Gaussian 09 GINC-KIMIK2029 CBGUSER 000228287 EM64L-G09RevD.01 6-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 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-588.inp" -scrdir="/scratch/" chk=000228287.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 000228287 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 12 29 3 4 7 5 8 6 9 6 10 11 12 17 18 13 19 14 20 15 21 16 22 23 24 15 25 16 26 27 28 1.4294 0.9837 1.4189 1.4188 1.4684 1.4388 1.4007 1.4392 1.4006 1.4518 1.3954 1.3952 1.5411 1.1174 1.1139 1.3935 1.0863 1.3938 1.0841 1.3951 1.088 1.3952 1.088 1.1075 1.1049 1.4077 1.0903 1.4074 1.09 1.088 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 13 4 4 14 5 5 15 6 6 16 1 1 1 7 7 23 8 8 15 9 9 16 10 10 13 11 11 14 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 17 18 17 18 18 13 19 19 14 20 20 15 21 21 16 22 22 7 23 24 23 24 24 15 25 25 16 26 26 13 27 27 14 28 28 110.3319 108.2692 125.1 125.3746 108.6968 129.7173 121.5736 108.6678 129.7768 121.536 107.1236 119.5131 133.3631 107.1421 119.5424 133.3155 112.4073 109.0544 109.146 109.2122 110.3044 106.5371 117.3689 121.3857 121.2432 117.3743 121.4687 121.1566 118.7822 120.2434 120.9745 118.7806 120.2499 120.9694 110.5451 102.8548 109.8276 111.2589 112.2951 109.654 121.632 119.3232 119.0447 121.6505 119.3282 119.0213 121.1282 119.7095 119.1623 121.1149 119.705 119.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 29 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 2 17 17 17 18 18 18 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 8 8 25 25 9 9 26 26 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 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 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 23 24 5 8 5 8 6 9 6 9 12 17 18 12 17 18 6 10 6 10 13 19 13 19 5 11 5 11 14 20 14 20 4 11 4 11 15 21 15 21 16 22 16 22 1 23 24 1 23 24 1 23 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 10 27 10 27 11 28 11 28 -68.1821 172.9566 56.2766 3.1244 -178.1644 170.8577 -10.4311 -3.172 178.4382 -170.8631 10.7471 -82.3186 38.9457 154.9654 83.3558 -155.3799 -39.3602 -1.8668 178.2821 179.2968 -0.5544 -178.1522 1.3175 0.4148 179.8846 1.9922 -178.0867 -179.4597 0.4614 177.897 -1.869 -0.3132 179.9208 -0.0765 -179.9821 179.7453 -0.1603 0.3905 -179.6254 -179.4139 0.5703 -0.3355 179.6662 179.5608 -0.4374 82.8928 -163.4819 -40.1435 -38.2812 75.3441 -161.3175 -155.046 -41.4207 81.9177 -0.1337 179.8785 -179.6042 0.408 0.0567 -179.9609 179.8235 -0.1941 -0.1188 179.9393 179.8972 -0.0448 0.0871 -179.9373 -179.9147 0.061 -0.0134 179.9289 179.9744 -0.0833 0.0572 -179.9186 -179.9253 0.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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= 7503 NPrTT= 38601 LenC2= 7012 LenP2D= 23926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.74D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00481 0.00820 0.01293 0.01569 0.01675 0.01728 0.01752 0.01778 0.01922 0.02031 0.02052 0.02075 0.02087 0.02089 0.02096 0.02124 0.02135 0.02143 0.02149 0.02159 0.02377 0.04443 0.05131 0.05450 0.05884 0.09548 0.12080 0.12863 0.13964 0.15393 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16034 0.16861 0.22000 0.22004 0.22204 0.22493 0.22584 0.22819 0.24421 0.24533 0.24873 0.25009 0.25351 0.29347 0.31887 0.32552 0.32910 0.33192 0.34466 0.34780 0.34800 0.34981 0.35044 0.35049 0.35061 0.35303 0.35459 0.35796 0.36192 0.37934 0.40905 0.41978 0.42237 0.42268 0.42801 0.42951 0.43610 0.45151 0.45521 0.46143 0.46188 0.46567 0.48041 0.50655 RFO step: Lambda=-9.54463334D-08. 1 2 0.00075404 0.00000034 0.00000689 0.00000689 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77134 1.87384 2.67060 2.66616 2.77289 2.71979 2.67080 2.71861 2.66826 2.75503 2.67272 2.67238 2.91896 2.08767 2.09073 2.66878 2.06803 2.66838 2.06945 2.66650 2.07066 2.66678 2.07059 2.08503 2.09791 2.68962 2.07072 2.68938 2.07082 2.06968 2.06969 1.90663 1.89459 2.19925 2.18929 1.89881 2.25773 2.12663 1.90108 2.25671 2.12535 1.86553 2.08432 2.33333 1.86468 2.08476 2.33374 1.97310 1.89668 1.89873 1.90074 1.91688 1.87512 2.05101 2.12634 2.10579 2.05373 2.12824 2.10121 2.07857 2.10381 2.10081 2.07856 2.10424 2.10038 1.95834 1.82931 1.94149 1.91225 1.92078 1.89875 2.11928 2.07983 2.08405 2.11737 2.08186 2.08395 2.10654 2.09250 2.08414 