Gaussian 09 GINC-KIMIK2020 CBGUSER 000273910 EM64L-G09RevD.01 12-Mar-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 262.19809999999984 0 1 AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3870.inp" -scrdir="/scratch/" chk=000273910.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 000273910 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 12 21 13 6 7 5 6 9 8 13 11 8 10 22 12 23 15 16 14 24 14 17 25 18 26 19 27 28 29 30 20 31 20 32 33 34 35 36 1.3755 1.4482 1.2068 1.389 1.332 1.436 1.427 1.418 1.3694 1.508 1.4349 1.4435 1.484 1.0899 1.3861 1.0883 1.4034 1.4042 1.3708 1.0935 1.4286 1.4989 1.0868 1.3976 1.0906 1.3968 1.0894 1.0993 1.0998 1.1002 1.3983 1.0889 1.3992 1.0889 1.0886 1.0989 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 6 5 5 6 4 4 8 3 3 4 3 3 8 5 5 7 4 4 12 7 7 15 6 6 14 1 1 9 2 2 5 11 11 12 10 10 18 10 10 19 13 13 13 28 28 29 15 15 20 16 16 20 18 18 19 1 1 1 34 34 35 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 6 9 9 8 13 13 4 11 11 8 10 10 7 22 22 12 23 23 15 16 16 14 24 24 9 14 14 5 17 17 12 25 25 18 26 26 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 118.3269 118.6399 116.8855 123.7546 119.3599 120.2088 119.8559 119.9352 122.6031 117.613 119.7833 122.4303 118.1491 119.4193 119.2138 121.8539 118.9318 119.1013 121.0112 119.8744 120.1561 119.8547 119.989 120.4033 118.0161 121.5803 113.3585 124.3997 122.2409 122.0513 123.4523 114.4883 119.1087 120.6101 120.2807 119.8361 119.7883 120.3727 119.8107 120.2107 119.9737 111.3685 112.0299 111.4316 106.6658 107.3732 107.7095 120.1757 119.8017 120.022 120.1993 119.8234 119.977 119.9845 120.0324 119.9826 101.5341 110.426 110.4459 110.9095 110.8213 112.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 21 21 12 12 12 7 7 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 13 13 4 4 8 8 3 3 4 4 3 3 10 10 3 3 8 8 4 4 23 23 7 7 16 16 7 7 15 15 6 6 24 24 1 1 9 9 2 2 2 5 5 5 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 32 1 1 1 1 1 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 12 12 21 21 21 6 6 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 14 34 35 36 4 11 8 10 8 13 8 13 3 11 3 11 12 23 12 23 7 22 7 22 2 17 2 17 14 24 14 24 5 22 5 22 15 16 15 16 1 14 1 14 18 26 18 26 19 27 19 27 12 25 12 25 11 25 11 25 28 29 30 28 29 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 177.7984 -2.5342 -178.9494 63.3607 -61.3523 -0.5255 179.1924 1.1147 -179.3189 1.3986 -178.4874 -178.4879 1.6261 -0.7137 179.5743 179.178 -0.534 -179.5627 1.7619 0.5534 -178.1219 -0.8812 179.3742 179.0046 -0.74 -100.9085 80.0884 79.2052 -99.7978 -179.5986 0.2305 0.1276 179.9568 -0.4228 179.3293 -179.9838 -0.2317 -47.3355 132.5341 132.2443 -47.8861 179.4978 -0.1777 -1.8114 178.513 -179.3576 1.2699 0.7729 -178.5996 179.5087 -1.2944 -0.6215 178.5754 0.2505 179.9944 -179.5725 0.1715 -179.8699 0.3853 -0.2309 -179.9757 -113.1743 127.4501 6.6958 65.813 -53.5626 -174.3169 -0.3484 179.9096 179.0204 -0.7216 0.0449 179.8437 -179.154 0.6449 -0.2277 -179.9634 179.5137 -0.222 0.3802 -179.884 -179.4183 0.