Gaussian 09 GINC-KIMIK2080 CBGUSER 000029962 EM64L-G09RevD.01 30-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8386.inp" -scrdir="/scratch/" chk=000029962.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029962 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 8 26 4 7 20 12 29 30 5 6 15 6 16 17 18 19 8 21 22 9 23 10 11 12 24 13 25 14 14 27 28 1.4339 0.9726 1.4549 1.4612 1.0197 1.4105 1.0114 1.0114 1.5053 1.5054 1.0879 1.5006 1.0833 1.0833 1.0832 1.0832 1.5417 1.0976 1.0968 1.4911 1.0974 1.395 1.3948 1.3947 1.0874 1.3948 1.0868 1.3948 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 7 12 12 29 2 2 2 5 6 4 4 6 6 16 4 4 5 5 18 2 2 2 8 8 21 1 1 1 7 7 9 8 8 10 9 9 12 9 9 13 3 3 10 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 20 20 29 30 30 5 6 15 15 15 16 17 16 17 17 18 19 18 19 19 8 21 22 21 22 22 7 9 23 9 23 23 10 11 11 12 24 24 13 25 25 10 14 14 14 27 27 13 28 28 107.2693 110.7895 110.2561 109.026 120.0476 120.0327 119.9176 120.285 120.2954 114.7573 114.0532 116.6919 118.6784 117.8093 117.6472 117.7199 114.3866 117.6645 118.6575 117.8306 117.6697 114.4137 111.5783 110.4 107.6664 109.3026 110.036 107.773 109.4543 109.0345 106.648 112.2402 109.1307 110.174 120.0266 119.9827 119.9907 120.0028 120.5691 119.4226 120.0064 120.906 119.0876 120.0162 119.9798 120.0039 119.9987 120.003 119.9982 119.9975 120.709 119.2935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 7 7 7 20 20 20 4 4 4 20 20 20 29 29 30 30 2 2 15 15 2 2 15 15 16 16 17 17 2 2 2 21 21 21 22 22 22 1 1 7 7 23 23 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 3 3 10 10 11 11 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 9 23 5 6 15 5 6 15 8 21 22 8 21 22 10 14 10 14 16 17 16 17 18 19 18 19 18 19 18 19 1 9 23 1 9 23 1 9 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12 28 54.9996 178.126 -62.9306 -179.8178 -109.3048 38.0815 59.3986 129.9117 -82.702 178.9402 -59.3015 58.101 -59.5498 62.2085 179.611 0.3099 -179.8057 179.7871 -0.3286 2.4365 -142.7071 144.7847 -0.3588 142.5301 -2.3865 -4.2528 -149.1694 -143.5285 0.0379 -0.2268 143.3396 -58.644 -179.8503 57.7234 178.9655 57.7592 -64.6672 60.8018 -60.4045 177.1691 -63.6557 116.3326 57.7914 -122.2202 179.6244 -0.3872 179.9847 0.8428 -0.0037 -179.1456 -179.999 0.0178 -0.0106 -179.9938 179.8982 0.0139 -0.9501 179.1656 0.0148 -179.9866 179.9983 -0.0031 -179.8941 0.086 -0.0097 179.9704 -0.0046 -179.985 179.9968 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6139 LenP2D= 20433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00232 0.00555 0.00722 0.01524 0.01552 0.01649 0.01970 0.02021 0.02100 0.02147 0.02157 0.02157 0.02160 0.02163 0.02169 0.02178 0.02470 0.02582 0.03091 0.03106 0.03629 0.03985 0.04863 0.05461 0.05817 0.06003 0.08000 0.09039 0.10506 0.10619 0.10943 0.12374 0.12835 0.15162 0.15776 0.15978 0.15999 0.16001 0.16008 0.16069 0.16392 0.17065 0.17170 0.18917 0.20439 0.21956 0.22823 0.23466 0.23624 0.24932 0.25038 0.25698 0.26587 0.28250 0.31444 0.33192 0.33648 0.33837 0.34256 0.34488 0.35092 0.35146 0.35173 0.35253 0.35366 0.35597 0.35608 0.35609 0.35897 0.37643 0.39418 0.41390 0.42240 0.42548 0.43646 0.44519 0.45734 0.45746 0.45994 0.46355 0.46526 0.48598 0.54800 RFO step: Lambda=-9.06406802D-08. 1 2 3 0.00195281 0.00000177 0.00000000 0.00000107 0.00000029 0.00000029 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 2.76157 1.90268 2.75316 2.80852 1.94605 2.64189 1.91883 1.91865 2.89630 2.89872 2.08327 2.90672 2.06664 2.06653 2.06617 2.06692 2.94861 2.09955 2.08735 2.87561 2.10768 2.66139 2.68277 2.69101 2.06977 2.66952 2.07247 2.69259 2.66450 2.07199 2.07364 1.80003 2.03147 1.95603 1.96201 2.10464 2.11031 2.06690 2.05529 2.05206 2.04173 2.02984 2.02244 2.03946 2.06328 2.04392 2.07081 2.00845 2.06409 2.03642 2.07022 2.04639 2.00914 1.89211 1.98941 1.87538 1.92479 1.89526 1.88437 1.87803 1.93619 1.91297 1.94351 1.89079 1.90164 2.09863 2.08754 2.09652 2.10602 2.06469 2.11222 2.08247 2.10225 2.09838 2.09915 2.10654 2.07749 2.11175 2.09078 2.08063 2.09206 2.09242 2.09865 0.55170 2.68160 -1.50086 -2.64736 -1.44324 1.08617 1.34343 2.54755 -1.20622 2.70513 -1.42733 0.65989 -1.28845 0.86228 2.94950 0.02864 -3.10991 3.11388 -0.02467 0.00458 -2.51169 2.55822 0.04196 2.50797 -0.00603 -0.02813 -2.54213 -2.53538 0.00532 0.00068 2.54138 -0.81666 -2.94201 1.25022 -3.00588 1.15195 -0.93900 1.21579 -0.90957 -3.00051 -0.30182 2.87355 1.78941 -1.31840 -2.40926 0.76610 -3.10155 0.06423 0.00610 -3.11131 3.09709 -0.05850 -0.01077 3.11682 -3.13481 0.00379 -0.01807 3.12054 0.00559 3.13973 -3.12203 0.01210 3.12964 -0.00092 -0.00895 -3.13951 0.00430 3.13482 -3.12988 0.00065 0.00000 -0.00012 0.00002 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00012 -0.00004 -0.00017 0.00003 0.00011 -0.00001 -0.00001 0.00006 -0.00006 -0.00001 -0.00010 0.00001 -0.00001 -0.00001 -0.00003 -0.00019 0.00017 0.00000 -0.00002 -0.00011 