Gaussian 09 GINC-KIMIK2035 CBGUSER 000247480 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4967.inp" -scrdir="/scratch/" chk=000247480.chk nprocshared=4 mem=7GB #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 000247480 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 29 3 4 7 5 8 6 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4329 0.9766 1.4118 1.4126 1.4682 1.3975 1.4781 1.3974 1.4793 1.4376 1.4799 1.4801 1.5437 1.1171 1.1123 1.0997 1.0988 1.1052 1.0983 1.0991 1.1017 1.0972 1.0994 1.0994 1.0996 1.0971 1.0997 1.1021 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 1 7 7 27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 28 27 28 28 110.8719 109.1539 124.9666 125.7286 107.4244 122.4538 130.1207 107.3812 122.9002 129.7134 107.9857 126.8449 125.1694 108.0301 126.8619 125.1079 111.8316 108.9806 109.5388 109.2424 110.6377 106.4497 111.003 111.5912 112.1295 107.3491 106.8013 107.7079 112.0971 111.8778 110.5295 108.3632 106.8879 106.8178 112.3085 110.9508 110.9364 107.567 107.4841 107.3733 110.9107 112.4069 110.8707 107.5807 107.2809 107.5675 110.4394 109.6023 102.6164 112.0435 112.2764 109.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 10 10 3 3 3 6 6 6 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 27 28 5 8 5 8 6 9 6 9 12 13 14 12 13 14 6 10 6 10 15 16 17 15 16 17 5 11 5 11 18 19 20 18 19 20 4 11 4 11 21 22 23 21 22 23 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 69.9451 -53.9649 -170.1891 1.567 -178.7869 177.311 -3.043 -1.5493 179.2069 -177.2528 3.5033 -75.3317 45.5476 161.6396 99.7142 -139.4066 -23.3145 -0.9719 178.9619 179.4187 -0.6475 160.4354 -79.8648 41.0703 -20.0062 99.6936 -139.3713 0.9272 -178.9647 -179.8981 0.21 -57.9921 63.9749 -177.1243 122.946 -115.087 3.8137 0.0276 179.9219 -179.9076 -0.0133 -0.2562 120.1702 -120.5665 179.6668 -59.9068 59.3565 -122.3336 -1.8503 118.5879 57.792 178.2753 -61.2865 107.6457 -129.8632 -6.2182 -13.0814 109.4097 -126.9454 -129.9513 -7.4602 116.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 5671 NPrTT= 28269 LenC2= 5411 LenP2D= 18605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00291 0.00620 0.00858 0.01030 0.01040 0.01191 0.01255 0.01432 0.01474 0.01582 0.01593 0.02160 0.03581 0.04645 0.05216 0.05301 0.05852 0.07022 0.07138 0.07221 0.07232 0.07280 0.07283 0.07454 0.07485 0.09800 0.12000 0.13118 0.13940 0.15778 0.15871 0.15996 0.16000 0.16000 0.16001 0.16004 0.16024 0.16050 0.16080 0.16265 0.16432 0.17221 0.22363 0.23488 0.24751 0.24960 0.24991 0.25023 0.25040 0.25223 0.27286 0.30882 0.31951 0.32517 0.32628 0.33375 0.33461 0.33536 0.33706 0.33726 0.33731 0.33746 0.33765 0.33832 0.33855 0.33977 0.34003 0.34316 0.34588 0.34643 0.34906 0.35887 0.36417 0.38137 0.40048 0.41512 0.42947 0.45789 0.46561 0.51643 RFO step: Lambda=-1.75753744D-07. 1 2 3 0.00170975 0.00000241 0.00000000 0.00000224 0.00000048 0.00000048 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 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 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 2.77460 1.87270 2.66506 2.66910 2.76695 2.65129 2.84093 2.65022 2.84266 2.74007 2.85174 2.85144 2.92502 2.09202 2.09175 2.08359 2.09665 2.09225 2.09498 2.09678 2.08361 2.08685 2.09349 2.09417 2.09362 2.08720 2.09405 2.10289 2.08186 1.89943 1.91014 2.20440 2.16844 1.87673 2.13543 2.27101 1.87742 2.12962 2.27590 1.88128 2.22148 2.18043 1.87922 2.22171 2.18223 2.00798 1.90355 1.89312 1.91004 1.88121 1.86239 1.91288 1.96935 1.95074 1.86477 1.87662 1.88525 1.97278 1.96912 1.91164 1.87108 1.86759 1.86587 1.95335 1.94678 1.95006 1.87201 1.87349 1.86328 1.94739 1.95393 1.94962 1.87283 1.86252 1.87262 1.98687 1.93125 1.82523 1.89741 1.92271 1.89806 1.10171 -1.04119 -3.08210 0.00253 -3.13210 3.12295 -0.01168 -0.00164 -3.12163 -3.12259 0.04060 -1.61410 0.53924 2.56130 1.50334 -2.62650 -0.60445 -0.00241 3.13796 3.13150 -0.01132 -3.09684 -1.02118 1.10765 0.05343 2.12908 -2.02526 0.00012 -3.13411 3.11767 -0.01657 -1.03787 1.08872 -3.11843 2.13076 -2.02583 0.05021 0.00143 3.13587 -3.13898 -0.00453 0.03915 2.13662 -2.06250 -3.10387 -1.00640 1.07767 -2.14071 -0.04137 2.05926 1.00945 3.10878 -1.07377 1.24382 -2.87804 -0.79979 -0.90607 1.25526 -2.94969 -2.92507 -0.76375 1.31449 0.00010 -0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00050 -0.00005 0.00006 0.00008 -0.00002 -0.00004 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00008 -0.00001 0.00007 0.00001 -0.00010 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00014 -0.00006 -0.00014 -0.00005 0.00024 -0.00021 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00017 0.00011 -0.00002 -0.00014 0.00041 -0.00019 -0.00008 -0.00014 0.00019 0.00011 -0.00024 0.00015 0.00004 -0.00009 0.00006 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00006 0.00000 0.00004 -0.00001 -0.00043 -0.00022 -0.00006 0.00034 0.00018 0.00022 -0.00051 -0.00047 -0.00058 0.00005 -0.00032 -0.00094 -0.00131 -0.00015 0.00027 0.00082 0.00124 0.00107 0.00085 0.00067 -0.00007 -0.00028 -0.00046 0.00006 0.00023 0.00047 0.00064 0.00019 0.00019 0.00042 -0.00027 -0.00027 -0.00004 0.00018 0.00032 -0.00029 -0.00015 -0.00007 -0.00010 -0.00008 0.00046 0.00043 0.00045 -0.00015 -0.00029 -0.00032 -0.00046 -0.00098 -0.00102 -0.00101 -0.00078 -0.00082 -0.00081 0.00005 0.00007 0.00003 0.00021 0.00023 0.00020 -0.00058 -0.00092 -0.00035 -0.00050 -0.00084 -0.00026 -0.00042 -0.00076 -0.00018 0.00012 -0.00002 -0.00005 0.00006 0.00003 0.00004 -0.00009 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00020 0.00007 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00002 0.00003 0.00002 0.00005 0.00000 0.00002 0.00001 0.00004 0.00004 0.00001 0.00008 0.00003 0.00008 -0.00013 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00004 -0.00002 0.00028 -0.00002 -0.00017 0.00015 -0.00011 -0.00018 0.00019 0.00009 0.00002 -0.00001 -0.00015 -0.00016 0.00016 -0.00004 0.00002 0.00000 -0.00008 -0.00007 0.00009 0.00008 0.00000 -0.00007 -0.00005 -0.00006 0.00000 0.00008 0.00010 -0.00007 -0.00008 -0.00004 0.00034 -0.00006 -0.00027 -0.00007 0.00013 -0.00009 -0.00051 -0.00062 -0.00034 0.00011 0.00016 -0.00103 -0.00098 -0.00079 0.00006 0.00033 0.00117 -0.00009 0.00031 -0.00001 -0.00139 -0.00100 -0.00131 0.00059 0.00034 0.00053 0.00029 0.00170 0.00188 0.00175 0.00176 0.00194 0.00181 0.00113 0.00059 0.00019 -0.00035 0.00001 0.00010 0.00000 0.00107 0.00116 0.00106 -0.00107 -0.00055 -0.00084 -0.00031 -0.00270 -0.00267 -0.00269 -0.00298 -0.00295 -0.00297 0.00064 0.00060 0.00068 0.00001 -0.00003 0.00005 0.00017 0.00028 0.00021 -0.00013 -0.00003 -0.00010 0.00006 0.00016 0.00009 0.00062 -0.00007 0.00001 0.00015 0.00001 0.00000 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00028 0.00007 0.00008 0.00001 -0.00012 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00006 -0.00003 -0.00004 -0.00001 -0.00011 -0.00005 -0.00006 -0.00002 0.00032 -0.00035 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00006 0.00012 0.00009 -0.00019 0.00002 0.00029 -0.00037 0.00011 -0.00005 0.00021 0.00011 -0.00039 -0.00001 0.00020 -0.00013 0.00007 0.00000 -0.00013 -0.00004 0.00011 0.00007 -0.00003 -0.00010 -0.00003 -0.00003 0.00000 0.00010 0.00004 -0.00007 -0.00004 -0.00005 -0.00009 -0.00029 -0.00033 0.00027 0.00030 0.00013 -0.00103 -0.00110 -0.00092 0.00016 -0.00015 -0.00198 -0.00230 -0.00094 0.00033 0.00114 0.00241 0.00098 0.00116 0.00067 -0.00146 -0.00128 -0.00177 0.00065 0.00058 0.00100 0.00093 0.00189 0.00207 0.00217 0.00149 0.00167 0.00177 0.00131 0.00092 -0.00010 -0.00050 -0.00006 0.00000 -0.00008 0.00153 0.00159 0.00151 -0.00123 -0.00084 -0.00116 -0.00077 -0.00368 -0.00369 -0.00370 -0.00376 -0.00377 -0.00378 0.00068 0.00067 0.00071 0.00022 0.00021 0.00025 -0.00040 -0.00064 -0.00014 -0.00063 -0.00086 -0.00036 -0.00036 -0.00059 -0.00009 2.77522 1.87263 2.66507 2.66924 2.76695 2.65128 2.84087 2.65020 2.84262 2.74005 2.85172 2.85142 2.92474 2.09209 2.09183 2.08359 2.09653 2.09226 2.09495 2.09674 2.08359 2.08680 2.09350 2.09412 2.09359 2.08715 2.09404 2.10278 2.08181 1.89937 1.91012 2.20472 2.16809 1.87671 2.13545 2.27100 1.87740 2.12960 2.27590 1.88133 2.22147 2.18039 1.87922 2.22177 2.18218 2.00810 1.90365 1.89293 1.91005 1.88151 1.86201 1.91299 1.96930 1.95095 1.86488 1.87623 1.88523 1.97298 1.96899 1.91171 1.87108 1.86746 1.86583 1.95346 1.94685 1.95003 1.87191 1.87346 1.86325 1.94739 1.95403 1.94966 1.87276 1.86248 1.87257 1.98678 1.93096 1.82490 1.89768 1.92302 1.89819 1.10068 -1.04229 -3.08303 0.00270 -3.13225 3.12097 -0.01398 -0.00257 -3.12130 -3.12145 0.04301 -1.61312 0.54040 2.56196 1.50188 -2.62778 -0.60622 -0.00176 3.13854 3.13250 -0.01039 -3.09495 -1.01912 1.10982 0.05492 2.13076 -2.02349 0.00144 -3.13320 3.11757 -0.01707 -1.03793 1.08872 -3.11850 2.13230 -2.02424 0.05172 0.00020 3.13503 -3.14013 -0.00530 0.03547 2.13293 -2.06620 -3.10763 -1.01017 1.07389 -2.14002 -0.04070 2.05997 1.00967 3.10899 -1.07353 1.24342 -2.87867 -0.79993 -0.90670 1.25439 -2.95005 -2.92544 -0.76434 1.31440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.008845 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.476523e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 29 3 4 7 5 8 6 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.4683 0.991 1.4103 1.4124 1.4642 1.403 1.5034 1.4024 1.5043 1.45 1.5091 1.5089 1.5479 1.107 1.1069 1.1026 1.1095 1.1072 1.1086 1.1096 1.1026 1.1043 1.1078 1.1082 1.1079 1.1045 1.1081 1.1128 1.1017 -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 = -0.0001|-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 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 12 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 1 1 1 7 7 27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 28 27 28 28 108.8296 109.4429 126.3029 124.2424 107.5284 122.351 130.1191 107.5682 122.018 130.3997 107.7891 127.2812 124.9297 107.6711 127.2946 125.0328 115.0487 109.0656 108.4678 109.437 107.7857 106.7068 109.6001 112.8354 111.769 106.8437 107.5224 108.0167 113.0317 112.8225 109.5287 107.205 107.005 106.9062 111.9186 111.5424 111.7302 107.2583 107.343 106.758 111.5772 111.9517 111.7049 107.3053 106.7145 107.2933 113.8395 110.6524 104.5781 108.7135 110.1633 108.7511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 29 29 29 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 2 5 5 5 2 2 9 9 2 2 2 6 6 6 3 3 10 10 3 3 3 6 6 6 4 4 4 5 5 5 2 2 2 13 13 13 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 27 28 5 8 5 8 6 9 6 9 12 13 14 12 13 14 6 10 6 10 15 16 17 15 16 17 5 11 5 11 18 19 20 18 19 20 4 11 4 11 21 22 23 21 22 23 24 25 26 24 25 26 1 27 28 1 27 28 1 27 63.1232 -59.656 -176.5916 0.1452 -179.4562 178.9321 -0.6693 -0.0939 -178.8564 -178.9113 2.3262 -92.4812 30.8963 146.7514 86.1351 -150.4874 -34.6323 -0.1379 179.7918 179.4218 -0.6485 -177.4359 -58.5096 63.4639 3.0612 121.9875 -116.039 0.0071 -179.5714 178.6293 -0.9492 -59.4655 62.3789 -178.6726 122.0838 -116.0718 2.8767 0.0817 179.6722 -179.8501 -0.2595 2.2431 122.4191 -118.1723 -177.8385 -57.6625 61.746 -122.6535 -2.3703 117.9869 57.837 178.1202 -61.5227 71.2658 -164.8993 -45.8249 -51.9141 71.9209 -169.0047 -167.5944 -43.7595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.387984 0.000000 3.715079 1.411848 0.000000 4.619750 1.412649 2.301668 0.000000 5.011770 2.264540 1.397545 2.294130 0.000000 5.461029 2.264434 2.293610 1.397389 1.437620 0.000000 2.445644 1.468216 2.554394 2.563890 3.683635 3.687372 0.000000 3.297585 2.533320 1.478083 3.712863 2.607704 3.747545 3.047463 0.000000 5.245110 2.540465 3.716600 1.479270 3.747682 2.604321 3.074824 5.045378 0.000000 6.091241 3.706643 2.573650 3.722415 1.479903 2.589937 5.070902 3.237923 5.128773 0.000000 6.884265 3.706927 3.721849 2.573839 2.589351 1.480054 5.077445 5.129824 3.230764 3.141246 0.000000 1.432905 2.494878 3.268489 3.484821 4.403123 4.505079 1.543707 3.462513 3.910005 5.681938 5.854663 0.000000 2.444468 2.114343 2.777741 3.365635 4.055104 4.324029 1.117090 2.819387 3.990192 5.309555 5.755141 2.183476 0.000000 3.258263 2.117867 3.429123 2.703519 4.358726 4.026953 1.112341 4.095091 2.660389 5.809796 5.261319 2.197900 1.785757 0.000000 4.058031 3.419693 2.135225 4.415609 2.796896 4.141443 4.086257 1.099682 5.828686 2.910569 5.371843 4.325871 3.913620 5.141842 0.000000 3.728844 3.000753 2.141788 4.202055 3.209141 4.296622 3.325728 1.098762 5.465543 3.765876 5.658584 4.011852 2.750821 4.266433 1.771209 0.000000 2.310119 2.767979 2.153356 4.078879 3.415105 4.376701 2.808127 1.105201 5.251913 4.162617 5.805488 2.779441 2.585508 3.915285 1.770137 1.779740 0.000000 4.886446 2.870046 4.130308 2.148699 4.348933 3.337483 3.032791 5.331614 1.098320 5.752738 4.013863 3.466506 4.079291 2.562429 6.130259 5.853189 5.317438 0.000000 5.497889 2.905273 4.154163 2.146615 4.331887 3.295949 3.148860 5.377242 1.099103 5.721634 3.933735 4.234066 3.872292 2.450883 6.264415 5.592426 5.598022 1.781838 0.000000 6.265253 3.442088 