2.10659 2.09251 2.08409 -1.09868 3.11072 1.06166 0.01298 -3.13599 -3.13963 -0.00542 -0.01245 3.13934 3.14008 0.00869 -1.56712 0.54522 2.58175 1.56165 -2.60920 -0.57267 -0.00845 3.13460 3.13986 -0.00028 -3.12805 0.02254 0.00532 -3.12727 0.00707 -3.13275 3.13938 -0.00044 3.12840 -0.01645 -0.00184 3.13649 0.00085 3.14030 3.14069 -0.00304 -0.00411 3.13873 3.13941 -0.00094 0.00161 -3.14091 -3.13763 0.00304 1.18937 -3.06954 -0.98250 -0.92067 1.10361 -3.09253 -2.96967 -0.94539 1.14165 -0.00609 -3.14115 3.12661 -0.00845 0.00299 3.14125 -3.13540 0.00286 0.00338 -3.14101 -3.13946 -0.00066 -0.00049 -3.14076 -3.14116 0.00175 0.00185 -3.13697 3.13690 -0.00192 -0.00188 3.13840 -3.14013 0.00014 -0.00015 -0.00001 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00013 -0.00002 0.00000 0.00004 0.00003 0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00010 -0.00001 -0.00010 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00010 0.00003 -0.00012 0.00017 -0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00006 -0.00005 0.00012 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 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-0.00003 0.00004 0.00006 0.00014 0.00017 -0.00036 -0.00004 0.00001 -0.00011 -0.00007 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00003 -0.00009 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00007 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00021 0.00005 -0.00014 0.00009 -0.00004 0.00011 -0.00007 0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00010 -0.00019 0.00011 -0.00013 0.00015 -0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00013 0.00016 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00008 0.00014 0.00013 -0.00009 -0.00008 -0.00019 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00089 -0.00092 -0.00084 -0.00053 -0.00019 -0.00110 -0.00076 0.00087 0.00021 0.00144 0.00078 0.00105 0.00081 0.00071 0.00038 0.00014 0.00004 -0.00001 0.00032 -0.00032 0.00001 -0.00046 -0.00113 -0.00009 -0.00075 -0.00086 -0.00057 -0.00026 0.00003 0.00066 0.00042 -0.00008 -0.00031 0.00053 0.00018 0.00013 -0.00022 0.00009 0.00013 0.00054 0.00057 0.00007 -0.00027 0.00046 0.00012 -0.00029 -0.00013 -0.00046 -0.00003 0.00014 -0.00019 0.00003 0.00019 -0.00014 0.00006 0.00020 0.00072 0.00086 0.00002 -0.00009 0.00025 0.00014 -0.00012 -0.00024 -0.00016 -0.00028 -0.00013 -0.00015 0.00021 0.00019 0.00004 0.00017 -0.00009 0.00003 0.00008 0.00011 0.00020 0.00022 2.77098 1.87380 2.67061 2.66605 2.77283 2.71985 2.67078 2.71859 2.66826 2.75504 2.67265 2.67235 2.91886 2.08766 2.09079 2.66876 2.06802 2.66836 2.06944 2.66650 2.07065 2.66680 2.07058 2.08507 2.09798 2.68957 2.07071 2.68934 2.07082 2.06968 2.06968 1.90684 1.89464 2.19911 2.18938 1.89877 2.25784 2.12656 1.90109 2.25666 2.12540 1.86551 2.08437 2.33330 1.86468 2.08474 2.33376 1.97320 1.89649 1.89885 1.90061 1.91703 1.87507 2.05104 2.12634 2.10578 2.05370 2.12811 2.10137 2.07855 2.10383 2.10081 2.07855 2.10424 2.10040 1.95842 1.82945 1.94162 1.91216 1.92070 1.89857 2.11930 2.07982 2.08405 2.11737 2.08189 2.08392 2.10654 2.09248 2.08416 2.10661 2.09250 2.08407 -1.09957 3.10981 1.06082 0.01246 -3.13618 -3.14073 -0.00618 -0.01158 3.13955 3.14153 0.00947 -1.56607 0.54603 2.58245 1.56202 -2.60906 -0.57263 -0.00846 3.13492 3.13954 -0.00027 -3.12852 0.02141 0.00523 -3.12803 0.00621 -3.13332 3.13912 -0.00041 3.12906 -0.01603 -0.00192 3.13618 0.00138 3.14048 3.14082 -0.00326 -0.00401 3.13886 3.13994 -0.00037 0.00168 -3.14118 -3.13717 0.00316 1.18907 -3.06967 -0.98296 -0.92069 1.10375 -3.09272 -2.96965 -0.94520 1.14151 -0.00603 -3.14095 3.12733 -0.00760 0.00301 3.14115 -3.13515 0.00300 0.00326 -3.14125 -3.13962 -0.00094 -0.00062 -3.14091 -3.14095 0.00194 0.00189 -3.13680 3.13680 -0.00189 -0.00180 3.13850 -3.13994 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000016 0.003219 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960598e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 12 29 3 4 7 5 8 6 9 6 10 11 12 17 18 13 19 14 20 15 21 16 22 23 24 15 25 16 26 27 28 1.4665 0.9916 1.4132 1.4109 1.4674 1.4393 1.4133 1.4386 1.412 1.4579 1.4143 1.4142 1.5446 1.1047 1.1064 1.4123 1.0944 1.412 1.0951 1.4111 1.0957 1.4112 1.0957 1.1034 1.1102 1.4233 1.0958 1.4232 1.0958 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 