0.00012 -0.00009 -0.00007 -0.00001 0.00006 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00032 -0.00008 0.00008 -0.00024 -0.00003 -0.00008 0.00014 0.00003 0.00004 -0.00006 -0.00001 0.00007 -0.00013 0.00004 -0.00006 0.00010 0.00003 -0.00013 -0.00008 -0.00009 -0.00005 0.00019 0.00009 0.00007 0.00016 -0.00011 -0.00006 -0.00015 0.00005 -0.00006 -0.00017 -0.00036 0.00034 0.00020 0.00006 -0.00004 -0.00002 -0.00007 -0.00002 0.00008 0.00008 0.00004 -0.00012 -0.00003 -0.00008 0.00011 -0.00006 0.00000 0.00007 -0.00004 0.00012 -0.00008 -0.00012 -0.00056 -0.00046 0.00005 0.00003 0.00013 0.00041 0.00039 0.00049 0.00155 0.00152 0.00148 0.00134 0.00131 0.00127 -0.00021 -0.00020 0.00043 0.00044 0.00004 0.00013 -0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00006 -0.00022 -0.00007 -0.00009 0.00007 -0.00009 0.00016 -0.00008 -0.00016 0.00009 -0.00015 0.00012 0.00037 0.00013 -0.00108 -0.00078 -0.00129 -0.00099 -0.00097 -0.00067 0.00046 0.00048 0.00016 0.00018 -0.00040 -0.00042 -0.00011 -0.00013 -0.00007 -0.00008 -0.00009 -0.00010 -0.00003 -0.00008 -0.00001 -0.00006 -0.00006 0.00008 -0.00005 0.00009 0.00011 -0.00004 0.00016 0.00001 -0.00006 -0.00016 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00005 0.00005 0.00000 0.00001 0.00002 0.00002 0.00008 0.00000 0.00000 0.00008 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00013 -0.00015 -0.00003 -0.00003 -0.00001 0.00006 0.00007 0.00004 -0.00003 0.00000 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00014 0.00001 0.00000 -0.00009 0.00006 0.00014 -0.00011 0.00005 -0.00010 -0.00006 0.00009 0.00008 0.00001 -0.00007 -0.00006 -0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00010 0.00012 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00057 -0.00055 -0.00055 0.00033 0.00039 0.00027 0.00066 0.00072 0.00060 0.00116 0.00138 0.00130 0.00077 0.00099 0.00091 -0.00024 -0.00012 0.00017 0.00029 0.00004 0.00003 0.00008 0.00007 -0.00008 -0.00014 0.00003 -0.00003 0.00003 -0.00016 0.00004 -0.00015 -0.00016 -0.00028 -0.00013 -0.00042 -0.00053 -0.00039 -0.00031 -0.00043 -0.00028 0.00087 0.00124 0.00099 0.00136 0.00084 0.00121 0.00021 0.00036 -0.00016 -0.00001 -0.00025 -0.00033 0.00012 0.00004 0.00018 0.00007 0.00002 -0.00009 0.00003 0.00002 0.00010 0.00010 -0.00004 -0.00018 0.00007 -0.00007 -0.00012 0.00002 -0.00012 0.00002 0.00018 -0.00028 0.00001 -0.00017 0.00006 0.00011 -0.00002 -0.00001 0.00009 -0.00008 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00017 0.00000 0.00006 -0.00012 0.00006 -0.00006 -0.00007 -0.00001 0.00008 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00033 -0.00021 -0.00008 -0.00028 -0.00006 -0.00009 0.00020 0.00010 0.00008 -0.00009 -0.00001 0.00000 -0.00010 0.00002 -0.00006 0.00011 0.00003 -0.00012 0.00006 -0.00008 -0.00005 0.00010 0.00015 0.00021 0.00005 -0.00006 -0.00015 -0.00022 0.00014 0.00003 -0.00016 -0.00043 0.00027 0.00015 0.00005 -0.00008 0.00002 -0.00009 -0.00012 0.00020 0.00005 0.00006 -0.00011 -0.00002 -0.00010 0.00012 -0.00006 -0.00003 0.00009 -0.00004 0.00007 -0.00004 -0.00069 -0.00111 -0.00101 0.00038 0.00041 0.00040 0.00107 0.00111 0.00109 0.00271 0.00289 0.00279 0.00211 0.00229 0.00218 -0.00045 -0.00032 0.00060 0.00072 0.00008 0.00015 0.00004 0.00010 -0.00004 -0.00014 0.00001 -0.00009 -0.00020 -0.00023 -0.00005 -0.00008 -0.00025 -0.00011 -0.00021 -0.00058 -0.00044 -0.00054 -0.00019 -0.00006 -0.00015 -0.00021 0.00046 -0.00030 0.00037 -0.00013 0.00054 0.00067 0.00084 0.00000 0.00017 -0.00065 -0.00075 0.00001 -0.00009 0.00011 -0.00001 -0.00007 -0.00020 0.00000 -0.00006 0.00009 0.00004 -0.00010 -0.00010 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00004 2.76175 1.90240 2.75317 2.80835 1.94611 2.64200 1.91882 1.91863 2.89640 2.89864 2.08331 2.90667 2.06665 2.06653 2.06618 2.06691 2.94850 2.09971 2.08735 2.87568 2.10755 2.66146 2.68270 2.69094 2.06976 2.66960 2.07251 2.69260 2.66452 2.07198 2.07363 1.80035 2.03126 1.95595 1.96173 2.10459 2.11022 2.06709 2.05538 2.05214 2.04164 2.02983 2.02244 2.03936 2.06330 2.04386 2.07091 2.00848 2.06397 2.03648 2.07014 2.04634 2.00923 1.89225 1.98962 1.87544 1.92474 1.89511 1.88416 1.87818 1.93622 1.91282 1.94308 1.89106 1.90179 2.09867 2.08746 2.09654 2.10593 2.06457 2.11243 2.08252 2.10231 2.09826 2.09913 2.10644 2.07761 2.11169 2.09075 2.08072 2.09202 2.09250 2.09861 0.55101 2.68048 -1.50187 -2.64698 -1.44283 1.08657 1.34450 2.54866 -1.20513 2.70784 -1.42444 0.66267 -1.28634 0.86457 2.95168 0.02820 -3.11023 3.11448 -0.02395 0.00466 -2.51154 2.55826 0.04206 2.50793 -0.00617 -0.02812 -2.54222 -2.53558 0.00509 0.00063 2.54129 -0.81692 -2.94213 1.25001 -3.00647 1.15151 -0.93954 1.21559 -0.90962 -3.00067 -0.30202 2.87401 1.78912 -1.31803 -2.40939 0.76664 -3.10088 0.06507 0.00609 -3.11114 3.09644 -0.05926 -0.01076 3.11673 -3.13470 0.00378 -0.01814 3.12034 0.00559 3.13967 -3.12193 0.01214 3.12954 -0.00102 -0.00893 -3.13949 