4.424203 2.131899 4.123606 2.759707 4.152621 5.843400 1.101690 5.343676 2.835918 4.917785 5.057466 3.756258 6.517160 6.299064 6.142964 1.767214 1.767040 0.000000 5.941490 4.082257 2.736384 4.432234 2.150968 3.495687 5.282296 2.854376 5.896303 1.097192 4.218038 5.794590 5.341283 6.151258 2.225054 3.316594 3.792630 6.451379 6.433874 6.244733 0.000000 6.555884 4.304702 3.287731 4.140953 2.135994 2.919103 5.677900 3.983841 5.452924 1.099446 3.139119 6.087592 6.062049 6.404788 3.546717 4.675361 4.759761 5.980472 6.197137 5.528532 1.772226 0.000000 6.952061 4.295353 3.289642 4.138226 2.135807 2.915447 5.686793 3.993342 5.449895 1.099436 3.131799 6.495802 5.860909 6.311441 3.733506 4.287145 5.009268 6.225671 5.924293 5.546825 1.771279 1.771838 0.000000 7.217615 4.309140 4.133560 3.298790 2.904626 2.135758 5.691073 5.443407 3.999922 3.111534 1.099617 6.241298 6.411203 5.987223 5.502360 6.109960 6.078335 4.595692 4.841764 3.573891 4.177527 2.724810 3.233452 0.000000 7.247077 4.085003 4.433117 2.738694 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6.811053 7.549060 2.001049 2.442565 3.334118 4.695369 4.047905 2.929033 5.309289 5.739036 6.730405 6.638609 7.363168 7.601329 7.975505 7.864423 8.182867 2.328333 2.837170 0.000000 1.3383892 0.6841304 0.4841306 -9.89624 -9.88633 -9.87091 -9.86945 -9.86742 -9.86350 -9.86183 -0.94800 -0.87530 -0.73318 -0.69677 -0.67271 -0.64483 -0.63361 -0.60915 -0.55782 -0.54894 -0.48226 -0.46940 -0.45198 -0.43041 -0.41208 -0.38637 -0.37941 -0.37406 -0.36376 -0.35983 -0.34984 -0.34726 -0.33556 -0.33470 -0.32840 -0.32606 -0.31673 -0.29661 -0.28797 -0.27659 -0.27245 -0.22781 -0.16784 -0.14457 0.02340 0.02886 0.06747 0.07767 0.09385 0.10070 0.10317 0.11057 0.11581 0.12854 0.13087 0.14284 0.15517 0.16072 0.16653 0.17291 0.17323 0.17839 0.18282 0.19029 0.19774 0.20873 0.21597 0.22758 0.23151 0.23367 0.23876 0.25050 0.25598 0.26850 0.27731 0.28722 0.30483 0.31323 0.31694 0.32467 0.33693 0.35407 0.35857 0.37046 0.37761 0.38752 0.39028 0.40746 0.41756 0.42407 0.44816 0.45329 0.46250 0.46647 0.49118 0.50159 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5.799756 4.023893 3.949600 3.938901 2.378412 6.252724 5.486411 5.799077 1.785457 0.000000 5.775535 3.446101 4.439500 2.141827 4.153678 2.782436 4.113823 5.879264 1.102600 5.401738 2.883937 4.686672 5.090862 3.761306 6.560723 6.259534 6.250050 1.777560 1.777192 0.000000 5.764681 4.116636 2.772978 4.468083 2.177381 3.530961 5.330809 2.898796 5.959551 1.104312 4.262949 6.089311 5.327116 6.127112 2.167861 3.669468 3.587714 6.532066 6.510364 6.301454 0.000000 6.161213 4.351892 3.345214 4.183704 2.175393 2.950503 5.739289 4.063342 5.527764 1.107828 3.155989 6.337557 6.064744 6.432733 3.649538 4.972266 4.582100 6.076001 6.283564 5.595771 1.781207 0.000000 6.746175 4.343192 3.325591 4.197174 2.178010 2.979017 5.730257 4.028518 5.538766 1.108189 3.207320 6.710806 5.890973 6.267175 3.585086 4.613985 4.892401 6.331300 6.026134 5.628665 1.782467 1.778574 0.000000 6.645195 4.355649 4.188150 3.346320 2.953666 2.175733 5.730431 5.522679 4.078450 3.156048 1.107894 6.291954 6.450388 6.038063 5.599210 6.309160 6.007917 4.674841 4.943517 3.648783 4.220591 2.746062 3.313298 0.000000 6.721668 4.119390 4.470588 2.773411 3.532096 2.177788 5.306743 5.960089 2.906993 4.263115 1.104496 5.990278 6.139103 5.284740 6.299043 6.534930 6.490909 3.656711 3.625022 2.176771 5.330979 4.220546 4.285237 1.781946 0.000000 7.202781 4.342925 4.197646 3.323746 2.978660 2.177501 5.716476 5.541530 4.024974 3.207725 1.108124 6.661538 6.297212 5.840891 5.615666 6.074223 6.289619 4.941191 4.546122 3.603328 4.285371 3.315640 2.848913 1.778071 1.781994 0.000000 2.132283 3.456115 4.473927 4.262724 5.594160 5.489656 2.177024 4.691979 4.238251 6.977107 6.792547 1.112800 2.585646 2.376579 5.768553 4.709556 4.250293 3.640679 4.307543 5.273894 7.128775 7.433912 7.726961 7.287989 6.823391 7.576562 0.000000 2.045415 2.721592 3.741655 3.152441 4.542411 4.251806 2.187490 4.373991 3.205355 5.910523 5.416782 1.101672 3.090385 2.600231 5.345408 4.776330 3.986795 2.498227 3.718682 4.096984 6.232264 6.165842 6.718467 5.764368 5.428255 6.333420 1.800050 0.000000 0.990990 3.542612 3.781360 4.775284 5.061001 5.564768 2.740358 3.293963 5.447077 6.113222 7.008452 2.019175 2.533814 3.653647 