3 3 13 4 4 14 5 5 15 6 6 16 1 1 1 7 7 23 8 8 15 9 9 16 10 10 13 11 11 14 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 17 18 17 18 18 13 19 19 14 20 20 15 21 21 16 22 22 7 23 24 23 24 24 15 25 25 16 26 26 13 27 27 14 28 28 109.2417 108.5521 126.0077 125.4369 108.7936 129.3583 121.8468 108.9236 129.3002 121.7736 106.8872 119.4226 133.6901 106.8381 119.4482 133.7136 113.0503 108.6718 108.7895 108.9044 109.8292 107.4367 117.5145 121.8304 120.6531 117.6702 121.939 120.3906 119.0932 120.5393 120.3674 119.0928 120.5641 120.3431 112.2046 104.812 111.2394 109.5636 110.0524 108.7906 121.4258 119.1657 119.4074 121.3165 119.2818 119.4014 120.6958 119.8915 119.4125 120.6984 119.8918 119.4097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 2 17 17 17 18 18 18 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 8 8 25 25 9 9 26 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 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 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 23 24 5 8 5 8 6 9 6 9 12 17 18 12 17 18 6 10 6 10 13 19 13 19 5 11 5 11 14 20 14 20 4 11 4 11 15 21 15 21 16 22 16 22 1 23 24 1 23 24 1 23 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 10 27 10 27 11 28 11 -62.9496 178.2313 60.8287 0.7439 -179.679 -179.8876 -0.3105 -0.7134 179.871 179.9136 0.498 -89.7893 31.2387 147.9231 89.4759 -149.4961 -32.8117 -0.484 179.5991 179.9008 -0.016 -179.2242 1.2917 0.3046 -179.1795 0.405 -179.4931 179.8731 -0.0251 179.2442 -0.9425 -0.1055 179.7077 0.0486 179.9259 179.9485 -0.1742 -0.2353 179.8362 179.8747 -0.0538 0.0921 -179.9609 -179.7731 0.174 68.1457 -175.8716 -56.293 -52.7503 63.2323 -177.189 -170.1498 -54.1671 65.4115 -0.3488 -179.9748 179.1417 -0.4843 0.1712 179.9801 -179.6451 0.1638 0.1935 -179.9665 -179.8779 -0.0379 -0.028 -179.9523 -179.9752 0.1006 0.1058 -179.7349 179.7308 -0.1099 -0.1078 179.8169 -179.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155610 0.000000 3.424365 1.418886 0.000000 4.235618 1.418758 2.299615 0.000000 4.616898 2.322107 1.438789 2.326086 0.000000 5.024327 2.321916 2.325481 1.439197 1.451794 0.000000 2.442207 1.468429 2.562343 2.565411 3.735837 3.737195 0.000000 3.347614 2.552509 1.400735 3.672624 2.478433 3.663144 3.167501 0.000000 4.978245 2.552900 3.672796 1.400608 3.663329 2.478227 3.174406 5.012545 0.000000 5.500755 3.633895 2.448509 3.707118 1.395371 2.614700 4.971784 2.859696 5.005780 0.000000 6.275649 3.633701 3.706196 2.449055 2.614048 1.395170 4.974508 5.005261 2.859763 3.366990 0.000000 1.429395 2.501319 3.344001 3.356375 4.440460 4.446776 1.541117 3.778333 3.805591 5.592368 5.605114 0.000000 4.482130 3.756730 2.387125 4.636624 2.794707 4.217132 4.544141 1.393450 6.031551 2.440958 5.393375 5.069499 0.000000 6.221674 3.757117 4.636469 2.387373 4.216872 2.794254 4.551058 6.031437 1.393788 5.393492 2.440650 5.098341 6.870113 0.000000 5.430945 4.176010 2.776035 4.654375 2.401657 3.818083 5.283397 2.445549 6.032962 1.395103 4.730240 5.839920 1.407667 6.608001 0.000000 6.778366 4.176261 4.653980 2.776682 3.817789 2.401545 5.288603 6.032806 2.445834 4.730437 1.395196 5.862435 6.608124 1.407405 6.067633 0.000000 2.549092 2.115685 2.752013 3.423717 4.110929 4.417895 1.117373 2.884612 4.167594 5.177880 5.734409 2.181026 4.261546 5.528368 5.224223 6.184127 0.000000 3.364519 2.114253 3.418942 2.759134 4.417607 4.115937 1.113925 4.157377 2.898997 5.732685 5.185999 2.192551 5.518878 4.276566 6.178244 5.236471 1.788269 0.000000 2.880661 2.877941 2.174210 4.208126 3.468976 4.497633 2.961218 1.086348 5.429622 3.946024 5.880338 3.486024 2.166139 6.594067 3.433580 6.785838 2.366169 3.960057 0.000000 4.856828 2.879203 4.208831 2.173044 4.497211 3.467327 2.971479 5.430405 1.084054 5.880063 3.943802 3.519255 6.594465 2.163626 6.785679 3.431038 3.976319 2.386791 5.647310 0.000000 6.467616 4.480543 3.440762 4.263188 2.158743 2.942490 5.885256 3.947696 5.420682 1.088013 3.232862 6.486805 3.430385 5.538550 2.166211 4.625311 6.177765 6.567441 5.034015 6.392882 0.000000 7.020832 4.480181 4.261954 3.441281 2.941542 2.158619 5.886966 5.419945 3.947748 3.232502 1.087998 6.495916 5.538271 3.430050 4.624893 2.166229 6.566994 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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 1.13229 0.85955 0.94388 0.89166 