0.00428 3.13480 -3.12984 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.008032 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.981779e-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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 8 26 4 7 20 12 29 30 5 6 15 6 16 17 18 19 8 21 22 9 23 10 11 12 24 13 25 14 14 27 28 1.4614 1.0069 1.4569 1.4862 1.0298 1.398 1.0154 1.0153 1.5327 1.5339 1.1024 1.5382 1.0936 1.0936 1.0934 1.0938 1.5603 1.111 1.1046 1.5217 1.1153 1.4083 1.4197 1.424 1.0953 1.4127 1.0967 1.4249 1.41 1.0964 1.0973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 7 12 12 29 2 2 2 5 6 4 4 6 6 16 4 4 5 5 18 2 2 2 8 8 21 1 1 1 7 7 9 8 8 10 9 9 12 9 9 13 3 3 10 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 20 20 29 30 30 5 6 15 15 15 16 17 16 17 17 18 19 18 19 19 8 21 22 21 22 22 7 9 23 9 23 23 10 11 11 12 24 24 13 25 25 10 14 14 14 27 27 13 28 28 103.1338 116.3946 112.072 112.4146 120.5872 120.912 118.4244 117.7593 117.5743 116.9826 116.3013 115.8771 116.8525 118.2173 117.1081 118.6484 115.0758 118.2636 116.6784 118.6151 117.2496 115.1151 108.4097 113.985 107.4516 110.2826 108.5904 107.9666 107.6035 110.9356 109.6054 111.3551 108.3343 108.9561 120.2424 119.6075 120.1217 120.6659 118.2978 121.0215 119.3167 120.4503 120.2281 120.2722 120.6961 119.0315 120.9944 119.7928 119.2115 119.8661 119.887 120.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 7 7 7 20 20 20 4 4 4 20 20 20 29 29 30 30 2 2 15 15 2 2 15 15 16 16 17 17 2 2 2 21 21 21 22 22 22 1 1 7 7 23 23 8 8 11 11 8 8 10 10 9 9 24 24 9 9 25 25 3 3 10 10 11 11 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 12 12 12 12 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 9 23 5 6 15 5 6 15 8 21 22 8 21 22 10 14 10 14 16 17 16 17 18 19 18 19 18 19 18 19 1 9 23 1 9 23 1 9 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12 31.6099 153.6442 -85.9928 -151.6824 -82.6916 62.2331 76.973 145.9639 -69.1114 154.9925 -81.7801 37.8088 -73.8227 49.4047 168.9936 1.6411 -178.1847 178.4122 -1.4135 0.2622 -143.9091 146.5755 2.4042 143.6962 -0.3458 -1.6116 -145.6536 -145.2665 0.3045 0.039 145.6101 -46.7914 -168.565 71.6326 -172.2245 66.0019 -53.8005 69.6594 -52.1142 -171.9167 -17.2929 164.6422 102.5259 -75.539 -138.0407 43.8944 -177.7056 3.6801 0.3493 -178.265 177.4503 -3.352 -0.6169 178.5807 -179.6114 0.2172 -1.0351 178.7935 0.3205 179.893 -178.879 0.6935 179.3152 -0.0529 -0.5126 -179.8807 0.2462 179.612 -179.3288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880810 0.000000 5.239448 6.658984 0.000000 4.215375 1.454921 7.307926 0.000000 5.280682 2.567392 8.759422 1.505265 0.000000 4.873833 2.567639 7.840353 1.505395 1.500618 0.000000 2.430176 1.461157 5.290106 2.400181 3.817610 3.492636 0.000000 1.433944 2.483727 4.929498 3.778876 5.048612 4.797066 1.541735 0.000000 2.382058 3.806517 3.705384 4.918043 6.311208 5.910186 2.518033 1.491089 0.000000 2.983589 4.421420 2.429582 5.309878 6.752286 6.055530 3.057058 2.500218 1.394994 0.000000 3.435598 4.815409 4.200102 5.951727 7.311852 7.093475 3.607870 2.499519 1.394823 2.415940 0.000000 4.272772 5.770980 1.410474 6.590575 8.061233 7.334368 4.361805 3.781724 2.415998 1.394721 2.789629 0.000000 4.599954 6.078135 3.705032 7.117840 8.535407 8.212239 4.764083 3.781348 2.415976 2.789667 1.394815 2.415937 0.000000 4.938256 6.480917 2.429234 7.393956 8.866459 8.317403 5.069635 4.280866 2.789777 2.415874 2.415935 1.394835 1.394884 0.000000 4.790664 2.150795 7.175929 1.087875 2.187274 2.218323 2.572566 4.067027 4.979077 5.321689 5.912346 6.481669 6.974708 7.223249 0.000000 5.231966 2.776157 9.266949 2.237067 1.083308 2.221280 4.200656 5.184357 6.571655 7.135386 7.529433 8.493645 8.827293 9.254552 3.086514 0.000000 6.270033 3.455906 9.458914 2.227260 1.083252 2.222056 4.584769 5.897651 7.090477 7.526460 8.023226 8.781443 9.210734 9.550358 2.454297 1.821000 0.000000 5.690260 3.454248 7.993947 2.225732 2.223299 1.083243 4.125901 5.532612 6.483602 6.456086 7.685102 7.638489 8.702054 8.681539 2.498062 3.100351 2.510217 0.000000 4.524279 2.776091 7.770899 2.236896 2.221478 1.083239 3.697781 4.768208 5.915568 6.000179 7.171440 7.310483 8.298866 8.359329 3.122948 2.506329 3.098956 1.821213 0.000000 3.193818 1.019689 7.268842 2.045442 2.815764 3.285055 2.036214 2.675115 4.056763 4.930162 4.825216 6.243212 6.160703 6.767750 2.602792 2.795199 3.594211 4.206195 3.548547 0.000000 3.372952 2.111373 5.411503 2.655209 4.092179 3.947946 1.097642 2.168075 2.747387 3.334656 3.551573 4.444762 4.609669 4.982035 2.378961 4.615170 4.644888 4.427999 4.399767 2.408036 0.000000 2.695739 2.076198 4.737647 2.603453 4.037072 3.296967 1.096785 2.176824 2.778768 2.782194 4.057982 4.062556 5.023041 5.024915 2.750430 4.547256 4.806382 3.741752 3.407055 2.925384 1.772771 0.000000 2.040107 2.713675 5.809771 4.072769 5.190611 5.248754 2.165660 1.097367 2.134520 