Gaussian 09 GINC-KIMIK2123 CBGUSER 000095056 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28486.inp" -scrdir="/scratch/" chk=000095056.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095056 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 12 12 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 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 0 2 0 0 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 29 3 6 9 4 15 16 5 17 18 7 8 7 19 20 21 10 11 22 23 24 12 25 13 26 14 27 14 28 1.3608 0.9727 1.4659 1.471 1.4613 1.5362 1.0985 1.0969 1.5118 1.0971 1.0977 1.3464 1.4825 1.5053 1.0968 1.098 1.0859 1.3966 1.3967 1.096 1.0957 1.0956 1.3949 1.0866 1.3948 1.0864 1.3949 1.0868 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 6 2 2 2 4 4 15 3 3 3 5 5 17 4 4 7 2 2 2 7 7 19 5 5 6 5 5 10 2 2 2 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 6 9 9 4 15 16 15 16 16 5 17 18 17 18 18 7 8 8 7 19 20 19 20 20 6 21 21 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 108.9075 110.6815 111.1392 110.737 109.8298 111.0068 110.4433 110.1555 108.1265 107.205 113.0002 107.8481 108.7919 110.3381 109.0659 107.6455 119.7577 118.3326 121.9091 114.0424 108.437 111.0901 107.9818 107.6737 107.3738 122.7108 121.9911 115.295 120.1453 120.111 119.7437 112.2394 110.5442 110.514 108.373 108.297 106.6776 120.1232 122.1667 117.6938 120.1293 121.882 117.9853 120.0061 119.3022 120.6909 120.0037 119.6822 120.3139 119.9923 120.0136 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 9 9 9 3 3 3 9 9 9 3 3 3 6 6 6 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 2 2 19 19 20 20 5 5 11 11 5 5 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 28 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 4 15 16 4 15 16 7 19 20 7 19 20 22 23 24 22 23 24 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 6 21 6 21 10 11 10 11 5 21 5 21 5 21 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 0.0265 -179.9885 63.2001 -58.8622 -177.6316 -173.3137 64.624 -54.1454 -46.1791 -166.5141 75.7154 -169.8968 69.7682 -48.0022 -60.5982 178.2771 60.4081 62.8561 -58.2686 -176.1376 -48.0578 -170.2894 73.2266 74.5099 -47.7218 -164.2057 -168.6374 69.1309 -47.3531 16.7154 -163.5656 137.542 -42.739 -104.4138 75.3052 0.2207 179.5531 -179.4879 -0.1555 150.294 -29.6776 -29.9934 150.035 14.2601 -165.1137 134.8497 -44.5241 -109.4979 71.1283 -179.9727 -1.4778 -0.001 178.4939 179.9741 -0.7103 0.0024 179.318 -0.0002 179.6736 -178.5613 1.1125 -0.0026 179.8536 -179.3445 0.5117 179.985 0.0 0.3159 -179.6692 -179.9837 0.0014 0.1611 -179.8539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 6555 NPrTT= 33235 LenC2= 5992 LenP2D= 20344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.52D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00713 0.00889 0.00963 0.01338 0.01354 0.01621 0.01816 0.02067 0.02143 0.02145 0.02151 0.02153 0.02156 0.02159 0.02166 0.02191 0.02216 0.03518 0.04521 0.04651 0.05518 0.06048 0.06658 0.07083 0.07492 0.08477 0.08962 0.09152 0.09964 0.10349 0.12104 0.14698 0.15726 0.15947 0.15997 0.15998 0.15999 0.16013 0.16067 0.16147 0.16914 0.17930 0.20001 0.21769 0.22212 0.22917 0.24545 0.24871 0.25040 0.27918 0.28713 0.30161 0.30981 0.33183 0.33690 0.33892 0.33994 0.34021 0.34070 0.34102 0.34122 0.34169 0.34372 0.34834 0.35099 0.35204 0.35227 0.35258 0.35640 0.36473 0.36825 0.42126 0.42326 0.45524 0.46553 0.46893 0.49221 0.52257 0.53202 0.55421 RFO step: Lambda=-4.23829162D-07. 1 2 0.00083331 0.00000044 0.00000157 0.00000153 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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.66061 1.86955 2.79442 2.79213 2.78273 2.91061 2.12021 2.08993 2.88530 2.09329 2.09448 2.58117 2.81579 2.85686 2.09667 2.13014 2.07405 2.69044 2.69407 2.11811 2.08902 2.08734 2.66135 2.06982 2.66012 2.06896 2.67682 2.07528 2.66830 2.06726 1.93229 1.95163 1.98070 1.95665 1.92405 1.95010 1.89023 1.90786 1.91856 1.87221 1.94788 1.90621 1.89857 1.92260 1.91656 1.87021 2.07712 2.06410 2.14187 1.97367 1.89279 1.94602 1.91049 1.89046 1.84595 2.16967 2.10293 2.01030 2.13261 2.10679 2.04376 1.97960 1.91379 1.91625 1.88082 1.88664 1.88406 2.12426 2.08814 2.07045 2.12809 2.08842 2.06654 2.08927 2.09326 2.10056 2.08702 2.11970 2.07646 2.14588 2.04345 2.09381 0.01318 -3.13843 1.10887 -1.01632 -3.07467 -2.93989 1.21810 -0.84025 -0.73879 -2.86112 1.39652 -2.98597 1.17489 -0.85066 -1.11036 3.06947 1.00224 1.12146 -0.98190 -3.04913 -0.88948 -3.01953 1.22781 1.26056 -0.86949 -2.90534 -2.97199 1.18115 -0.85470 0.34847 -2.80784 