31454 0.31714 0.31876 0.32341 0.32470 0.34149 0.34875 0.35240 0.35854 0.36311 0.36357 0.36894 0.36992 0.37647 0.38719 0.38994 0.39061 0.40182 0.40791 0.41245 0.41493 0.42076 0.42651 0.43115 0.44423 0.45595 0.47566 0.48492 0.49357 0.49453 0.50400 0.52065 0.54756 0.56324 0.56948 0.58511 0.59955 0.60245 0.61569 0.63136 0.64556 0.65323 0.65625 0.65936 0.69780 0.71325 0.75631 0.76577 0.80134 0.82018 0.83512 0.84985 0.89494 0.90343 0.91835 0.94436 0.94727 0.96034 0.97547 0.98876 0.99872 1.01454 1.01997 1.05571 1.06234 1.08250 1.11040 1.13138 1.14771 1.16281 1.17398 1.20235 1.22306 1.24862 1.27946 1.32625 1.34687 1.41798 1.43380 1.45325 1.50620 1.71334 22.24960 22.45040 22.50004 22.52572 22.56912 22.58876 22.60668 22.62030 22.64016 22.67491 22.68827 22.72089 22.75292 22.76790 22.78148 22.80008 41.55113 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 C C 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 -0.245581 0.259439 0.234475 0.163702 0.447191 0.167203 -0.428257 -0.500620 -0.400547 -0.347139 -0.362346 -0.441292 -0.297753 0.134477 -0.259764 -0.247972 -0.796538 0.315188 0.236902 0.229485 0.218197 0.246963 0.245584 0.231992 0.228807 0.231274 0.236856 0.237358 0.262717 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 C C C C C C C C C C C C C C C C -0.245581 0.259439 0.234475 0.163702 0.447191 0.167203 -0.113069 -0.263718 -0.171063 -0.128943 -0.115383 -0.195708 -0.065760 0.134477 -0.030957 -0.016699 -0.059607 0.00000 3.41416841e-01 1.25214482e+00 2.27498617e-02 2.99280694e+02 -9.08040143e+00 1.94795627e+02 1.30725718e-01 -2.42537890e-04 7.13394734e+01 -0.0003 -0.0001 0.0006 7.4954 10.0869 14.7858 22.5974 52.7819 102.4293 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 21.8089 52.7749 102.4287 150.2887 180.1047 194.7725 229.7189 253.8377 269.0478 317.3741 390.7557 396.8353 434.3605 440.9125 484.5324 503.2509 523.2010 534.9491 557.5936 586.0959 591.6137 640.5298 643.9418 710.7116 733.3688 763.2500 774.2449 793.9016 828.6173 832.3326 860.9467 867.3426 897.0756 926.6183 952.1947 960.0132 986.3945 992.4700 1020.3833 1021.6828 1025.2578 1045.0044 1096.9579 1103.7255 1153.3567 1171.8271 1180.8129 1209.2790 1237.3090 1244.9292 1257.4992 1272.2046 1315.3473 1365.5220 1381.5855 1388.4396 1405.9888 1418.8574 1446.0644 1448.9929 1459.0191 1469.5585 1502.9192 1527.5131 1570.7082 1583.9891 1600.0273 1612.9089 1627.3454 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