1.05849 1.10449 1.29841 0.32146 0.33196 0.48818 1.15914 0.83104 0.81443 0.74868 0.95724 0.97018 1.16305 0.09356 0.09514 0.40616 1.17434 0.81383 0.76101 0.32697 0.91260 0.86042 0.81871 -0.07967 0.02680 0.18616 1.17434 0.81382 0.76083 0.33248 0.86905 0.90226 0.82001 -0.05702 -0.02069 0.18657 1.17426 0.81377 0.74956 0.43296 0.91112 0.91098 0.82123 -0.11197 -0.08179 0.19913 1.17426 0.81377 0.74974 0.42909 0.92301 0.89904 0.82117 -0.10900 -0.09871 0.20214 1.17431 0.81422 0.73436 0.64962 0.96434 0.76841 0.90942 0.23972 0.06790 0.11104 1.17427 0.81409 0.74579 0.51906 0.91089 0.93873 0.80981 0.05182 0.15302 0.26386 1.17428 0.81409 0.74615 0.51783 0.91063 0.93571 0.81063 0.02696 0.17681 0.25733 1.17433 0.81400 0.75058 0.54353 0.92997 0.92922 0.77688 0.08841 0.16363 0.23438 1.17433 0.81401 0.75060 0.53996 0.92437 0.93465 0.77751 0.06124 0.19262 0.23498 1.17440 0.81427 0.74949 0.58393 0.75589 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AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073886 0.000000 3.402602 1.413220 0.000000 4.156434 1.410870 2.292708 0.000000 4.589835 2.319302 1.439250 2.325981 0.000000 4.968706 2.318770 2.327222 1.438624 1.457898 0.000000 2.499762 1.467352 2.566813 2.558194 3.742335 3.738755 0.000000 3.370922 2.554989 1.413325 3.676304 2.493099 3.679859 3.173556 0.000000 4.884456 2.551039 3.675025 1.411981 3.677099 2.490494 3.157668 5.022411 0.000000 5.506625 3.648062 2.464093 3.726903 1.414340 2.640920 4.995176 2.879953 5.040905 0.000000 6.229568 3.646931 3.727987 2.463719 2.640988 1.414162 4.988491 5.043598 2.877545 3.412128 0.000000 1.466531 2.512753 3.426708 3.415369 4.564408 4.558892 1.544647 3.846545 3.825346 5.748048 5.738153 0.000000 4.537624 3.777968 2.415809 4.661135 2.825336 4.253112 4.570472 1.412257 6.065949 2.463173 5.451598 5.187866 0.000000 6.150109 3.775690 4.662087 2.416470 4.253044 2.825374 4.555535 6.068161 1.412048 5.451606 2.463223 5.165332 6.931928 0.000000 5.476624 4.203273 2.807547 4.686357 2.435606 3.858473 5.318845 2.473106 6.078642 1.411052 4.790807 5.997968 1.423284 6.678983 0.000000 6.727696 4.201454 4.687449 2.807671 3.858559 2.435572 5.307445 6.081218 2.471491 4.790924 1.411197 5.980456 6.679049 1.423159 6.143124 0.000000 2.693297 2.100366 2.718201 3.384459 4.066574 4.373156 1.104749 2.857475 4.130946 5.144236 5.701859 2.170748 4.243920 5.504323 5.205356 6.163187 0.000000 3.439890 2.103080 3.388169 2.715395 4.372302 4.062993 1.106364 4.138697 2.850616 5.701764 5.137675 2.183891 5.509782 4.235064 6.165642 5.196859 1.782418 0.000000 2.914782 2.891394 2.196940 4.219139 3.492057 4.521762 2.972550 1.094352 5.441971 3.974202 5.924896 3.499878 2.183573 6.633020 3.464734 6.838799 2.372291 3.967368 0.000000 4.756661 2.889550 4.220078 2.197489 4.521170 3.491229 2.955342 5.444105 1.095108 5.924387 3.972571 3.478734 6.633395 2.181218 6.838667 3.462467 3.957203 2.365430 5.660283 0.000000 6.474232 4.504687 3.464225 4.295675 2.185398 2.980220 5.918214 3.975665 5.470709 1.095744 3.288172 6.662479 3.456910 5.610413 2.180600 4.696848 6.150254 6.541807 5.069874 6.452450 0.000000 6.995148 4.504224 4.297140 3.463866 2.980861 2.185472 5.913809 5.473954 3.973223 3.288753 1.095708 6.656046 5.610943 3.456731 4.697274 2.180441 6.543753 6.143910 6.453757 5.068211 2.817414 0.000000 2.048273 3.449263 4.395834 4.344572 5.601055 5.575454 2.178231 4.668708 4.563279 6.781030 6.731657 1.103351 6.029606 5.915931 6.953945 6.866647 2.521236 2.477611 4.123534 3.992575 7.720041 7.684814 0.000000 2.136069 2.756252 3.790357 3.211506 4.655077 4.369297 2.189602 4.479729 3.346703 5.897352 5.361986 1.110167 5.748131 4.559835 6.353042 5.431583 3.093602 2.561303 4.343423 2.986211 6.692789 6.310807 1.799713 0.000000 4.984038 4.702181 3.411933 5.693955 3.920980 5.346942 5.291905 2.168762 7.086374 3.448351 6.543747 5.807997 1.095779 8.002219 2.181295 7.774503 4.799574 6.260000 2.504274 7.587990 4.352152 6.669501 6.541698 6.473177 0.000000 6.883802 4.699865 5.694943 3.412797 5.346929 3.921071 5.275119 7.088556 2.169880 6.543804 3.448423 5.782285 8.002285 1.095831 7.774491 2.181162 6.253108 4.789823 7.587522 2.502058 6.669001 4.351904 6.405077 5.088624 9.064614 0.000000 6.430818 5.297690 3.902598 5.729643 3.430716 4.792005 6.402644 3.455198 7.104898 2.175074 5.561487 7.045824 2.180899 7.614571 