2.46905 -0.68726 -1.75834 1.36854 -0.00027 3.11401 -3.12646 -0.01218 2.75680 -0.37808 -0.40009 2.74821 0.18673 -2.92886 2.29906 -0.81652 -1.97931 1.18829 3.13090 -0.03940 -0.01718 3.09571 -3.12948 -0.00595 0.01850 -3.14116 0.00485 3.13167 -3.10832 0.01850 -0.00738 3.13249 -3.13112 0.00874 3.13831 0.00701 0.01155 -3.11975 -3.13766 -0.00577 0.00562 3.13751 -0.00023 0.00000 -0.00007 -0.00004 -0.00004 0.00006 0.00005 0.00004 -0.00002 0.00004 0.00001 -0.00005 0.00007 0.00011 0.00004 0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00004 0.00004 0.00007 0.00001 0.00012 0.00001 0.00012 0.00005 0.00003 0.00002 0.00009 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00008 0.00006 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00007 0.00004 0.00002 0.00007 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00043 -0.00020 -0.00017 -0.00007 -0.00020 0.00027 -0.00006 0.00000 0.00009 -0.00005 0.00000 -0.00007 0.00028 0.00023 0.00006 -0.00016 0.00004 -0.00020 -0.00002 -0.00008 0.00004 0.00007 0.00029 -0.00001 0.00026 -0.00005 0.00032 0.00007 -0.00004 0.00008 0.00022 0.00011 0.00005 0.00011 0.00023 0.00004 0.00028 0.00006 -0.00061 -0.00002 0.00026 -0.00035 -0.00013 0.00004 0.00006 0.00011 -0.00010 0.00010 0.00001 0.00030 0.00016 0.00018 -0.00051 -0.00025 0.00009 -0.00003 0.00041 -0.00037 -0.00020 -0.00004 0.00024 0.00006 0.00011 0.00019 0.00003 -0.00001 -0.00043 -0.00031 0.00057 -0.00025 -0.00004 0.00034 -0.00029 0.00030 -0.00033 0.00003 0.00009 -0.00033 0.00024 -0.00008 0.00037 -0.00028 0.00006 0.00010 -0.00079 -0.00105 -0.00122 -0.00048 -0.00074 -0.00091 0.00059 0.00093 0.00062 0.00032 0.00066 0.00035 -0.00056 -0.00073 -0.00039 -0.00025 -0.00042 -0.00008 0.00059 0.00060 0.00074 0.00083 0.00085 0.00098 0.00048 0.00050 0.00063 -0.00058 -0.00032 -0.00082 -0.00056 -0.00062 -0.00037 0.00054 0.00081 0.00027 0.00054 -0.00044 -0.00066 -0.00017 -0.00040 -0.00054 -0.00081 -0.00050 -0.00076 -0.00079 -0.00106 0.00008 0.00060 0.00029 0.00082 -0.00010 -0.00009 -0.00031 -0.00030 -0.00006 0.00024 -0.00059 -0.00029 0.00010 0.00009 0.00008 0.00006 -0.00013 -0.00017 -0.00042 -0.00047 0.00011 0.00016 0.00013 0.00017 -0.00019 0.00015 -0.00017 -0.00023 -0.00010 0.00006 0.00016 0.00011 -0.00020 0.00014 0.00001 -0.00007 0.00000 0.00015 0.00009 0.00015 0.00007 0.00009 -0.00017 0.00017 0.00010 0.00006 -0.00010 0.00001 0.00004 0.00004 -0.00003 0.00008 0.00007 -0.00002 0.00042 0.00043 0.00020 -0.00001 0.00028 0.00018 -0.00027 -0.00023 0.00000 0.00003 -0.00001 -0.00001 0.00008 -0.00017 0.00021 -0.00009 0.00008 0.00006 -0.00013 -0.00010 -0.00008 0.00000 -0.00006 0.00024 0.00000 0.00015 0.00007 -0.00022 -0.00003 0.00019 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0.00000 0.00030 -0.00001 0.00029 0.00015 0.00003 0.00006 0.00064 0.00055 0.00026 0.00010 0.00052 0.00022 0.00000 -0.00017 -0.00061 0.00001 0.00025 -0.00036 -0.00005 -0.00014 0.00026 0.00002 -0.00001 0.00015 -0.00013 0.00020 0.00008 0.00018 -0.00057 -0.00001 0.00010 0.00012 0.00048 -0.00059 -0.00023 0.00014 0.00009 0.00012 0.00023 0.00005 0.00001 -0.00009 -0.00035 -0.00014 0.00043 -0.00028 -0.00002 0.00028 -0.00026 0.00031 -0.00020 -0.00010 0.00021 -0.00058 0.00038 -0.00001 0.00046 -0.00044 0.00013 0.00030 -0.00144 -0.00173 -0.00187 -0.00060 -0.00090 -0.00104 0.00146 0.00200 0.00173 0.00056 0.00110 0.00083 -0.00122 -0.00147 -0.00122 -0.00015 -0.00040 -0.00015 0.00113 0.00138 0.00158 0.00163 0.00188 0.00209 0.00118 0.00143 0.00164 -0.00100 -0.00018 -0.00138 -0.00056 -0.00127 -0.00045 0.00111 0.00116 0.00025 0.00029 0.00002 -0.00021 0.00087 0.00064 -0.00140 -0.00146 -0.00158 -0.00163 -0.00177 -0.00182 0.00024 0.00063 0.00046 0.00085 -0.00013 -0.00016 -0.00035 -0.00037 -0.00014 0.00009 -0.00053 -0.00030 -0.00009 -0.00007 -0.00007 -0.00005 -0.00014 -0.00032 -0.00037 -0.00056 0.00027 0.00044 0.00025 0.00042 2.65999 1.86949 2.79409 2.79182 2.78244 2.91095 2.12031 2.09004 2.88519 2.09338 2.09449 2.58103 2.81607 2.85724 2.09681 2.13013 2.07416 2.69033 2.69389 2.11820 2.08916 2.08747 2.66153 2.06982 2.66042 2.06895 2.67711 2.07543 2.66833 2.06732 1.93293 1.95217 1.98096 1.95674 1.92457 1.95033 1.89023 1.90769 1.91795 1.87222 1.94813 1.90585 1.89852 1.92246 1.91683 1.87023 2.07711 2.06425 2.14174 1.97387 1.89287 1.94620 1.90991 1.89045 1.84605 2.16979 2.10340 2.00970 2.13238 2.10693 2.04386 1.97972 1.91402 1.91630 1.88083 1.88655 1.88372 2.12412 2.08857 2.07016 2.12807 2.08870 2.06628 2.08958 2.09305 2.10046 2.08722 2.11912 2.07684 2.14587 2.04390 2.09337 0.01331 -3.13813 1.10744 -1.01805 -3.07654 -2.94050 1.21720 -0.84129 -0.73733 -2.85912 1.39825 -2.98541 1.17598 -0.84983 -1.11158 3.06799 1.00102 1.12132 -0.98230 -3.04928 -0.88835 -3.01815 1.22939 1.26219 -0.86761 -2.90325 -2.97081 1.18258 -0.85306 0.34747 -2.80802 2.46767 -0.68782 -1.75962 1.36808 0.00084 3.11517 -3.12621 -0.01188 2.75681 -0.37829 -0.39922 2.74886 0.18532 -2.93032 2.29749 -0.81815 -1.98107 1.18647 3.13114 -0.03877 -0.01672 3.09655 -3.12961 -0.00611 0.01815 -3.14154 0.00471 3.13177 -3.10885 0.01821 -0.00747 3.13242 -3.13119 0.00869 3.13817 0.00669 0.01117 -3.12031 -3.13739 -0.00533 0.00587 3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000036 0.003444 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.567442e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 29 3 6 9 4 15 16 5 17 18 7 8 7 19 20 21 10 11 22 23 24 12 25 13 26 14 27 14 28 1.4079 0.9893 1.4787 1.4775 1.4726 1.5402 1.122 1.1059 1.5268 1.1077 1.1084 1.3659 1.4901 1.5118 1.1095 1.1272 1.0975 1.4237 1.4256 1.1209 1.1055 1.1046 1.4083 1.0953 1.4077 1.0948 1.4165 1.0982 1.412 1.0939 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 14 3 3 6 2 2 2 4 4 15 3 3 3 5 5 17 4 4 7 2 2 2 7 7 19 5 5 6 5 5 10 2 2 2 22 22 23 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 6 9 9 4 15 16 15 16 16 5 17 18 17 18 18 7 8 8 7 19 20 19 20 20 6 21 21 10 11 11 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 110.7122 111.8199 113.4857 112.1076 110.2402 111.7326 108.3022 109.3122 109.9256 107.2699 111.6053 109.2177 108.78 110.1568 109.811 107.1554 119.01 118.2642 122.7201 113.0829 108.4489 111.4988 109.4629 108.3151 105.7654 124.3129 120.4887 115.1816 122.1897 120.7102 117.0991 113.4227 109.652 109.7932 107.763 108.0967 107.9489 121.7109 119.6414 118.6278 121.9304 119.6575 118.4043 119.7065 119.9348 120.3533 119.5773 121.45 118.9726 122.9498 117.081 119.9667 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 29 29 6 6 6 9 9 9 3 3 3 9 9 9 3 3 3 6 6 6 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 8 8 4 4 7 7 2 2 19 19 20 20 5 5 11 11 5 5 10 10 8 8 25 25 8 8 26 26 10 10 27 27 11 11 28 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 4 15 16 4 15 16 7 19 20 7 19 20 22 23 24 22 23 24 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 6 21 6 21 10 11 10 11 5 21 5 21 5 21 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 0.7551 -179.8187 63.5337 -58.2308 -176.1653 -168.4435 69.792 -48.1425 -42.3294 -163.93 80.0146 -171.0834 67.316 -48.7393 -63.6189 175.8675 57.4239 64.2551 -56.2585 -174.7021 -50.9633 -173.0062 70.3484 72.2248 -49.818 -166.4635 -170.2824 67.6748 -48.9706 19.9657 -160.8774 141.466 -39.3771 -100.7456 78.4113 -0.0156 178.4197 -179.133 -0.6977 157.9528 -21.6626 -22.9236 157.4611 10.6986 -167.8114 131.7267 -46.7833 -113.4059 68.084 179.3871 -2.2574 -0.9844 177.371 -179.306 -0.3411 1.0597 -179.9754 0.2777 179.4317 -178.0939 1.0602 -0.4226 179.4784 -179.3999 0.501 179.812 0.4017 0.6615 -178.7488 -179.7746 -0.3305 0.3219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.476817 0.000000 7.936427 1.465934 0.000000 6.491675 2.457003 1.536232 0.000000 5.636766 2.856495 2.541758 1.511809 0.000000 7.939701 1.470961 2.415740 2.910635 2.503890 0.000000 6.450891 2.496792 2.816054 2.473676 1.346434 1.505324 0.000000 4.154222 4.330565 3.894926 2.571171 1.482544 3.878205 2.474074 0.000000 9.910571 1.461262 2.414392 3.765488 4.275253 2.412710 3.771628 5.757145 0.000000 3.658389 5.239214 4.934769 3.799877 2.495577 4.445056 2.959441 1.396570 6.595609 0.000000 3.658374 5.104601 4.494848 2.975067 2.495264 4.959712 3.679612 1.396704 6.544214 2.415916 0.000000 2.386472 6.586873 6.206006 4.947338 3.776942 5.829438 4.333927 2.419021 7.966163 1.394944 2.789578 0.000000 2.386652 6.480260 5.862237 4.346038 3.776711 6.230708 4.854239 2.419123 7.923598 2.789723 1.394842 2.415822 0.000000 1.360836 7.117553 6.597115 5.167313 4.275931 6.596546 5.117233 2.793387 8.549906 2.416116 2.415924 1.394861 1.394774 0.000000 8.125302 2.123686 1.098451 2.174743 2.917308 2.673306 3.079987 4.180879 2.721668 5.013779 4.927575 6.288412 6.219858 6.805801 0.000000 8.602069 2.115534 1.096918 2.147504 3.458337 3.374452 3.862392 4.703180 2.630316 5.853119 5.056215 7.055810 6.410183 7.293877 1.767096 0.000000 6.247940 3.383375 2.144036 1.097140 2.154588 3.822933 3.280202 2.744496 4.549396 3.911798 2.910632 4.897689 4.142113 4.991523 2.402500 2.510479 0.000000 6.613500 2.802292 2.156716 1.097710 2.138860 3.467653 3.080783 2.952589 4.084625 4.311042 2.957394 5.333897 4.314120 5.335186 3.057921 2.382574 1.771671 