3.405929 2.572772 4.550294 3.965438 4.771599 4.359224 5.191500 5.989071 6.070647 5.287704 2.472738 2.521024 3.075052 0.000000 2.891882 4.135553 2.648792 4.878969 6.274347 5.388443 2.906613 2.717480 2.161375 1.087444 3.405214 2.148934 3.877009 3.397400 4.978115 6.691991 7.077768 5.725398 5.245999 4.830960 3.391467 2.282947 3.779099 0.000000 3.689567 4.860087 5.286783 6.058322 7.309159 7.308084 3.873679 2.721974 2.164222 3.406881 1.086791 3.876322 2.144877 3.394590 6.048947 7.425275 7.991740 7.986984 7.422915 4.640576 3.760538 4.559629 2.329052 4.312772 0.000000 0.972568 2.446002 6.123249 3.782541 4.638376 4.354520 2.535228 1.957064 3.216473 3.859536 4.226490 5.192414 5.470830 5.871901 4.527385 4.448927 5.666796 5.274988 3.940353 2.696380 3.544524 2.898266 2.286655 3.646154 4.321097 0.000000 5.490183 6.922846 4.580688 7.976273 9.363539 9.144980 5.666036 4.652053 3.400217 3.875773 2.154111 3.400172 1.086106 2.154122 7.795468 9.625269 10.001113 9.653479 9.267032 6.890400 5.422355 6.020792 4.641165 4.963106 2.466275 6.324040 0.000000 5.992308 7.546839 2.670240 8.414251 9.898488 9.317249 6.121906 5.367809 3.876727 3.405663 3.396207 2.162345 2.147336 1.087010 8.191022 10.316702 10.555192 9.626216 9.368489 7.838552 5.980872 6.028307 5.835231 4.300123 4.282972 6.936365 2.469777 0.000000 5.183758 6.474316 1.011368 7.010565 8.410511 7.362193 5.198388 5.025238 4.023301 2.635616 4.787409 2.107336 4.518141 3.342750 6.929480 8.942838 9.118662 7.446514 7.235387 7.195212 5.431005 4.469972 6.010885 2.420802 5.861735 5.992441 5.464973 3.677440 0.000000 6.171639 7.627967 1.011369 8.266426 9.729614 8.818284 6.234889 5.830920 4.518128 3.342872 4.786883 2.107184 4.022352 2.634737 8.081131 10.253908 10.401723 8.936801 8.769338 8.206388 6.278728 5.715675 6.649693 3.656216 5.855998 7.077932 4.726179 2.443828 1.751015 0.000000 1.4803542 0.2847372 0.2626463 -9.92768 -9.91064 -9.89471 -9.89443 -9.89053 -9.88984 -9.88549 -9.88212 -9.87904 -0.92690 -0.84653 -0.82968 -0.77363 -0.76165 -0.69367 -0.65780 -0.63370 -0.57270 -0.54127 -0.54072 -0.52782 -0.52135 -0.47281 -0.46204 -0.45634 -0.44953 -0.42826 -0.42244 -0.41069 -0.39160 -0.37512 -0.37147 -0.36229 -0.34605 -0.33319 -0.32606 -0.31772 -0.30642 -0.29371 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2.159219 3.350699 2.728376 4.555178 4.100306 4.846766 4.749299 5.130794 6.225751 6.006044 4.862651 2.726418 2.485308 3.087780 0.000000 2.366862 4.530001 2.706684 5.431833 6.253560 5.314598 3.638498 2.717626 2.155359 1.095277 3.431458 2.198881 3.912974 3.457377 6.133795 6.176233 7.309629 5.930360 4.495286 5.209081 4.397801 3.337711 3.621976 0.000000 4.144920 4.507288 5.341572 5.644080 7.026266 6.559603 3.239738 2.754058 2.190043 3.445982 1.096706 3.943653 2.181348 3.448147 5.749082 7.190541 7.864906 7.155654 6.417618 4.567816 2.742464 3.768437 2.577435 4.335173 0.000000 1.006855 2.028615 5.879223 3.105075 3.619351 3.370996 2.316008 1.953969 3.235581 3.657742 4.462316 5.079866 5.671203 5.934099 4.067139 3.276963 4.701368 4.379960 2.803793 2.520175 3.359214 2.671136 2.486567 3.192594 4.692554 0.000000 5.875503 6.695844 4.617255 7.687846 9.098621 8.338853 5.263850 4.716826 3.439383 3.914599 2.176456 3.443046 1.096448 2.167777 7.744354 9.332596 9.952629 8.762862 8.072934 6.943568 4.839044 5.374095 4.826364 5.009349 2.509595 6.617303 0.000000 6.141786 7.584886 2.696995 8.480972 9.737790 8.707926 6.160244 5.452326 3.931319 3.451745 3.449306 2.189181 2.179632 1.097322 8.721716 9.924850 10.673787 9.055188 8.192031 8.083854 6.122611 5.912984 5.923329 4.371491 4.351613 7.008408 2.497813 0.000000 4.831844 6.916826 1.015403 7.656679 8.456108 7.308989 5.903056 5.086070 4.057421 2.656664 4.838197 2.104805 4.553883 3.374419 8.268812 8.445058 9.470259 7.699427 6.439536 7.649879 6.500093 5.387851 5.922671 2.484257 5.920216 5.637257 5.507513 3.708817 0.000000 6.017216 7.917109 1.015304 8.696693 9.686000 8.513713 6.691197 5.902132 4.563086 3.371843 4.848441 2.108007 4.070477 2.670681 9.154444 9.771153 10.673152 8.834465 7.761892 8.593137 7.040239 6.212931 6.625424 3.718785 5.929893 6.881940 4.780956 2.482125 1.744517 0.000000 1.4713707 0.2921464 0.2710057 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6162 LenP2D= 20519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.336660648515 -612.423178041115 -0.086517392600 -612.612835369885 -0.189657328771 -612.619239373525 -0.006404003639 -612.623896192815 -0.004656819290 -612.624137139098 -0.000240946283 -612.624156713823 -0.000019574725 -612.624159306206 -0.000002592383 -612.624120553391 0.000038752815 -612.624120729348 -0.000000175957 -612.624120726127 0.000000003222 -612.624120783519 -0.000000057393 -612.624120787641 -0.000000004122 -612.624120787699 -0.000000000058 -612.624120787712 -0.000000000013 -612.624120787719 -0.000000000007 -612.624120788 16 6.103898308393e+02 -3.137234727030e+03 