1.095230 6.954779 6.243500 7.254282 4.356071 7.900956 2.510819 5.285715 7.991595 7.399740 2.499190 8.709021 0.000000 7.774305 5.295891 5.730766 3.902731 4.792155 3.430663 6.390804 7.107561 3.453971 5.561662 2.175211 7.027186 7.614678 2.180759 6.954819 1.095232 7.252021 6.234225 7.901189 4.353653 5.285362 2.510551 7.896667 6.417404 8.709080 2.498946 7.678454 0.000000 0.991592 2.772656 2.813997 3.766889 3.850289 4.337098 2.711881 2.841513 4.671519 4.673440 5.583900 2.022978 3.877052 5.831034 4.676009 6.218652 2.994415 3.739321 2.677235 4.765859 5.608027 6.258752 2.884061 2.413088 4.416720 6.657592 5.613428 7.246900 0.000000 0.6837509 0.5214768 0.3148843 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= 184 184 184 184 184 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 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= 7503 NPrTT= 38601 LenC2= 7000 LenP2D= 23870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.129869125090 -670.172907077317 -0.043037952228 -670.327290910824 -0.154383833506 -670.345565521834 -0.018274611010 -670.381550453901 -0.035984932068 -670.383395211373 -0.001844757472 -670.383436848784 -0.000041637410 -670.383451765599 -0.000014916815 -670.383453119727 -0.000001354128 -670.383540916631 -0.000087796905 -670.383541169227 -0.000000252596 -670.383541144919 0.000000024309 -670.383541223507 -0.000000078588 -670.383541226349 -0.000000002842 -670.383541226634 -0.000000000285 -670.383541226657 -0.000000000023 -670.383541226683 -0.000000000026 -670.383541227 17 6.674959898381e+02 -3.630156957288e+03 1.256967884312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.75556658e-01 -6.48495256e-02 -1.67844841e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024587147 -0.001742114 0.010527028 -0.000422831 0.003365658 0.004383201 0.014760994 -0.001722935 -0.001845518 -0.014332220 0.002700060 -0.002222837 0.006589200 -0.011471879 -0.003183674 -0.009500936 -0.009852501 -0.003211446 0.007048038 -0.001416017 -0.009115396 0.002754003 -0.010528933 -0.002888820 -0.007316173 -0.006950283 -0.002619290 0.003903869 0.007330547 0.002404157 -0.001322691 0.008283464 0.002347333 0.005534731 -0.009757924 -0.005647335 -0.012727538 0.002890871 0.000385868 0.012481388 -0.001826641 0.000366216 -0.007709564 0.008802824 0.001909621 0.009575735 0.006201498 0.002060180 0.005939879 -0.000011551 0.005597384 -0.002380874 0.003531147 0.002546255 -0.003378465 -0.004532878 -0.001799014 0.002005990 -0.007020676 -0.001725370 0.001239126 0.004936421 0.001548183 0.000307382 0.005097772 0.001504047 0.005303284 0.003090606 -0.002285651 0.007396260 0.000499887 -0.002848792 -0.003773011 -0.000490495 -0.000233596 0.003684372 -0.001622514 -0.000196278 -0.003095914 0.003900769 0.000999953 0.004175716 0.002805266 0.001016977 -0.002152605 0.005510550 0.002226615 0.024587147 0.006182455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.389584031222 -670.389601589411 -0.000017558189 -670.389601444479 0.000000144932 -670.389601662774 -0.000000218295 -670.389601676444 -0.000000013670 -670.389601679031 -0.000000002587 -670.389601679127 -0.000000000096 -670.389601679153 -0.000000000026 -670.389601679146 0.000000000007 -670.389601679 9 6.669835182667e+02 -3.616355024306e+03 1.250380084931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85950 0.94702 0.90492 1.09989 1.09385 1.24221 0.38345 0.31955 0.45454 1.15912 0.83106 0.81383 0.73873 0.96263 0.97564 1.16057 0.08937 0.10241 0.40510 1.17435 0.81384 0.76005 0.34044 0.90914 0.85815 0.82075 -0.08042 0.02126 0.19829 1.17434 0.81383 0.76058 0.33556 0.86606 0.90303 0.82101 -0.05839 -0.02924 0.19675 1.17428 0.81380 0.74767 0.45251 0.90527 0.90764 0.81907 -0.11855 -0.08810 0.20613 1.17428 0.81380 0.74795 0.44934 0.91701 0.89640 0.81872 -0.11567 -0.10154 0.20854 1.17429 0.81423 0.73469 0.64143 0.96939 0.77259 0.90826 0.22440 0.06494 0.11843 1.17431 0.81411 0.74568 0.53425 0.90178 0.93560 0.80005 0.04955 0.14395 0.26635 1.17431 0.81412 0.74495 0.53221 0.90328 0.92884 0.80550 0.02270 0.16857 0.26349 1.17437 0.81403 0.74983 0.55838 0.91995 0.92418 0.77045 0.08304 0.16083 0.24006 1.17437 0.81404 0.74997 0.55650 0.91380 0.93076 0.76994 0.05704 0.18941 0.23959 1.17443 0.81427 0.74680 0.59469 0.78922 0.93258 0.85863 0.10379 0.17237 0.12174 1.17442 0.81414 0.75419 0.54235 0.93651 