0.000000 8.429885 2.094527 3.345671 3.789534 3.263647 1.096758 2.118547 4.514321 2.723966 4.988524 5.572736 6.325411 6.795573 7.117479 3.715773 4.185336 4.783312 4.137071 0.000000 8.385129 2.128772 2.814164 3.523866 3.123288 1.097997 2.115464 4.418363 2.593159 4.773995 5.609912 6.160525 6.828698 7.062053 2.631451 3.775524 4.243129 4.277597 1.768518 0.000000 6.241858 3.451850 3.890114 3.482544 2.131009 2.200457 1.085883 2.726332 4.606482 2.713507 4.027448 4.007050 4.991296 4.983160 4.057429 4.944754 4.203629 4.035570 2.432708 2.587682 0.000000 10.194172 2.132804 2.705462 4.155065 4.611654 2.719086 4.062628 6.070261 1.096016 6.777218 6.962727 8.158416 8.313091 8.840171 2.552263 2.992977 4.771913 4.697417 3.187384 2.437140 4.839576 0.000000 10.426181 2.111746 3.371108 4.562113 4.844506 2.657302 4.113959 6.302970 1.095662 7.055595 7.143532 8.429096 8.502767 9.072372 3.724522 3.640733 5.450975 4.784536 2.510846 2.871792 4.775800 1.777289 0.000000 10.433978 2.111337 2.678063 4.052856 4.867793 3.370520 4.596696 6.319727 1.095615 7.300603 6.922359 8.634264 8.316840 9.082208 3.108875 2.422259 4.746185 4.186505 3.685820 3.638365 5.513476 1.776400 1.757800 0.000000 4.513899 5.143499 5.004015 4.148218 2.743743 4.113463 2.731796 2.178740 6.384234 1.086601 3.415404 2.129658 3.875498 3.384569 4.938247 6.020792 4.359908 4.810387 4.608749 4.248802 2.224936 6.451363 6.770623 7.207667 0.000000 4.516938 4.886986 4.196416 2.680855 2.738077 5.051539 3.996329 2.175774 6.282678 3.413519 1.086419 3.875474 2.132620 3.386407 4.787903 4.546939 2.613312 2.332923 5.670184 5.795480 4.554757 6.795452 6.923904 6.498271 4.337235 0.000000 2.641135 7.363868 7.053046 5.890811 4.641528 6.459664 4.994923 3.398817 8.691907 2.147308 3.876310 1.086799 3.405323 2.162003 7.040423 7.957086 5.845883 6.347054 6.898469 6.673885 4.485689 8.810872 9.104616 9.432758 2.431947 4.962269 0.000000 2.634928 7.197799 6.513417 4.979112 4.644944 7.099931 5.788634 3.401395 8.627268 3.876366 2.151171 3.402710 1.086657 2.157827 6.937548 6.920991 4.696623 4.773334 7.657000 7.751363 5.994541 9.070649 9.230185 8.915040 4.962134 2.442803 4.307595 0.000000 0.972662 8.869555 8.393381 7.015718 6.022597 8.190856 6.688743 4.563022 10.279443 3.779238 4.327688 2.390686 3.187864 1.912006 8.502011 9.137665 6.803200 7.238577 8.649329 8.550497 6.342916 10.502026 10.757115 10.881166 4.452190 5.275860 2.217289 3.578786 0.000000 2.5758560 0.2901457 0.2678186 -9.90192 -9.90150 -9.90078 -9.90014 -9.89802 -9.89726 -9.89567 -9.88784 -9.88562 -0.99094 -0.84733 -0.78622 -0.73307 -0.68578 -0.67882 -0.67345 -0.62040 -0.58168 -0.56303 -0.55478 -0.53121 -0.49993 -0.46414 -0.45180 -0.42748 -0.41394 -0.41078 -0.39598 -0.38944 -0.38103 -0.37677 -0.36474 -0.35579 -0.34650 -0.34254 -0.32425 -0.32297 -0.32117 -0.29747 -0.29561 -0.28438 -0.27450 -0.22823 -0.22305 -0.17757 -0.15857 -0.03841 -0.03456 0.02537 0.03923 0.08028 0.08828 0.10180 0.11201 0.11935 0.12734 0.13019 0.13979 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13223 0.85950 0.94696 0.88040 1.04513 1.14166 1.29949 0.27038 0.32969 0.50569 1.15939 0.83088 0.83558 0.73252 0.90732 0.94598 1.16803 0.05122 0.08574 0.34218 1.17430 0.81415 0.73057 0.63082 0.88026 0.89566 0.87180 0.09374 0.16948 0.16696 1.17421 0.81411 0.72382 0.64588 0.87651 0.89661 0.92483 0.08680 0.17888 0.18687 1.17436 0.81389 0.75390 0.36744 0.90334 0.91308 0.78188 -0.09472 -0.11706 0.19139 1.17427 0.81414 0.73265 0.63677 0.89212 0.82982 0.94490 0.08940 0.08492 0.20157 1.17434 0.81401 0.74315 0.55409 0.89534 0.93552 0.79079 0.08228 0.16143 0.26386 1.17429 0.81385 0.75353 0.42992 0.91622 0.91407 0.80421 -0.09386 -0.23346 0.15562 1.17425 0.81427 0.73698 0.67085 0.80817 0.95238 0.94057 0.09295 0.23647 0.21071 1.17434 0.81397 0.75226 0.53323 0.92606 0.92470 0.78288 0.08306 0.16556 0.22184 1.17434 0.81399 0.75118 0.54532 0.92975 0.92884 0.77783 0.05941 0.15440 0.23498 1.17428 0.81407 0.74318 0.53465 0.93440 0.90345 0.82208 0.14421 0.11631 0.26760 1.17429 0.81408 0.74710 0.53105 0.93144 0.91558 0.80456 0.08149 0.14722 0.24173 1.17438 0.81401 0.77874 0.26456 0.77574 0.96362 0.82908 -0.00734 -0.07174 0.16273 0.52016 0.28629 0.52026 0.25744 0.51549 0.26872 0.51539 0.25937 0.51836 0.25009 0.51697 0.29606 0.52175 0.25171 0.51818 0.29227 0.51708 0.25622 0.51714 0.25109 0.52067 0.23956 0.52123 0.23473 0.51958 0.26173 0.51581 0.23423 0.49398 0.15284 -0.6794 -1.6953 1.3944 2.2979 -76.8987 -74.6900 -87.8855 -7.9647 -0.0363 -1.0387 2.9260 5.1347 -8.0608 -7.9647 -0.0363 -1.0387 18.5864 -0.0968 -2.2670 20.6643 -52.7737 