1.059373020139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77464926e-01 4.83880257e-01 -8.80042961e-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 30 8 7 7 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 1 0.015365839 0.007216345 0.023754095 -0.008366261 -0.001428611 0.005384017 -0.003521953 -0.010953932 -0.002093625 0.008429070 -0.010526985 0.000038933 -0.015621127 -0.013351654 -0.001775837 0.000071071 0.022457316 0.008034065 0.008119886 0.000514285 0.000959265 -0.012726187 0.003020942 -0.007165159 -0.004394596 -0.000998306 0.001078835 -0.010017141 0.002667667 0.003370791 0.000178846 -0.013541988 -0.004744648 0.009773961 0.033653261 0.005864760 0.006041204 -0.001407548 -0.002600245 0.015622902 -0.009569579 -0.007545379 0.004120173 0.004930715 -0.009217479 -0.001436581 -0.005360184 0.004784439 -0.004294752 -0.001416890 -0.005824929 -0.001479109 0.007456575 -0.002180722 0.003680265 -0.000620390 0.006091685 -0.004123370 -0.011201253 -0.002101139 0.006350581 0.000881358 -0.011962234 0.002760171 0.004405331 0.001863548 0.000246570 -0.010208449 -0.010534245 -0.004309310 0.002825250 0.003309521 -0.004041307 -0.005567980 0.000432861 -0.019393931 0.000538276 0.004592771 0.004625428 -0.003989984 -0.002359254 0.006185868 0.003322817 -0.000979843 -0.000278095 0.003482126 0.001405861 0.002431884 0.002771469 0.000119293 0.033653261 0.008253405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.641982707459 -612.642000355080 -0.000017647621 -612.641999721021 0.000000634058 -612.642000608153 -0.000000887132 -612.642000611231 -0.000000003077 -612.642000618558 -0.000000007328 -612.642000618763 -0.000000000205 -612.642000618776 -0.000000000013 -612.642000618776 0.000000000000 -612.642000619 9 6.095265912441e+02 -3.133202909738e+03 1.057970376482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732057 -14.001760 -13.995598 -9.941354 -9.938657 -9.936636 -9.922293 -9.903287 -9.901911 -9.896585 -9.890650 -9.884791 -9.880005 -9.877856 -0.909906 -0.840617 -0.826982 -0.762299 -0.748450 -0.682351 -0.648073 -0.630373 -0.566765 -0.543159 -0.534992 -0.525714 -0.514722 -0.468240 -0.461370 -0.449534 -0.436609 -0.421362 -0.417673 -0.411674 -0.396644 -0.369865 -0.362402 -0.356338 -0.347534 -0.327645 -0.324277 -0.317873 -0.304760 -0.285452 -0.271587 -0.262166 -0.260080 -0.251942 -0.208245 -0.202102 -0.188549 -0.158959 -0.018465 -0.003851 0.058303 0.068245 0.076253 0.085747 0.094833 0.096716 0.103749 0.106298 0.116162 0.118840 0.124497 0.134083 0.144280 0.148593 0.155078 0.167949 0.172845 0.182890 0.201817 0.213017 0.216510 0.217347 0.221929 0.232165 0.239866 0.258356 0.270112 0.276309 0.277338 0.281900 0.288701 0.292975 0.297955 0.303111 0.318643 0.321935 0.332219 0.349375 0.355849 0.356434 0.376820 0.377651 0.383347 0.389609 0.400683 0.412009 0.417271 0.421581 0.426867 0.431304 0.440549 0.446365 0.453056 0.465623 0.476577 0.484890 0.492632 0.530854 0.538010 0.553404 0.579214 0.615216 0.621767 0.647019 0.662900 0.672151 0.701631 0.726408 0.737472 0.764514 0.776068 0.816044 0.819926 0.865574 0.875989 0.894978 0.916244 0.919950 0.937556 0.954056 0.968153 0.979568 0.984963 1.007557 1.027602 1.062912 1.069134 1.094896 1.110921 1.115431 1.131168 1.147926 1.153581 1.184503 1.211267 1.235879 1.249878 1.253263 1.307863 1.361622 1.422295 1.472011 1.499812 1.764124 22.331618 22.439015 22.546269 22.571229 22.583648 22.609069 22.618552 22.649630 22.679087 22.719085 22.800002 31.489877 31.505452 41.560706 29.118121 22.049120 22.047177 15.958932 15.959717 15.957668 15.957720 15.957656 15.957759 15.954768 15.956158 15.955271 15.955070 15.953764 2.413447 1.791720 1.848877 1.599526 1.567393 1.634707 1.641660 1.659128 1.516665 1.344431 1.500261 1.417485 1.474815 1.105382 1.293284 1.277286 1.299849 1.317566 1.314727 1.479012 1.262063 1.310975 1.419504 1.352526 1.370352 1.109473 1.054226 1.179130 1.464034 1.447224 1.409975 1.789143 1.400457 1.415021 1.488119 1.815374 1.766902 1.472678 1.424794 1.535656 1.224434 1.261550 1.320344 1.254508 1.303409 1.204692 1.342947 1.393018 1.186071 1.543129 1.321372 1.309115 1.264155 1.436033 1.450649 1.319001 1.461756 1.379132 1.255983 1.422882 1.489921 1.467432 1.199995 1.021126 1.176389 1.313383 1.610718 1.427158 1.646432 1.637583 1.018845 1.226234 1.373738 1.276464 1.560968 1.434238 1.399017 1.523953 1.483490 1.738221 2.070674 1.837838 1.954546 2.087151 1.939876 2.140653 2.217247 2.481583 2.097112 2.002569 2.116782 2.094391 2.042603 2.346502 1.855200 2.005858 1.918205 1.890127 1.894436 2.338627 1.902990 2.337598 2.164605 3.259378 2.207766 2.085892 2.318642 2.067308 2.689431 2.455064 2.517691 2.762450 2.532590 2.795454 2.707046 2.874335 3.041390 3.061589 2.916829 2.939277 3.054392 2.854383 2.903624 2.901893 2.917697 2.835699 3.059552 2.875748 2.852100 2.599339 2.613373 2.566279 2.567548 2.726489 2.597883 2.690077 2.765817 2.663997 2.834513 3.045766 3.369048 3.460039 