0.89763 0.76464 0.13465 -0.02605 0.23587 1.17442 0.81414 0.75423 0.54155 0.93004 0.90327 0.76572 0.11070 0.00101 0.23471 1.17439 0.81417 0.75153 0.52868 0.91390 0.91436 0.78149 0.03280 0.09565 0.24622 1.17439 0.81417 0.75152 0.52760 0.92361 0.90401 0.78221 0.08929 0.03942 0.24738 0.51129 0.24572 0.51148 0.27261 0.51379 0.22284 0.51598 0.25171 0.51588 0.24800 0.51590 0.24841 0.51506 0.26355 0.51328 0.27773 0.51573 0.25915 0.51593 0.26101 0.51585 0.25956 0.51588 0.25980 0.48480 0.15511 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 C C H H H H H H H H H H H H H -0.437287 -0.238450 0.184152 0.216469 0.180277 0.191161 -0.422631 -0.365626 -0.357973 -0.395109 -0.395417 -0.308525 -0.228364 -0.229806 -0.253200 -0.253611 0.242982 0.215910 0.263375 0.232314 0.236118 0.235694 0.221392 0.208989 0.225123 0.223052 0.224585 0.224318 0.360086 0.00000 4.50988411e-01 -1.60843674e-01 -3.04848120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1463 -0.4088 -0.7748 1.4427 -88.7585 -86.9138 -98.7981 -6.7079 2.3851 8.6569 2.7316 4.5764 -7.3080 -6.7079 2.3851 8.6569 13.5489 50.9386 -5.5865 30.3293 27.6758 -5.7244 -0.3089 4.1048 -16.7338 -7.8775 -2319.5871 -1848.4881 -246.1631 -66.4594 33.7936 -120.5598 101.5504 4.7274 -8.0698 -756.5219 -522.0685 -392.1119 41.2646 40.8191 -6.8759 0 -670.3896017 4.655E-9 3.183E-5 2.0308775,3.4024257,-5.4333032,-4.9871932,1.7732811,6.4361775 C01 [X(C14H13N1O1)] 0.4509884 -0.1608437 -0.3048481 @ 0.000113906 -0.000012554 -0.000085690 0.000049293 -0.000002419 0.000023845 -0.000017462 -0.000043795 -0.000032004 -0.000051450 0.000022882 -0.000067350 -0.000024322 0.000038436 -0.000041665 0.000001703 -0.000015267 0.000063209 -0.000006625 0.000005025 0.000057134 0.000001917 0.000003939 0.000044932 0.000033373 -0.000002902 -0.000013533 0.000021811 -0.000016242 0.000013121 -0.000009097 -0.000006577 0.000026581 -0.000159547 0.000061624 0.000051530 0.000012399 0.000007937 -0.000012288 -0.000012061 0.000008091 0.000002417 -0.000004404 -0.000013365 -0.000012851 -0.000001091 -0.000015550 -0.000008208 0.000010890 0.000014663 0.000006866 0.000018578 -0.000008268 -0.000009671 -0.000001981 0.000014119 -0.000030753 -0.000014600 -0.000001739 0.000003759 -0.000003390 0.000004904 -0.000012067 0.000001821 0.000000548 -0.000006682 0.000001360 -0.000010154 0.000005029 0.000025272 -0.000008361 0.000005530 0.000000758 -0.000007165 0.000009951 0.000001572 0.000000224 0.000006271 0.000002838 0.000000195 0.000008955 -0.000000638 0.000000161 -0.000002346 0.000009174 -0.000018391 0.000005979 198.15589999999992 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228287 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1100.inp" -scrdir="/scratch/" chk=000228287-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 000228287 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000186 0.000050 0.029170 0.007602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.6018142994 186 436 186 56 56 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073887 0.000000 3.402602 1.413220 0.000000 4.156434 1.410870 2.292709 0.000000 4.589835 2.319303 1.439251 2.325981 0.000000 4.968706 2.318770 2.327223 1.438624 1.457899 0.000000 2.499762 1.467351 2.566813 2.558194 3.742334 3.738754 0.000000 3.370922 2.554989 1.413324 3.676304 2.493099 3.679859 3.173555 0.000000 4.884456 2.551038 3.675024 1.411980 3.677099 2.490493 3.157668 5.022410 0.000000 5.506626 3.648062 2.464094 3.726903 1.414340 2.640920 4.995177 2.879953 5.040905 0.000000 6.229569 3.646931 3.727988 2.463719 2.640989 1.414162 4.988491 5.043597 2.877544 3.412128 0.000000 1.466531 2.512754 3.426709 3.415370 4.564408 4.558892 1.544648 3.846545 3.825347 5.748049 5.738153 0.000000 4.537624 3.777968 2.415808 4.661135 2.825335 4.253112 4.570472 1.412257 6.065949 2.463173 5.451598 5.187866 0.000000 6.150110 3.775690 4.662087 2.416470 4.253045 2.825374 4.555535 6.068161 1.412049 5.451606 2.463223 5.165333 6.931928 0.000000 5.476625 4.203273 2.807548 4.686357 2.435606 3.858473 5.318845 2.473107 6.078641 1.411051 4.790808 5.997968 1.423283 6.678983 0.000000 6.727696 4.201454 4.687450 2.807671 3.858559 2.435572 5.307445 6.081218 2.471491 4.790924 1.411196 5.980456 6.679049 1.423159 6.143124 0.000000 2.693297 2.100366 2.718200 3.384459 4.066574 4.373156 1.104749 2.857474 4.130946 5.144236 