20.3668 9.6738 -0.4821 -3.3927 -12.6055 -4298.8500 -551.0374 -179.7000 -265.4797 85.7703 -3.9080 -10.9006 5.0518 4.5456 -766.0976 -814.0887 -125.4590 -11.1535 8.0492 9.8260 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 0 174.13449999999995 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618148 0.000000 8.029692 1.478744 0.000000 6.592771 2.476873 1.540231 0.000000 5.754955 2.879628 2.536801 1.526836 0.000000 8.108425 1.477529 2.448260 2.959833 2.545435 0.000000 6.613553 2.494012 2.803500 2.493929 1.365898 1.511785 0.000000 4.265476 4.363752 3.893836 2.589623 1.490053 3.924658 2.507229 0.000000 10.075349 1.472558 2.467934 3.806398 4.324451 2.447282 3.798957 5.813881 0.000000 3.752085 5.312448 5.002495 3.885072 2.550980 4.525051 3.023721 1.423720 6.706313 0.000000 3.699989 5.182242 4.497288 2.982835 2.534253 5.055692 3.763691 1.425641 6.630370 2.430767 0.000000 2.481588 6.675356 6.281920 5.040009 3.846476 5.925579 4.418547 2.473503 8.088930 1.408326 2.814384 0.000000 2.405437 6.571895 5.885355 4.378331 3.836746 6.343594 4.959090 2.477255 8.025895 2.819724 1.407675 2.449160 0.000000 1.407936 7.215725 6.654933 5.238593 4.348632 6.710187 5.222090 2.858714 8.670946 2.442761 2.436699 1.416514 1.412006 0.000000 8.172832 2.161976 1.121966 2.184978 2.887326 2.726240 3.053583 4.137109 2.844873 5.056615 4.863134 6.332046 6.178544 6.814102 0.000000 8.730646 2.106399 1.105941 2.180930 3.486098 3.391125 3.865306 4.743845 2.618401 5.955291 5.103686 7.170862 6.476303 7.394144 1.794060 0.000000 6.303177 3.426235 2.173141 1.107721 2.173451 3.909137 3.325864 2.743653 4.626870 4.014955 2.813345 4.995565 4.086994 5.024943 2.442488 2.560331 0.000000 6.745967 2.801491 2.167928 1.108351 2.169505 3.480562 3.091495 3.010308 4.078319 4.395917 3.056031 5.438278 4.418559 5.446274 3.086577 2.433231 1.783190 0.000000 8.613228 2.109896 3.380134 3.826508 3.311850 1.109508 2.152735 4.572314 2.745801 5.064102 5.695601 6.420483 6.933365 7.243278 3.784623 4.196441 4.854764 4.121740 0.000000 8.598042 2.162053 2.905196 3.644437 3.213338 1.127221 2.151077 4.506272 2.655406 4.904051 5.733091 6.302569 6.972499 7.214889 2.745970 3.838675 4.418620 4.360177 1.783604 0.000000 6.402471 3.466544 3.889447 3.506416 2.142777 2.214062 1.097540 2.745527 4.652144 2.735092 4.111470 4.059466 5.097261 5.075002 4.035524 4.959069 4.249019 4.051457 2.484582 2.604057 0.000000 10.436545 2.176453 2.818643 4.276868 4.728952 2.798237 4.144643 6.195041 1.120855 6.969724 7.101914 8.362725 8.474452 9.033594 2.742064 3.025817 4.945038 4.773229 3.245781 2.534628 4.931757 0.000000 10.574600 2.117874 3.415025 4.580774 4.874709 2.671414 4.126478 6.340555 1.105462 7.135446 7.224642 8.522028 8.597491 9.173937 3.844291 3.629992 5.508390 4.740789 2.504221 2.908422 4.809529 1.798441 0.000000 10.553848 2.118985 2.708383 4.054749 4.888695 3.400018 4.607586 6.346561 1.104574 7.385404 6.969924 8.728576 8.377526 9.166983 3.215739 2.384253 4.774244 4.142783 3.705533 3.706925 5.546322 1.801538 1.787378 0.000000 4.635222 5.189068 5.071501 4.233010 2.776798 4.157910 2.752068 2.183834 6.479324 1.095302 3.430478 2.158979 3.914479 3.427251 5.002475 6.115775 4.497498 4.870731 4.636744 4.352434 2.172303 6.636675 6.827031 7.283930 0.000000 4.559943 4.944931 4.147609 2.621369 2.748204 5.131270 4.063420 2.185363 6.336575 3.430217 1.094847 3.909065 2.155573 3.419581 4.662716 4.543134 2.380216 2.415248 5.789161 5.893096 4.636287 6.887071 6.985951 6.509800 4.347854 0.000000 2.747240 7.464088 7.154333 6.007379 4.725190 6.564404 5.087325 3.463123 8.833436 2.175539 3.912457 1.098191 3.446343 2.187401 7.119627 8.095119 5.985680 6.461498 6.995084 6.827383 4.538034 9.040219 9.211001 9.548852 2.481201 5.007166 0.000000 2.599840 7.312514 6.544704 5.017512 4.720624 7.234676 5.913412 3.472661 8.745261 3.913550 2.187507 3.433690 1.093945 2.164928 6.893471 6.996959 4.619978 4.903101 7.823592 7.910395 6.124449 9.238675 9.347180 8.989207 5.008168 2.499445 4.341311 0.000000 0.989321 9.081083 8.568680 7.194402 6.210051 8.429544 6.918865 4.735001 10.523311 3.938664 4.419071 2.541990 3.244496 1.986531 8.643280 9.344486 6.954585 7.428761 8.894733 8.840212 6.564401 10.832621 10.979090 11.081039 4.648132 5.365500 2.385414 3.570968 0.000000 2.5269009 0.2821235 0.2591600 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5971 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.72D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.160193645728 -595.245647369199 -0.085453723471 -595.397824182417 -0.152176813217 -595.403203206383 -0.005379023967 -595.410701062918 -0.007497856535 -595.411394803572 -0.000693740654 -595.411422586717 -0.000027783145 -595.411429051471 -0.000006464754 -595.411370483113 0.000058568358 -595.411370418448 0.000000064665 -595.411370624729 -0.000000206281 -595.411370654362 -0.000000029632 -595.411370660236 -0.000000005874 -595.411370660522 -0.000000000286 -595.411370660550 -0.000000000028 -595.411370660563 -0.000000000013 -595.411370661 16 5.931983479826e+02 -3.074923910759e+03 1.041889681173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67296139e-01 -6.66997460e-01 5.48615768e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029089494 0.016136692 -0.004552888 -0.000535869 0.002355006 -0.003637285 0.010065053 0.004770134 -0.009578550 -0.003421019 0.000279307 0.001893277 0.007444579 0.006330993 0.002774128 0.006473255 0.002802853 -0.010135986 -0.012891776 -0.003849223 0.000402570 -0.030460215 -0.001516159 0.000024050 -0.002915029 0.003143784 -0.009647795 0.010789537 -0.009925675 0.003105330 0.009072452 0.007946486 -0.000563779 -0.007476114 -0.010477574 0.002448031 0.004085907 0.014228386 -0.004479436 -0.014171940 -0.001258308 -0.000252764 0.000431547 -0.004898777 0.013958763 -0.005706724 0.003570381 -0.001383089 0.005530450 0.003911430 0.003688519 -0.000426541 0.005273754 -0.004395911 -0.004755962 -0.004459416 -0.004825015 -0.006745688 -0.009894003 0.012315175 0.004416879 -0.005651349 -0.002169982 -0.005206428 -0.005648352 0.013361318 -0.001676802 -0.005024489 -0.003948451 -0.001341088 0.006151529 0.000195894 -0.006125027 -0.002365460 0.001375435 -0.004870954 0.002971019 -0.000639940 0.005389820 -0.006342250 0.002254194 0.005302543 0.002991161 -0.001092441 0.010635662 -0.011551881 0.003506627 0.030460215 0.007878456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.421258575791 -595.421289188614 -0.000030612822 -595.421288595068 0.000000593545 -595.421289564955 -0.000000969887 -595.421289565397 -0.000000000442 -595.421289573286 -0.000000007889 -595.421289573499 -0.000000000213 -595.421289573514 -0.000000000016 -595.421289573526 -0.000000000011 -595.421289574 9 5.923636772166e+02 -3.052169377859e+03 1.031039423853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 4160749568 MDV= 4055001501 LenX= 4055001501 LenY= 4054972160 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791755 -13.984596 -9.965680 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0.23796 0.51375 0.26964 0.51174 0.24038 0.48537 0.16203 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 C C H H H H H H H H H H H H H H H -0.433474 -0.076025 -0.415083 -0.499885 0.317764 -0.391961 -0.388148 0.336165 -0.619052 -0.353459 -0.364013 -0.404592 -0.375009 0.284931 0.187755 0.214593 0.211426 0.225035 0.228891 0.180865 0.211810 0.185682 0.222160 0.226829 0.226325 0.243382 0.216615 0.247876 0.352598 0.00000 -2.94311969e-01 -6.60833991e-01 4.44805173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7481 -1.6797 1.1306 2.1585 -75.2943 -74.7336 -88.8828 -8.4828 -0.1143 -0.6912 4.3426 4.9033 -9.2459 -8.4828 -0.1143 -0.6912 28.2464 0.6168 -5.0332 19.2592 -55.8180 14.8872 7.4372 0.0162 -3.8985 -10.4267 -4339.3763 -574.7064 -167.1196 -298.6655 73.5859 -7.1383 -10.8939 3.8106 1.8514 -793.2820 -844.3287 -131.0150 -6.9501 8.7781 7.4273 0 -595.4212896 5.232E-9 7.844E-5 3.2286057,3.6454757,-6.8740814,-6.3067583,-0.0849733,-0.5139181 C01 [X(C12H15N1O1)] -0.294312 -0.660834 0.4448052 @ -0.000270430 -0.000080922 0.000026722 -0.000010973 0.000008063 0.000109198 -0.000085770 -0.000091408 -0.000109186 0.000060550 -0.000054456 -0.000019550 -0.000132514 0.000005854 -0.000030010 -0.000144239 0.000047115 0.000002060 0.000188978 0.000093845 0.000019922 0.000131762 0.000076727 -0.000018842 0.000117213 -0.000022481 -0.000001630 -0.000123147 -0.000022168 0.000020390 -0.000150455 -0.000041230 0.000003280 -0.000082205 -0.000006393 0.000003853 0.000089858 -0.000072616 0.000012329 0.000409424 0.000140370 -0.000028249 0.000008576 0.000001934 0.000056879 0.000005735 0.000050101 -0.000026684 0.000011972 0.000011179 0.000043386 -0.000004203 0.000032572 0.000006656 0.000024175 -0.000013385 -0.000050441 -0.000011165 -0.000017003 0.000012508 -0.000020109 -0.000061916 0.000009926 -0.000019459 -0.000012333 0.000041444 -0.000034155 -0.000005012 -0.000034939 -0.000024184 0.000034981 -0.000007100 0.000009697 -0.000027014 -0.000016774 0.000020450 0.000018298 -0.000005089 0.000027181 -0.000047456 0.000003451 -0.000036240 0.000043191 -0.000016456 0.000043677 0.000011567 -0.000007052 174.13449999999995 