3.186027 4.943795 57.410034 57.426688 57.409499 57.405742 57.389328 57.387032 57.389730 57.388708 57.389779 57.398526 57.382498 80.072315 80.071086 105.847445 6.095265912441D+02 PT2192.300S 2017-04-30T17:37:04.000+02:00 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 30 O N N 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 H -0.440348 -0.299177 -0.717756 -0.131575 -0.537345 -0.477806 -0.450246 -0.294925 0.649007 -0.575251 -0.547239 0.513307 -0.202213 -0.450336 0.230672 0.247127 0.234655 0.234057 0.251182 0.247235 0.208782 0.244651 0.193675 0.238461 0.234920 0.347802 0.223960 0.222451 0.302381 0.299894 0.00000 -9.93664 -9.92229 -9.90329 -9.90191 -9.89658 -9.89065 -9.88479 -9.88000 -9.87786 -0.90991 -0.84062 -0.82698 -0.76230 -0.74845 -0.68235 -0.64807 -0.63037 -0.56677 -0.54316 -0.53499 -0.52571 -0.51472 -0.46824 -0.46137 -0.44953 -0.43661 -0.42136 -0.41767 -0.41167 -0.39664 -0.36987 -0.36240 -0.35634 -0.34753 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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 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 N 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|30 H 1S|2S 1.13234 0.85946 0.94202 0.92714 1.05585 1.26436 1.11898 0.28140 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10.6512 2.9197 6.4760 51.5692 -1.3370 -2.7806 26.5000 26.9736 -11.8510 4.0556 2.6029 11.0038 19.3849 -4030.9824 -602.6584 -464.6757 114.4724 -32.5868 -9.2409 -34.0437 -41.4141 -57.9360 -753.4583 -781.6202 -159.1807 3.2074 21.4940 -29.5938 0 -612.6420006 4.72E-9 2.789E-5 6.3940341,1.6921476,-8.0861817,7.9188885,2.1706989,4.8147629 C01 [X(C11H16N2O1)] -0.4760648 0.2902748 -0.6854731 @ -0.000122321 -0.000026940 -0.000022168 0.000042961 0.000031132 0.000023591 0.000027375 0.000045027 0.000033753 0.000011526 0.000032710 0.000002618 -0.000024367 0.000024222 0.000009489 0.000014361 -0.000045532 0.000000224 -0.000057037 -0.000005812 0.000004282 -0.000024839 -0.000035912 0.000029708 0.000029948 -0.000008068 -0.000009490 0.000025527 0.000060272 0.000008725 -0.000050173 0.000015730 0.000011147 -0.000046099 -0.000043845 -0.000022769 0.000031405 0.000004173 -0.000024482 0.000021163 0.000014531 0.000006130 -0.000005388 -0.000009896 -0.000017041 -0.000000659 -0.000003508 0.000006819 -0.000005609 -0.000005657 -0.000002489 -0.000004385 0.000006334 -0.000004141 -0.000000662 0.000013894 0.000004316 0.000010346 -0.000025896 -0.000010456 0.000021325 -0.000000806 -0.000047213 0.000011006 -0.000000635 0.000010267 0.000000603 0.000021708 0.000002145 -0.000010096 -0.000022282 0.000007601 0.000005882 -0.000015339 -0.000002842 0.000113814 0.000010776 0.000026460 -0.000003839 -0.000003584 -0.000004889 0.000001126 0.000000122 -0.000004263 -0.000010686 -0.000013870 -0.000002340 -0.000002208 -0.000013046 -0.000012691 176.13049999999993 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029962 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25290.inp" -scrdir="/scratch/" chk=000029962-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029962 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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 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| 0.000152 0.000052 0.086177 0.029363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.639623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.0639118728 172 400 172 52 52 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 30 30 30 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.710749 0.000000 5.023177 6.974297 0.000000 3.889582 1.456907 7.772449 0.000000 4.569833 2.559618 8.724951 1.532659 0.000000 4.145073 2.558225 7.587397 1.533937 1.538169 0.000000 2.439142 1.486206 5.803616 2.501305 3.848098 3.340089 0.000000 1.461358 2.471472 4.988032 3.781017 4.868313 4.424827 1.560337 0.000000 2.457711 3.819797 3.735820 4.960712 6.145771 5.434025 2.545485 1.521709 0.000000 2.784286 4.655718 2.447343 5.637042 6.669317 5.745721 3.492096 2.541227 1.408350 0.000000 3.764559 4.625654 4.245073 5.738597 7.075669 6.419084 3.245112 2.542764 1.419659 2.450634 0.000000 4.201706 5.975780 1.398027 6.883928 7.974038 6.942966 4.699420 3.855206 2.461105 1.424020 2.847095 0.000000 4.891206 5.934565 3.734864 6.950211 8.301107 7.494169 4.498989 3.836815 2.444366 2.818171 1.412651 2.453403 0.000000 5.075900 6.513629 2.453253 7.456086 8.704543 7.731074 5.103789 4.355051 2.834005 2.455073 2.456634 1.424856 1.409991 0.000000 4.754298 2.189832 8.284906 1.102418 2.249819 2.245967 2.893382 4.366082 5.410157 6.188383 5.961971 7.331510 7.123900 7.738163 0.000000 4.280337 2.723321 8.778165 2.249279 1.093619 2.257210 4.113387 4.820351 6.195398 6.686995 7.221183 8.057040 8.490445 8.865378 3.140713 0.000000 5.651888 3.470149 9.728135 2.264916 1.093558 2.274802 4.739848 5.870351 7.135834 7.696241 7.984910 8.972420 9.205516 9.654470 2.538632 1.845424 