4.205462 3.436330 2.451754 5.107610 5.727577 6.455571 5.915965 6.577063 7.004446 7.310588 7.395229 7.717834 2.394195 2.877318 0.000000 1.2351402 0.7123557 0.5036131 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= 152 152 152 152 152 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 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= 5671 NPrTT= 28269 LenC2= 5423 LenP2D= 18587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.204870814011 -520.276524160539 -0.071653346528 -520.477959460137 -0.201435299598 -520.490976805759 -0.013017345622 -520.519824088956 -0.028847283196 -520.520906290775 -0.001082201819 -520.520928169854 -0.000021879079 -520.520929207967 -0.000001038113 -520.521032845069 -0.000103637102 -520.521033082254 -0.000000237185 -520.521033098720 -0.000000016465 -520.521033210633 -0.000000111914 -520.521033216617 -0.000000005984 -520.521033216712 -0.000000000095 -520.521033216773 -0.000000000061 -520.521033216779 -0.000000000006 -520.521033217 16 5.183337063545e+02 -2.685425304775e+03 9.098490991037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85291256e-01 6.68989129e-01 -5.33737211e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012430043 -0.024272069 0.009442490 -0.002088682 0.002269442 -0.003349255 -0.005227394 0.011996725 0.001339368 -0.001383777 -0.012351051 -0.000723001 0.010977140 0.004672554 -0.002117179 0.010994643 0.000165243 -0.001816473 -0.007774678 0.005370287 -0.004468452 0.009673019 -0.008498387 0.002438951 -0.000225982 0.007876931 -0.000649509 -0.006350963 -0.006788403 0.002106508 -0.008657837 0.003109955 0.002177232 -0.002783277 0.003264034 0.007191939 -0.001439598 0.003348758 0.005439690 -0.004271299 -0.003820088 0.002528642 -0.002508384 -0.001335035 0.000059158 0.002397371 -0.004073347 -0.006484048 0.000392913 -0.000757904 -0.001105591 0.005278980 0.003994679 0.002776939 0.003027666 0.004127016 -0.005214855 -0.000602336 -0.000483174 0.000218335 0.001432612 -0.004029254 -0.000262533 -0.004212702 -0.000914022 0.004684296 -0.005415442 -0.001255777 -0.002435734 -0.004052301 -0.000595866 0.004419714 -0.000485420 0.004405890 0.000021674 -0.005525433 -0.000538043 -0.002527510 -0.000179179 0.007258075 0.001092651 -0.001502662 0.007363421 -0.007070182 0.008082960 0.000489412 -0.007713267 0.024272069 0.005655691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.530285729405 -520.530305499486 -0.000019770082 -520.530305290485 0.000000209001 -520.530305594380 -0.000000303895 -520.530305597072 -0.000000002693 -520.530305598412 -0.000000001340 -520.530305598537 -0.000000000124 -520.530305598546 -0.000000000010 -520.530305599 8 5.178622557257e+02 -2.678078204087e+03 9.063743865184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764989 -14.021232 -9.951653 -9.941967 -9.904214 -9.903806 -9.891876 -9.886368 -9.875213 -9.874054 -9.870664 -9.869455 -0.932453 -0.877546 -0.732737 -0.694817 -0.672354 -0.645243 -0.630988 -0.609487 -0.555997 -0.554654 -0.480019 -0.473846 -0.442085 -0.425484 -0.409766 -0.397731 -0.379114 -0.369865 -0.365661 -0.360217 -0.349634 -0.343861 -0.336944 -0.334131 -0.330647 -0.326094 -0.319385 -0.300463 -0.296147 -0.278422 -0.275263 -0.226614 -0.170935 -0.149416 0.018115 0.034390 0.064457 0.076127 0.086403 0.095533 0.101953 0.106092 0.117062 0.122646 0.131615 0.134416 0.149796 0.156092 0.162012 0.162726 0.166568 0.168862 0.171931 0.181521 0.188569 0.193076 0.211657 0.224432 0.227120 0.233735 0.241471 0.244672 0.253057 0.260508 0.275067 0.286830 0.297668 0.302042 0.314878 0.317234 0.326260 0.336225 0.350132 0.360193 0.367082 0.377485 0.384050 0.397243 0.410214 0.417586 0.437542 0.439308 0.455697 0.460413 0.478870 0.503205 0.519019 0.528685 0.547414 0.582159 0.588792 0.594995 0.649484 0.670265 0.710412 0.731149 0.763806 0.789770 0.834673 0.837230 0.872157 0.891889 0.896338 0.911103 0.946883 0.973335 0.987582 1.026493 1.034389 1.047269 1.051821 1.065374 1.078542 1.085400 1.101122 1.128586 1.134974 1.143936 1.171230 1.204988 1.223230 1.241349 1.246727 1.254875 1.295089 1.333027 1.343048 1.378314 1.518064 1.644617 22.383111 22.478090 22.551049 22.596750 22.626055 22.652944 22.657149 22.660406 22.728170 22.853016 31.538017 41.470573 29.118947 22.045700 15.960049 15.957676 15.956135 15.956272 15.956310 15.956087 15.956654 15.956667 15.955000 