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000095056 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25395.inp" -scrdir="/scratch/" chk=000095056-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 000095056 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 12 12 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 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 0 2 0 0 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 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| 0.000409 0.000079 0.005182 0.001355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.005226e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.3450166797 170 396 170 51 51 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 0 174.13449999999995 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.618148 0.000000 8.029692 1.478743 0.000000 6.592770 2.476873 1.540231 0.000000 5.754955 2.879628 2.536802 1.526835 0.000000 8.108425 1.477530 2.448261 2.959833 2.545435 0.000000 6.613553 2.494012 2.803500 2.493929 1.365898 1.511785 0.000000 4.265475 4.363752 3.893836 2.589622 1.490054 3.924659 2.507230 0.000000 10.075349 1.472558 2.467933 3.806398 4.324450 2.447282 3.798956 5.813881 0.000000 3.752084 5.312447 5.002495 3.885072 2.550980 4.525051 3.023721 1.423720 6.706312 0.000000 3.699989 5.182241 4.497288 2.982834 2.534252 5.055692 3.763691 1.425641 6.630370 2.430767 0.000000 2.481587 6.675356 6.281921 5.040008 3.846476 5.925579 4.418546 2.473503 8.088929 1.408326 2.814384 0.000000 2.405438 6.571894 5.885355 4.378330 3.836746 6.343594 4.959090 2.477255 8.025894 2.819724 1.407675 2.449160 0.000000 1.407935 7.215724 6.654934 5.238592 4.348633 6.710187 5.222090 2.858714 8.670945 2.442760 2.436699 1.416514 1.412006 0.000000 8.172831 2.161976 1.121966 2.184978 2.887326 2.726241 3.053583 4.137109 2.844873 5.056615 4.863134 6.332046 6.178544 6.814101 0.000000 8.730646 2.106399 1.105941 2.180931 3.486098 3.391125 3.865306 4.743845 2.618401 5.955291 5.103686 7.170862 6.476302 7.394144 1.794060 0.000000 6.303177 3.426235 2.173142 1.107721 2.173451 3.909138 3.325864 2.743653 4.626870 4.014955 2.813345 4.995565 4.086994 5.024943 2.442488 2.560331 0.000000 6.745967 2.801491 2.167929 1.108351 2.169505 3.480562 3.091495 3.010308 4.078318 4.395916 3.056031 5.438278 4.418559 5.446274 3.086577 2.433231 1.783191 0.000000 8.613227 2.109896 3.380134 3.826507 3.311849 1.109507 2.152734 4.572314 2.745801 5.064101 5.695600 6.420483 6.933364 7.243277 3.784624 4.196440 4.854764 4.121740 0.000000 8.598041 2.162053 2.905196 3.644437 3.213338 1.127221 2.151077 4.506272 2.655405 4.904051 5.733091 6.302569 6.972499 7.214889 2.745971 3.838675 4.418621 4.360176 1.783603 0.000000 6.402471 3.466544 3.889447 3.506415 2.142778 2.214062 1.097540 2.745528 4.652143 2.735092 4.111470 4.059466 5.097261 5.075002 4.035524 4.959069 4.249019 4.051457 2.484581 2.604057 0.000000 10.436545 2.176453 2.818643 4.276869 4.728952 2.798237 4.144643 6.195042 1.120855 6.969724 7.101915 8.362725 8.474452 9.033594 2.742065 3.025817 4.945039 4.773229 3.245781 2.534628 4.931757 0.000000 10.574600 2.117874 3.415024 4.580774 4.874709 2.671413 4.126478 6.340555 1.105462 7.135446 7.224641 8.522028 8.597491 9.173937 3.844292 3.629992 5.508390 4.740788 2.504221 2.908421 4.809529 1.798441 0.000000 10.553848 2.118985 2.708383 4.054749 4.888695 3.400018 4.607586 6.346561 1.104574 7.385403 6.969924 8.728575 8.377525 9.166983 3.215740 2.384253 4.774245 4.142782 3.705533 3.706924 5.546321 1.801538 1.787377 0.000000 4.635222 5.189068 5.071501 4.233009 2.776798 4.157911 2.752068 2.183834 6.479323 1.095302 3.430478 2.158978 3.914479 3.427250 5.002475 6.115775 4.497498 4.870730 4.636743 4.352434 2.172303 6.636675 6.827031 7.283930 0.000000 4.559943 4.944930 4.147609 2.621369 2.748204 5.131270 4.063420 2.185363 6.336575 3.430217 1.094847 3.909065 2.155573 3.419581 4.662716 4.543134 2.380216 2.415248 5.789160 5.893095 4.636287 6.887072 6.985951 6.509800 4.347854 0.000000 2.747239 7.464087 7.154333 6.007378 4.725190 6.564404 5.087324 3.463123 8.833435 2.175539 3.912457 1.098191 3.446342 2.187400 7.119626 8.095119 5.985679 6.461498 6.995083 6.827383 4.538034 9.040219 9.211000 9.548852 2.481201 5.007166 0.000000 2.599840 7.312514 6.544705 5.017512 4.720624 7.234677 5.913413 3.472661 8.745261 3.913550 2.187507 3.433690 1.093945 2.164928 6.893471 6.996959 4.619978 4.903102 7.823592 7.910395 6.124449 9.238676 9.347180 8.989208 5.008169 2.499446 4.341311 0.000000 0.989321 9.081083 8.568680 7.194401 