0.000000 5.071569 3.468599 7.964935 2.266448 2.274274 1.093371 4.040919 5.247310 6.088221 6.321065 6.990494 7.392445 7.957264 8.143327 2.533134 3.155789 2.586099 0.000000 3.492256 2.717639 6.812968 2.248525 2.258965 1.093768 3.296636 4.050313 4.974752 5.076386 6.121765 6.285456 7.141621 7.221528 3.133779 2.537305 3.158631 1.845794 0.000000 3.170290 1.029803 7.659680 2.076207 2.951046 3.381231 2.106296 2.817353 4.249738 5.257373 4.889843 6.578311 6.270759 7.002684 2.588816 2.950945 3.717833 4.289997 3.630012 0.000000 3.406271 2.187610 6.241694 3.006589 4.483835 4.072759 1.111032 2.207020 2.853286 4.003466 3.040304 5.018690 4.268550 5.116880 3.008229 4.870241 5.226090 4.626227 4.228331 2.471910 0.000000 2.750611 2.100846 5.339154 2.591806 3.895578 2.965499 1.104578 2.180289 2.714119 3.278412 3.519413 4.383153 4.547205 4.912979 2.957462 4.305591 4.772709 3.471538 2.826537 2.978387 1.792090 0.000000 2.115025 2.799189 5.758629 4.231090 5.277096 5.123217 2.184830 1.115334 2.159219 3.350700 2.728376 4.555178 4.100307 4.846767 4.749299 5.130794 6.225751 6.006045 4.862651 2.726418 2.485308 3.087780 0.000000 2.366862 4.530001 2.706684 5.431833 6.253561 5.314598 3.638498 2.717627 2.155359 1.095277 3.431459 2.198881 3.912974 3.457377 6.133796 6.176234 7.309629 5.930360 4.495286 5.209082 4.397801 3.337711 3.621976 0.000000 4.144919 4.507288 5.341572 5.644080 7.026266 6.559603 3.239738 2.754057 2.190042 3.445982 1.096705 3.943652 2.181348 3.448147 5.749082 7.190541 7.864906 7.155654 6.417618 4.567816 2.742464 3.768437 2.577435 4.335172 0.000000 1.006856 2.028615 5.879223 3.105074 3.619351 3.370995 2.316007 1.953969 3.235581 3.657743 4.462316 5.079867 5.671203 5.934100 4.067139 3.276963 4.701367 4.379960 2.803792 2.520175 3.359213 2.671136 2.486567 3.192595 4.692553 0.000000 5.875503 6.695845 4.617255 7.687846 9.098621 8.338853 5.263851 4.716826 3.439383 3.914598 2.176456 3.443046 1.096447 2.167777 7.744354 9.332596 9.952629 8.762861 8.072933 6.943569 4.839044 5.374094 4.826364 5.009349 2.509595 6.617303 0.000000 6.141786 7.584886 2.696995 8.480971 9.737790 8.707926 6.160244 5.452326 3.931319 3.451745 3.449307 2.189180 2.179632 1.097322 8.721716 9.924850 10.673787 9.055188 8.192030 8.083854 6.122611 5.912984 5.923329 4.371491 4.351613 7.008408 2.497813 0.000000 4.831844 6.916825 1.015403 7.656679 8.456108 7.308988 5.903056 5.086070 4.057422 2.656664 4.838198 2.104805 4.553884 3.374419 8.268812 8.445057 9.470259 7.699426 6.439535 7.649879 6.500092 5.387851 5.922671 2.484256 5.920216 5.637257 5.507514 3.708817 0.000000 6.017215 7.917109 1.015303 8.696692 9.686000 8.513712 6.691197 5.902132 4.563086 3.371842 4.848441 2.108007 4.070477 2.670681 9.154444 9.771153 10.673151 8.834465 7.761891 8.593137 7.040239 6.212930 6.625424 3.718785 5.929893 6.881940 4.780956 2.482125 1.744517 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,5,6,10,7,9,12,4,8,3,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,8.3,9.3/rA:30ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4s5;s2;s1s7;s8;s9;s9;s3s10;s11;s12s13;s4;s5;s5;s6;s6;s2;s7;s7;s8;s10;s11;s1;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4713705 0.2921464 0.2710056 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= 6786 NPrTT= 34272 LenC2= 6162 LenP2D= 20519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.379199834036 -612.456590999637 -0.077391165601 -612.629172259059 -0.172581259421 -612.637323891839 -0.008151632781 -612.641636126372 -0.004312234532 -612.641798929415 -0.000162803043 -612.641809932326 -0.000011002911 -612.641813811537 -0.000003879212 -612.642007639101 -0.000193827564 -612.642007828275 -0.000000189174 -612.642007859013 -0.000000030738 -612.642007927609 -0.000000068595 -612.642007936071 -0.000000008462 -612.642007936303 -0.000000000232 -612.642007936332 -0.000000000029 -612.642007936347 -0.000000000015 -612.642007936 16 6.095265624613e+02 -3.133202555874e+03 1.057970073603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.64D+02 9.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 4.96D+01 1.36D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.04D-01 4.88D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 5.34D-05 7.30D-04. 52 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 7.08D-09 8.71D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.22D-13 9.53D-08. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.92D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.314 7.180 141.299 -15.000 4.203 91.164 265.337 23.395 284.276 -40.872 14.352 152.