15.954799 2.526337 1.828583 1.539421 1.470184 1.562801 1.393964 1.416040 1.515883 1.570425 1.595959 1.352792 1.481664 1.414671 1.350678 1.187849 1.280980 1.158442 1.025493 1.142926 1.025127 0.947943 1.133714 1.101966 0.984842 1.446132 1.429625 1.132297 1.478984 1.509283 1.721513 1.521339 2.198147 1.480573 1.274254 1.562400 1.515704 1.501907 1.305577 1.124548 1.403500 1.214106 1.244594 1.104148 1.102604 1.016204 1.163423 1.342089 1.148080 1.056915 1.226768 0.939542 1.017656 1.030795 0.920854 1.070330 1.263690 1.354464 1.466442 1.412872 1.180470 1.237892 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13238 0.85948 0.94931 0.90670 1.27728 1.00944 1.14442 0.47228 0.25548 0.41309 1.15918 0.83106 0.82398 0.71891 0.96868 0.98150 1.13669 0.09455 0.10336 0.39185 1.17432 0.81411 0.75055 0.31191 0.89827 0.80896 0.87119 -0.01383 -0.07159 0.21826 1.17430 0.81412 0.74815 0.31830 0.85567 0.85357 0.87328 0.00522 -0.07204 0.22357 1.17430 0.81400 0.74062 0.41887 0.88477 0.88761 0.83906 -0.03671 -0.06640 0.22423 1.17430 0.81399 0.74079 0.41805 0.88352 0.88981 0.83692 -0.04052 -0.06432 0.22078 1.17429 0.81424 0.73488 0.63820 0.79361 0.95480 0.90104 0.06843 0.19660 0.12877 1.17417 0.81431 0.72069 0.71305 0.92224 0.89507 0.91960 0.23896 0.20240 0.20683 1.17418 0.81433 0.72105 0.71051 0.93128 0.88485 0.91853 0.25087 0.17546 0.21776 1.17420 0.81432 0.72182 0.71755 0.90673 0.90223 0.91825 0.21750 0.20568 0.22867 1.17420 0.81432 0.72183 0.71753 0.89388 0.91602 0.91738 0.20116 0.22344 0.22793 1.17444 0.81427 0.74678 0.59596 0.92371 0.76746 0.88459 0.17553 0.08804 0.13824 0.51339 0.26395 0.51257 0.27402 0.51028 0.25424 0.50957 0.27781 0.50748 0.25408 0.51006 0.26881 0.50889 0.26757 0.50980 0.25212 0.51251 0.27704 0.50948 0.26732 0.50960 0.26879 0.50943 0.26691 0.51258 0.27832 0.50946 0.26742 0.51387 0.29661 0.51486 0.24994 0.49146 0.17551 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.419851 -0.209756 0.237850 0.205853 0.119651 0.126681 -0.404871 -0.807330 -0.798821 -0.806951 -0.807694 -0.309017 0.222665 0.213410 0.235479 0.212616 0.238433 0.221130 0.223536 0.238078 0.210450 0.223207 0.221611 0.223657 0.209104 0.223120 0.189521 0.235202 0.333035 0.00000 7.84422255e-01 2.65131192e-01 -8.55443106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9938 0.6739 -2.1743 3.0261 -66.7898 -67.9089 -79.2031 -0.0351 -8.2691 1.3708 4.5108 3.3917 -7.9025 -0.0351 -8.2691 1.3708 19.3544 -0.2616 -4.4676 7.1167 -4.4648 -19.4065 -8.1485 3.8256 -0.2717 3.6831 -1736.1873 -1091.1922 -246.2718 -37.2367 -43.6874 -22.2819 0.3189 -6.5986 3.2649 -463.2174 -378.1825 -227.2035 9.3493 7.4205 7.2857 0 -520.5303056 8.859E-9 4.08E-5 3.3536639,2.5216685,-5.8753324,-0.0260965,-6.1479019,1.0191381 C01 [X(C10H17N1O1)] 0.7844223 0.2651312 -0.8554431 @ 0.000038532 -0.000074188 0.000030830 -0.000037163 -0.000071703 -0.000116306 0.000049928 -0.000011719 0.000040807 0.000038979 0.000048164 0.000128918 -0.000006818 -0.000004285 0.000022765 -0.000040510 0.000000052 -0.000117266 0.000064209 0.000036213 0.000145524 -0.000062472 0.000058897 -0.000044390 0.000005289 -0.000045037 0.000000426 0.000032301 0.000030170 0.000007257 0.000030102 -0.000003876 -0.000024332 -0.000094458 0.000041759 -0.000118464 0.000002230 0.000010238 -0.000029422 -0.000007589 0.000006479 -0.000025273 0.000023242 -0.000016085 0.000022804 0.000004338 -0.000012027 0.000008274 0.000000423 -0.000021000 0.000007800 0.000003789 0.000023821 -0.000003281 -0.000007461 0.000001733 -0.000006324 0.000010586 0.000012325 0.000001430 -0.000022307 -0.000006604 -0.000017294 0.000000861 -0.000023014 0.000021428 -0.000015035 0.000007970 0.000021258 -0.000005618 0.000008269 0.000004227 -0.000013960 -0.000000428 0.000005468 -0.000021721 0.000005410 0.000006888 0.000007717 0.000000734 -0.000008542 0.000023997 -0.000001297 0.000003717 -0.000001413 -0.000000970 0.000031072 150.11309999999997 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247480 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5707.inp" -scrdir="/scratch/" chk=000247480-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247480 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000129 0.000038 0.066859 0.014523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.161355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.3112736943 