6.210051 8.429544 6.918865 4.735001 10.523311 3.938664 4.419071 2.541990 3.244496 1.986530 8.643280 9.344486 6.954585 7.428761 8.894733 8.840212 6.564401 10.832621 10.979089 11.081038 4.648132 5.365500 2.385414 3.570968 0.000000 C12H15NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,10,11,12,13,7,4,6,3,8,5,14,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:29ONCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s5;s2;s8;s8;s10;s11;s1s12s13;s3;s3;s4;s4;s6;s6;s7;s9;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5269010 0.2821235 0.2591600 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= 6555 NPrTT= 33235 LenC2= 5971 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.72D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.188515587991 -595.262875879385 -0.074360291394 -595.406145941266 -0.143270061881 -595.413019536078 -0.006873594812 -595.420536591581 -0.007517055503 -595.421266454323 -0.000729862742 -595.421297395230 -0.000030940907 -595.421304663190 -0.000007267961 -595.421288009005 0.000016654186 -595.421287787640 0.000000221365 -595.421288189424 -0.000000401784 -595.421288215848 -0.000000026424 -595.421288224216 -0.000000008368 -595.421288224581 -0.000000000366 -595.421288224639 -0.000000000057 -595.421288224639 -0.000000000001 -595.421288225 16 5.923636822465e+02 -3.052169440734e+03 1.031039453583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148978. 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= 14535 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= 6.74D-15 1.11D-09 XBig12= 4.70D+02 1.62D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 1.27D+02 2.47D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 4.25D-01 6.04D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 1.74D-04 1.18D-03. 48 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 1.58D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 1.45D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 6.73D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.883 9.419 135.090 -1.819 4.630 78.482 375.675 41.844 280.096 -5.987 16.485 130.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1336.700S 2017-06-21T00:26:33.000+02:00 -18.79175 -13.98460 -9.96568 -9.92041 -9.91559 -9.90912 -9.90906 -9.90841 -9.90621 -9.90531 -9.90322 -9.90113 -9.89300 -9.89272 -0.96845 -0.83981 -0.77780 -0.72922 -0.68188 -0.67514 -0.67020 -0.61843 -0.57799 -0.55950 -0.55043 -0.52717 -0.49171 -0.46200 -0.44898 -0.42319 -0.41168 -0.40649 -0.39432 -0.38584 -0.37714 -0.37520 -0.35439 -0.35123 -0.34741 -0.34213 -0.32594 -0.32120 -0.31900 -0.29913 -0.29206 -0.28661 -0.27593 -0.22676 -0.22565 -0.17767 -0.15722 -0.04800 -0.03703 0.02147 0.03264 0.07610 0.08493 0.09873 0.10765 0.11308 0.12181 0.12401 0.13253 0.14560 0.15049 0.15583 0.16357 0.16579 0.17239 0.17626 0.17904 0.18951 0.19680 0.20269 0.20912 0.22226 0.22671 0.23646 0.24019 0.26112 0.26302 0.27898 0.28777 0.29740 0.30953 0.31169 0.32117 0.32917 0.33483 0.34001 0.34551 0.35092 0.35590 0.36678 0.37952 0.38356 0.39019 0.39887 0.40146 0.40900 0.41030 0.41953 0.42907 0.43625 0.46124 0.47392 0.48239 0.49593 0.50786 0.51164 0.52724 0.53782 0.57654 0.60071 0.60398 0.62799 0.63343 0.66263 0.67393 0.69543 0.69923 0.73659 0.74445 0.77257 0.79701 0.81803 0.85179 0.86166 0.88277 0.91566 0.93881 0.94719 0.96339 0.96434 0.98509 1.01675 1.02658 1.03205 1.04850 1.06479 1.07507 1.12080 1.13514 1.14056 1.16142 1.17494 1.20763 1.22589 1.27384 1.29100 1.34672 1.35983 1.44711 1.47275 1.55954 1.71605 22.30449 22.48635 22.55244 22.57439 22.58398 22.59770 22.61651 22.68453 22.68915 22.70980 22.75755 22.79012 31.53593 41.51782 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 C C H H H H H H H H H H H H H H H -0.433472 -0.076022 -0.415078 -0.499895 0.317782 -0.391963 -0.388146 0.336149 -0.619052 -0.353454 -0.364009 -0.404586 -0.375012 0.284927 0.187755 0.214591 0.211427 0.225036 0.228890 0.180862 0.211806 0.185682 0.222160 0.226829 0.226323 0.243382 0.216615 0.247876 0.352598 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 O N C C C C C C C C C C C C -0.080874 -0.076022 -0.012733 -0.063431 0.317782 0.017789 -0.176340 0.336149 0.015619 -0.127130 -0.120626 -0.187972 -0.127136 0.284927 0.00000 2.93939392e-01 6.58565999e-01 4.48424734e-01 2.22882951e+02 9.41944364e+00 1.35090112e+02 -1.81921952e+00 4.63032951e+00 7.84816716e+01 -10.4140 -4.3930 -0.0008 -0.0005 -0.0004 1.4908 44.6982 55.1295 96.3672 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 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