5.701859 2.170749 4.243920 5.504323 5.205356 6.163187 0.000000 3.439889 2.103080 3.388168 2.715395 4.372302 4.062993 1.106364 4.138697 2.850616 5.701764 5.137675 2.183892 5.509782 4.235064 6.165642 5.196859 1.782418 0.000000 2.914783 2.891394 2.196939 4.219139 3.492056 4.521762 2.972550 1.094351 5.441971 3.974202 5.924895 3.499878 2.183573 6.633021 3.464734 6.838799 2.372291 3.967368 0.000000 4.756661 2.889550 4.220077 2.197488 4.521170 3.491229 2.955343 5.444105 1.095109 5.924387 3.972571 3.478735 6.633395 2.181218 6.838667 3.462467 3.957203 2.365430 5.660283 0.000000 6.474232 4.504687 3.464226 4.295675 2.185398 2.980221 5.918213 3.975665 5.470708 1.095744 3.288173 6.662479 3.456910 5.610413 2.180600 4.696848 6.150253 6.541807 5.069874 6.452450 0.000000 6.995148 4.504224 4.297140 3.463866 2.980861 2.185472 5.913809 5.473954 3.973223 3.288753 1.095709 6.656047 5.610943 3.456731 4.697274 2.180441 6.543753 6.143910 6.453756 5.068211 2.817413 0.000000 2.048273 3.449263 4.395834 4.344572 5.601055 5.575454 2.178232 4.668708 4.563279 6.781030 6.731657 1.103351 6.029606 5.915932 6.953945 6.866648 2.521236 2.477611 4.123534 3.992575 7.720042 7.684814 0.000000 2.136069 2.756252 3.790357 3.211506 4.655078 4.369297 2.189603 4.479729 3.346703 5.897353 5.361986 1.110168 5.748131 4.559836 6.353042 5.431583 3.093602 2.561303 4.343423 2.986212 6.692789 6.310808 1.799712 0.000000 4.984038 4.702181 3.411933 5.693955 3.920980 5.346942 5.291905 2.168763 7.086374 3.448352 6.543747 5.807997 1.095779 8.002219 2.181295 7.774503 4.799574 6.260000 2.504273 7.587990 4.352152 6.669500 6.541698 6.473177 0.000000 6.883803 4.699865 5.694943 3.412797 5.346930 3.921071 5.275119 7.088556 2.169880 6.543804 3.448423 5.782286 8.002285 1.095831 7.774491 2.181162 6.253109 4.789824 7.587523 2.502059 6.669001 4.351904 6.405078 5.088625 9.064614 0.000000 6.430819 5.297691 3.902599 5.729643 3.430716 4.792005 6.402644 3.455199 7.104898 2.175074 5.561488 7.045825 2.180899 7.614571 1.095230 6.954779 6.243500 7.254282 4.356071 7.900956 2.510820 5.285715 7.991595 7.399741 2.499190 8.709021 0.000000 7.774305 5.295891 5.730766 3.902730 4.792156 3.430663 6.390803 7.107561 3.453971 5.561662 2.175211 7.027186 7.614678 2.180758 6.954819 1.095232 7.252021 6.234225 7.901189 4.353653 5.285362 2.510552 7.896667 6.417404 8.709080 2.498945 7.678455 0.000000 0.991592 2.772656 2.813996 3.766889 3.850288 4.337098 2.711881 2.841512 4.671519 4.673440 5.583900 2.022978 3.877051 5.831035 4.676008 6.218652 2.994415 3.739321 2.677235 4.765860 5.608027 6.258752 2.884062 2.413089 4.416719 6.657593 5.613428 7.246900 0.000000 C14H13NO 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 0 198.15589999999992 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,7,12,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s1s7;s8;s9;s10s13;s11s14;s7;s7;s8;s9;s10;s11;s12;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6837508 0.5214768 0.3148843 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= 7503 NPrTT= 38601 LenC2= 7000 LenP2D= 23870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.152735845946 -670.190994871991 -0.038259026045 -670.336081954293 -0.145087082302 -670.353500225910 -0.017418271616 -670.387411106851 -0.033910880941 -670.389484175152 -0.002073068301 -670.389528800567 -0.000044625415 -670.389541545843 -0.000012745276 -670.389542794372 -0.000001248529 -670.389596505717 -0.000053711344 -670.389596753161 -0.000000247444 -670.389596716456 0.000000036705 -670.389596815798 -0.000000099342 -670.389596820394 -0.000000004597 -670.389596820583 -0.000000000188 -670.389596820605 -0.000000000022 -670.389596820605 0.000000000000 -670.389596821 17 6.669836042994e+02 -3.616355295629e+03 1.250380280210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510254. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 6.28D+02 1.75D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 9.28D+01 1.49D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 5.46D-01 8.00D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 1.88D-04 1.11D-03. 61 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 2.81D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 2.78D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 9.60D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.509 -17.678 179.224 -7.514 -16.904 78.039 476.255 -37.159 362.864 -20.568 -51.278 126.