154 356 154 46 46 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169098 0.000000 3.557977 1.410289 0.000000 4.220733 1.412426 2.304334 0.000000 4.694121 2.269179 1.403000 2.303005 0.000000 5.027810 2.271026 2.305188 1.402434 1.449984 0.000000 2.527594 1.464204 2.564749 2.542879 3.691557 3.682727 0.000000 3.432954 2.553040 1.503356 3.738762 2.635667 3.784814 3.082977 0.000000 4.823176 2.551608 3.737133 1.504268 3.784692 2.638981 3.034983 5.082224 0.000000 5.816500 3.741313 2.609724 3.758863 1.509078 2.624023 5.112915 3.286243 5.194657 0.000000 6.400015 3.743130 3.761154 2.609226 2.625107 1.508915 5.097991 5.194016 3.292159 3.180229 0.000000 1.468256 2.541430 3.482138 3.406196 4.559724 4.523713 1.547856 3.813990 3.665941 5.918963 5.858389 0.000000 2.731724 2.104379 2.724966 3.384064 4.033988 4.337424 1.107047 2.725127 4.026490 5.308970 5.808599 2.182166 0.000000 3.439025 2.096651 3.378074 2.694124 4.316069 4.002733 1.106907 4.049224 2.671941 5.788467 5.269925 2.160509 1.776328 0.000000 4.350576 3.446236 2.141927 4.438658 2.778067 4.151160 4.159386 1.102586 5.877562 2.875820 5.397848 4.862407 3.805367 5.098340 0.000000 3.805756 2.901859 2.187623 4.174413 3.378344 4.401552 3.084776 1.109499 5.386556 4.068696 5.830784 4.024862 2.380134 3.910754 1.776407 0.000000 2.637384 2.916091 2.172669 4.166662 3.334385 4.367447 3.126410 1.107169 5.398813 4.006875 5.788817 3.393703 2.802735 4.206554 1.782303 1.793513 0.000000 4.385634 2.907359 4.179336 2.190150 4.406128 3.382923 3.027750 5.397969 1.108615 5.837776 4.074645 3.175400 4.115289 2.697577 6.271288 5.747181 5.493668 0.000000 5.246454 2.923280 4.174751 2.188323 4.379393 3.351509 3.091580 5.404238 1.109566 5.799756 4.023892 3.949600 3.938900 2.378412 6.252724 5.486412 5.799077 1.785457 0.000000 5.775535 3.446102 4.439500 2.141828 4.153679 2.782436 4.113824 5.879264 1.102600 5.401739 2.883936 4.686673 5.090862 3.761306 6.560723 6.259535 6.250050 1.777560 1.777192 0.000000 5.764681 4.116636 2.772978 4.468084 2.177381 3.530961 5.330809 2.898796 5.959551 1.104312 4.262949 6.089312 5.327117 6.127112 2.167862 3.669468 3.587714 6.532067 6.510365 6.301455 0.000000 6.161213 4.351893 3.345213 4.183705 2.175392 2.950503 5.739289 4.063341 5.527764 1.107828 3.155989 6.337557 6.064743 6.432732 3.649538 4.972266 4.582099 6.076002 6.283564 5.595771 1.781206 0.000000 6.746175 4.343192 3.325591 4.197175 2.178010 2.979018 5.730257 4.028517 5.538766 1.108190 3.207320 6.710807 5.890973 6.267175 3.585086 4.613985 4.892401 6.331300 6.026134 5.628666 1.782467 1.778574 0.000000 6.645195 4.355649 4.188149 3.346320 2.953666 2.175734 5.730432 5.522679 4.078449 3.156049 1.107894 6.291955 6.450388 6.038063 5.599210 6.309160 6.007917 4.674841 4.943517 3.648783 4.220592 2.746062 3.313298 0.000000 6.721668 4.119390 4.470587 2.773411 3.532096 2.177788 5.306742 5.960088 2.906992 4.263115 1.104496 5.990278 6.139102 5.284739 6.299043 6.534929 6.490908 3.656711 3.625022 2.176771 5.330979 4.220546 4.285237 1.781946 0.000000 7.202781 4.342926 4.197646 3.323747 2.978660 2.177502 5.716476 5.541530 4.024974 3.207725 1.108124 6.661538 6.297212 5.840891 5.615666 6.074223 6.289620 4.941192 4.546122 3.603328 4.285372 3.315640 2.848913 1.778071 1.781995 0.000000 2.132282 3.456114 4.473928 4.262724 5.594161 5.489655 2.177025 4.691980 4.238251 6.977107 6.792546 1.112800 2.585647 2.376580 5.768553 4.709557 4.250293 3.640679 4.307543 5.273894 7.128775 7.433912 7.726961 7.287989 6.823390 7.576562 0.000000 2.045414 2.721591 3.741655 3.152441 4.542411 4.251806 2.187490 4.373991 3.205356 5.910523 5.416782 1.101671 3.090385 2.600230 5.345408 4.776331 3.986794 2.498227 3.718682 4.096984 6.232265 6.165842 6.718468 5.764369 5.428255 6.333421 1.800049 0.000000 0.990990 3.542611 3.781360 4.775283 5.061001 5.564767 2.740357 3.293963 5.447077 6.113222 7.008451 2.019175 2.533814 3.653647 4.205462 3.436330 2.451754 5.107610 5.727576 6.455570 5.915965 6.577063 7.004446 7.310588 7.395228 7.717834 2.394195 2.877317 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3/rA:29ONC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2351402 0.7123558 0.5036132 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= 5671 NPrTT= 28269 LenC2= 5423 LenP2D= 18587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.230717953487 -520.293280191894 -0.062562238408 -520.488782205211 -0.195502013317 -520.502134574527 -0.013352369316 -520.529021461974 -0.026886887447 -520.530296539503 -0.001275077529 -520.530324090821 -0.000027551318 -520.530325031380 -0.000000940559 -520.530304815174 0.000020216206 -520.530304925518 -0.000000110344 -520.530305083680 -0.000000158162 -520.530305191978 -0.000000108297 -520.530305194557 -0.000000002579 -520.530305194677 -0.000000000120 -520.530305194731 -0.000000000055 -520.530305194729 0.000000000003 -520.530305195 16 5.178622595313e+02 -2.678078223327e+03 9.063743849064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098402. 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= 11935 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= 5.52D-15 1.11D-09 XBig12= 1.79D+02 7.86D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 5.24D+01 2.34D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 9.39D-02 4.56D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 7.27D-05 1.00D-03. 40 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 2.35D-09 4.00D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 1.79D-13 3.61D-08. 1 vectors produced by pass 6 Test12= 5.52D-15 1.11D-09 XBig12= 1.99D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.586 1.357 131.441 -10.659 0.640 81.680 227.647 2.264 219.382 -24.418 -0.051 137.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.300S 2018-01-26T03:19:20.000+01:00 -18.76499 -14.02123 -9.95165 -9.94197 -9.90422 -9.90381 -9.89188 -9.88637 -9.87521 -9.87405 -9.87067 -9.86946 -0.93245 -0.87755 -0.73274 -0.69482 -0.67235 -0.64524 -0.63099 -0.60949 -0.55600 -0.55465 -0.48002 -0.47385 -0.44209 -0.42548 -0.40977 -0.39773 -0.37911 -0.36987 -0.36566 -0.36022 -0.34963 -0.34386 -0.33694 -0.33413 -0.33065 -0.32609 -0.31938 -0.30046 -0.29615 -0.27842 -0.27526 -0.22661 -0.17094 -0.14942 0.01811 0.03439 0.06446 0.07613 0.08640 0.09553 0.10195 0.10609 0.11706 0.12264 0.13161 0.13442 0.14980 0.15609 0.16201 0.16273 0.16657 0.16886 0.17193 0.18152 0.18857 0.19308 0.21166 0.22443 0.22712 0.23374 0.24147 0.24468 0.25305 0.26051 0.27507 0.28683 0.29767 0.30205 0.31488 0.31724 0.32626 0.33623 0.35013 0.36019 0.36708 0.37749 0.38405 0.39724 0.41020 0.41757 0.43755 0.43931 0.45570 0.46040 0.47887 0.50320 0.51901 0.52868 0.54741 0.58216 0.58880 0.59499 0.64948 0.67027 0.71042 0.73115 0.76381 0.78977 0.83468 0.83723 0.87216 0.89189 0.89634 0.91110 0.94688 0.97334 0.98758 1.02649 1.03439 1.04727 1.05182 1.06537 1.07854 1.08540 1.10112 1.12859 1.13497 1.14394 1.17123 1.20499 1.22323 1.24135 1.24671 1.25487 1.29508 1.33303 1.34305 1.37831 1.51806 1.64462 22.38311 22.47809 22.55105 22.59675 22.62605 22.65294 22.65715 22.66041 22.72817 22.85301 31.53802 41.47058 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.419865 -0.209749 0.237889 0.205817 0.119658 0.126686 -0.404939 -0.807334 -0.798812 -0.806954 -0.807684 -0.308959 0.222683 0.213417 0.235477 0.212614 0.238428 0.221128 0.223534 0.238077 0.210449 0.223206 0.221612 0.223657 0.209105 0.223121 0.189515 0.235190 0.333033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.086831 -0.209749 0.237889 0.205817 0.119658 0.126686 0.031161 -0.120815 -0.116073 -0.151687 -0.151801 0.115745 0.00000 7.95260177e-01 2.68709248e-01 -8.44246357e-01 1.40586036e+02 1.35659409e+00 1.31440704e+02 -1.06592117e+01 6.40477221e-01 8.16800948e+01 -15.8041 -4.3771 -0.0006 0.0005 0.0007 10.7846 53.5250 69.7077 85.6478 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 53.5009 69.5762 85.5961 92.7730 115.3710 130.2814 147.8091 161.4369 169.0542 221.9379 251.9932 277.2738 291.0271 295.5806 313.3294 325.8732 362.8580 475.3413 541.9568 557.6788 568.6455 588.4137 634.2028 660.7303 788.2709 802.1460 854.0207 947.3604 954.2348 976.1332 1026.1344 1030.2666 1033.6365 1043.2584 1047.3027 1051.2862 1082.8733 1089.9855 1154.0186 1199.0413 1213.3990 1268.3093 1327.1680 1362.0499 1373.8341 1383.2181 1390.0562 1395.8883 1403.2525 1414.1955 1415.1069 1440.2912 1454.6005 1458.2159 1463.1891 1468.2512 1469.5510 1471.3323 1473.8209 1476.0489 1484.6265 1485.9596 1569.3346 1616.5252 2944.6224 2946.9607 2952.6836 2958.3485 2959.3116 2992.4458 3007.6312 3024.4618 3025.1510 3026.1453 3043.6907 3067.1304 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