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.100S Mon May 1 23:25:44 2017 -18.73206 -14.00177 -13.99560 -9.94136 -9.93866 -9.93663 -9.92230 -9.90328 -9.90191 -9.89658 -9.89065 -9.88479 -9.88001 -9.87785 -0.90991 -0.84062 -0.82698 -0.76230 -0.74844 -0.68236 -0.64808 -0.63038 -0.56677 -0.54316 -0.53499 -0.52572 -0.51472 -0.46824 -0.46137 -0.44953 -0.43661 -0.42137 -0.41767 -0.41168 -0.39665 -0.36987 -0.36241 -0.35634 -0.34754 -0.32765 -0.32428 -0.31788 -0.30476 -0.28545 -0.27159 -0.26217 -0.26008 -0.25194 -0.20825 -0.20211 -0.18856 -0.15896 -0.01847 -0.00385 0.05829 0.06825 0.07626 0.08573 0.09483 0.09672 0.10375 0.10630 0.11616 0.11884 0.12450 0.13407 0.14428 0.14859 0.15508 0.16795 0.17283 0.18288 0.20181 0.21301 0.21651 0.21735 0.22194 0.23216 0.23986 0.25834 0.27012 0.27630 0.27735 0.28190 0.28870 0.29297 0.29794 0.30310 0.31861 0.32194 0.33221 0.34937 0.35584 0.35644 0.37681 0.37763 0.38336 0.38961 0.40068 0.41203 0.41729 0.42158 0.42688 0.43129 0.44053 0.44636 0.45308 0.46563 0.47658 0.48493 0.49264 0.53085 0.53802 0.55341 0.57922 0.61520 0.62180 0.64702 0.66294 0.67212 0.70160 0.72644 0.73749 0.76451 0.77606 0.81605 0.81992 0.86557 0.87597 0.89497 0.91625 0.91995 0.93755 0.95405 0.96814 0.97957 0.98497 1.00756 1.02758 1.06291 1.06912 1.09489 1.11090 1.11543 1.13114 1.14792 1.15358 1.18449 1.21125 1.23587 1.24988 1.25326 1.30783 1.36163 1.42229 1.47200 1.49981 1.76412 22.33162 22.43901 22.54626 22.57123 22.58365 22.60907 22.61855 22.64962 22.67908 22.71909 22.80000 31.48986 31.50545 41.56070 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 30 O N N 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 H -0.479603 -0.367648 -0.708378 -0.146536 -0.501290 -0.472511 -0.434125 -0.198454 0.502687 -0.603958 -0.477156 0.514311 -0.199453 -0.439947 0.237756 0.240652 0.233136 0.238197 0.242806 0.267134 0.218882 0.249445 0.197413 0.275800 0.225058 0.351602 0.213953 0.213060 0.307059 0.300108 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 N C C C C C C C C C C C -0.128001 -0.100514 -0.101211 0.091220 -0.027503 0.008492 0.034202 -0.001041 0.502687 -0.328158 -0.252097 0.514311 0.014500 -0.226887 0.00000 -4.75829389e-01 -2.08750280e-02 -7.44320105e-01 1.75313912e+02 7.17975871e+00 1.41298849e+02 -1.49996567e+01 4.20321512e+00 9.11643235e+01 -7.8172 -0.0003 0.0003 0.0007 2.9352 7.9319 24.1645 39.6162 58.6829 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 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|A|A|A 23.4177 39.5817 58.6809 77.4509 125.3660 162.7865 199.0363 216.2103 251.5347 288.7302 345.3825 355.5069 380.7421 395.4061 403.0788 440.0072 467.7392 523.4864 539.8355 591.0680 618.7097 645.1481 702.3739 735.1266 757.2506 766.2123 786.8913 814.7003 832.9595 859.7722 866.0452 904.8949 920.4087 945.7617 956.0770 970.4301 982.6850 1027.8005 1037.2345 1046.5599 1057.3129 1062.1689 1075.7711 1102.1336 1105.4985 1158.4513 1163.8010 1167.0526 1178.1723 1196.8590 1235.1452 1257.1982 1289.2881 1306.3462 1321.0160 1327.5829 1375.9406 1393.2538 1399.3355 1425.9287 1433.8350 1458.4766 1467.0108 1472.3051 1488.3491 1595.0027 1628.8557 1640.2948 2903.7648 2952.2706 3029.7406 3059.6899 3099.4725 3109.3550 3111.2682 3122.1578 3144.9326 3149.1836 3201.9584 3219.2151 3290.0009 3429.6274 3567.9883 3709.6227 4.1914 3.3263 4.8241 2.9344 3.0119 3.4493 3.8683 3.4823 4.0630 3.8149 1.2539 4.0165 1.0704 2.4253 2.9441 2.4028 2.9867 3.9730 4.2059 4.3306 1.6648 2.2698 1.8129 2.0990 1.4586 1.4231 1.7192 1.9327 1.3839 1.4557 2.6873 1.5977 2.7572 2.5483 1.3249 2.5233 4.6942 2.1402 1.2044 2.7089 2.0472 1.3910 2.1963 1.4518 1.2781 1.8439 1.4653 1.6941 1.1578 1.3250 1.5345 1.1789 1.2939 1.4111 1.2657 1.8179 1.6858 2.3044 3.1264 1.1510 1.1741 1.1582 1.2914 3.4932 2.8794 6.1339 3.3340 1.4029 1.0828 1.0667 1.0876 1.0955 1.0509 1.0632 1.0851 1.0913 1.0937 1.0965 1.1174 1.1154 1.0636 1.0741 1.0447 1.1040 0.0014 0.0031 0.0098 0.0104 0.0279 0.0539 0.0903 0.0959 0.1515 0.1874 0.0881 0.2991 0.0914 0.2234 0.2818 0.2741 0.3850 0.6415 0.7222 0.8914 0.3755 0.5566 0.5269 0.6683 0.4928 0.4923 0.6272 0.7558 0.5657 0.6340 1.1875 0.7708 1.3762 1.3430 0.7135 1.4001 2.6708 1.3321 0.7635 1.7481 1.3484 0.9246 1.4976 1.0390 0.9203 1.4579 1.1693 1.3595 0.9469 1.1182 1.3793 1.0978 1.2672 1.4188 1.3014 1.8878 1.8805 2.6356 3.6069 1.3789 1.4222 1.4515 1.6375 4.4614 3.7581 9.1942 5.2117 2.2240 5.3793 5.4776 5.8821 6.0425 5.9485 6.0563 6.1885 6.2678 6.3736 6.4070 6.7499 6.8106 6.7828 7.4435 7.8358 8.9511 1.5128 0.4410 2.7481 0.6723 4.3066 2.4029 3.4544 8.9865 2.0708 8.4421 281.0477 13.0530 12.9255 0.7309 4.0025 2.3225 2.9313 0.7830 1.8329 5.1911 21.1167 20.3272 33.2653 105.8321 55.9658 3.8203 65.5291 4.2205 18.9248 0.3858 11.9744 42.9829 7.5070 9.0877 0.6529 1.9444 10.2071 24.5970 37.5188 38.3926 1.9217 5.9581 21.4003 0.6886 2.4835 38.0067 9.9552 12.0272 5.5110 50.6386 1.5589 13.8250 5.5883 30.0159 11.2693 20.8812 45.2886 37.4382 19.5671 25.2392 5.3784 15.0460 8.7563 70.1114 24.2124 23.9867 56.5719 276.4290 60.2177 51.8180 67.3736 16.3816 19.0487 9.1389 2.4862 34.7176 21.1505 16.8160 0.2273 31.5597 154.5805 0.2781 56.0321 18.4731 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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