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.800S Sat Jan 6 22:00:25 2018 -18.76445 -14.04981 -9.95592 -9.95193 -9.94579 -9.94514 -9.91101 -9.91081 -9.91056 -9.90838 -9.90819 -9.90771 -9.90748 -9.90705 -9.90188 -9.90140 -0.93421 -0.90746 -0.77820 -0.77111 -0.72436 -0.69208 -0.68429 -0.65244 -0.64985 -0.59875 -0.56783 -0.55321 -0.52434 -0.52273 -0.47495 -0.47441 -0.46195 -0.44930 -0.42343 -0.41215 -0.40820 -0.39468 -0.39261 -0.37977 -0.37674 -0.37056 -0.36305 -0.35261 -0.32472 -0.32403 -0.31751 -0.30211 -0.29948 -0.29086 -0.27987 -0.25369 -0.23128 -0.22766 -0.19702 -0.18087 -0.06231 -0.03334 -0.01369 -0.00189 0.04228 0.07560 0.08957 0.09394 0.09752 0.10474 0.10810 0.11404 0.11700 0.12543 0.13103 0.13305 0.13615 0.14431 0.15655 0.17236 0.17356 0.18693 0.19098 0.20755 0.20992 0.22438 0.22899 0.24297 0.24848 0.26062 0.26514 0.27044 0.27635 0.28100 0.28842 0.29692 0.30553 0.31273 0.31866 0.32285 0.33034 0.34909 0.35726 0.36197 0.36375 0.36712 0.37168 0.37213 0.37799 0.38586 0.39136 0.40163 0.40903 0.41199 0.41441 0.43089 0.43957 0.44817 0.45134 0.45267 0.46822 0.48000 0.49833 0.51774 0.52145 0.53488 0.56333 0.57835 0.59789 0.60507 0.61066 0.62374 0.63552 0.64561 0.66129 0.68665 0.69942 0.70964 0.72945 0.75449 0.81061 0.82026 0.82710 0.85776 0.87830 0.90514 0.92172 0.92372 0.94210 0.95441 0.98930 0.98999 0.99576 1.00715 1.03085 1.05579 1.08164 1.10239 1.10975 1.11451 1.14631 1.15595 1.17687 1.19417 1.20907 1.22716 1.24964 1.27099 1.31118 1.34116 1.45675 1.47695 1.55601 1.63758 22.26722 22.45498 22.47081 22.53604 22.57700 22.58433 22.59567 22.61819 22.66300 22.67719 22.69468 22.73414 22.77516 22.81009 31.55535 41.47033 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 C C H H H H H H H H H H H H H -0.437268 -0.238380 0.184143 0.216521 0.180370 0.191133 -0.422707 -0.365664 -0.358061 -0.395090 -0.395395 -0.308547 -0.228326 -0.229846 -0.253263 -0.253588 0.243001 0.215901 0.263404 0.232287 0.236112 0.235688 0.221402 0.209001 0.225102 0.223059 0.224606 0.224314 0.360092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.077176 -0.238380 0.184143 0.216521 0.180370 0.191133 0.036195 -0.102260 -0.125774 -0.158978 -0.159708 0.121855 -0.003224 -0.006787 -0.028657 -0.029275 0.00000 -4.33113008e-01 2.13505477e-01 -2.98536656e-01 2.35508613e+02 -1.76778081e+01 1.79224475e+02 -7.51384666e+00 -1.69036609e+01 7.80394956e+01 -7.5289 -0.0004 0.0006 0.0007 4.8502 8.3270 48.9028 63.5658 107.8150 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 48.8381 63.5615 107.8137 113.2588 148.8526 195.5917 218.4718 278.4840 288.9787 355.7411 379.8854 419.2177 425.2382 450.3499 463.6221 524.7678 555.3770 577.4974 580.1888 595.2617 613.7527 706.8048 730.2244 746.6224 754.2732 756.8138 778.3140 820.3219 851.1802 857.6130 870.5558 926.0758 934.1143 938.2636 972.6825 974.5913 989.1788 1013.1891 1016.3844 1023.0638 1060.7888 1078.3982 1122.3856 1131.8082 1168.4195 1170.6506 1178.0249 1209.0612 1236.7047 1267.2817 1312.0782 1329.4171 1340.4486 1345.8224 1351.3823 1375.5896 1401.2818 1407.8171 1448.4024 1449.1712 1461.0305 1465.3263 1475.4300 1489.3133 1581.8846 1588.6450 1608.7635 1635.8971 2971.6758 3004.1736 3067.2527 3077.0302 3126.4595 3128.2853 3134.5923 3137.9727 3147.7708 3152.8682 3164.9562 3166.6729 3552.0936 5.3615 4.9157 3.7941 3.3224 3.6442 4.3570 4.3126 3.1925 4.4092 2.3360 1.2860 5.1551 2.9115 2.8993 2.9544 5.3495 3.8008 3.5276 3.5435 4.6850 6.7264 5.0541 2.5032 1.5068 1.8769 3.7170 2.4708 3.0785 1.4295 1.5073 3.7012 1.8853 1.3827 1.4149 1.3154 1.3045 7.1106 3.2714 2.2174 1.9657 3.6110 2.0454 1.5080 1.6882 1.1031 1.1105 1.2016 1.6255 2.0789 1.4426 1.8495 1.3374 1.9400 2.2162 1.3847 1.2278 5.0564 3.7969 2.1726 2.6967 1.1849 1.2502 3.1180 3.9099 7.0742 6.6210 7.3568 7.6277 1.0668 1.0609 1.1007 1.0994 1.0849 1.0852 1.0891 1.0897 1.0951 1.0946 1.1002 1.1001 1.0663 0.0075 0.0117 0.0260 0.0251 0.0476 0.0982 0.1213 0.1459 0.2169 0.1742 0.1093 0.5338 0.3102 0.3465 0.3741 0.8680 0.6907 0.6931 0.7028 0.9781 1.4929 1.4876 0.7864 0.4949 0.6291 1.2543 0.8819 1.2205 0.6102 0.6532 1.6527 0.9527 0.7108 0.7339 0.7332 0.7301 4.0993 1.9786 1.3496 1.2122 2.3941 1.4015 1.1192 1.2741 0.8873 0.8966 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