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10498 LenP2D= 33712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00160 0.00972 0.01065 0.01582 0.01670 0.01819 0.01843 0.01850 0.01905 0.01941 0.02005 0.02010 0.02029 0.02036 0.02070 0.02075 0.02096 0.02104 0.02108 0.02110 0.02112 0.02118 0.02181 0.02217 0.02284 0.02829 0.03118 0.03930 0.06691 0.07515 0.09933 0.10626 0.15133 0.15476 0.15841 0.15939 0.15998 0.16001 0.16003 0.16013 0.16027 0.16041 0.16053 0.16251 0.16292 0.16649 0.17123 0.21749 0.21998 0.22026 0.22621 0.23507 0.23581 0.23814 0.24749 0.25022 0.25088 0.25207 0.25707 0.26744 0.28679 0.31698 0.32258 0.32715 0.33316 0.33558 0.33818 0.34105 0.34358 0.34401 0.34416 0.34683 0.34754 0.34884 0.34943 0.34960 0.35005 0.35113 0.35300 0.36281 0.37054 0.37757 0.38945 0.39619 0.39851 0.41439 0.41692 0.42090 0.43844 0.45310 0.45757 0.45912 0.46057 0.46554 0.47140 0.48953 0.50733 0.51715 0.52873 0.57806 0.89075 RFO step: Lambda=-1.81359476D-08. 1 2 0.00035713 0.00000006 0.00000004 0.00000002 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 R32 R33 R34 R35 R36 R37 R38 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D79 D80 D81 D82 D83 2.64706 2.77188 2.39326 2.60754 2.56522 2.74080 2.75524 2.69074 2.64825 2.86169 2.70456 2.71120 2.81930 2.06483 2.65249 2.06101 2.68857 2.68788 2.63402 2.06727 2.70715 2.88289 2.06668 2.66195 2.06714 2.66687 2.06903 2.08336 2.08220 2.09247 2.67546 2.07089 2.67152 2.07052 2.07067 2.07787 2.09175 2.09162 2.06291 2.07835 2.02454 2.19289 2.06520 2.06875 2.20107 2.01296 2.16098 2.04238 2.07972 2.10635 2.04762 2.12911 2.12591 2.04612 2.11082 2.11126 2.12650 2.04517 2.08386 2.13186 2.06745 2.12059 2.04345 2.11905 2.01286 2.16077 2.10954 2.08206 2.08525 2.11379 2.07932 2.09266 2.11113 2.10848 2.05817 2.11653 2.10641 2.10661 2.07005 1.88483 1.97305 1.92274 1.92261 1.86639 1.89141 2.09930 2.09022 2.09367 2.10025 2.08788 2.09505 2.08446 2.10033 2.09839 1.83089 1.94370 1.94363 1.91339 1.91356 1.91682 3.12997 -0.00669 -3.13837 1.07635 -1.06972 -0.02067 3.10449 0.03674 -3.12055 0.05302 -3.05644 -3.05187 0.12185 -0.02472 3.13364 3.08299 -0.04184 3.13754 0.02062 0.03342 -3.08350 -0.03992 3.12935 3.07296 -0.04096 -2.68720 0.52418 0.48562 -2.58618 -3.10400 0.02336 0.02195 -3.13387 -0.00657 3.10634 -3.13171 -0.01881 -0.13541 2.99904 2.99027 -0.15847 -3.14122 -0.00440 -0.02319 3.11363 3.14109 0.00171 0.00638 -3.13299 -3.13909 -0.01342 -0.00459 3.12108 0.00735 3.13588 -3.11940 0.00914 3.11977 -0.00862 -0.01662 3.13817 -0.52466 -2.65632 1.50794 2.54703 0.41536 -1.70357 -0.00305 3.13793 3.13625 -0.00595 -0.00055 3.13726 -3.12655 0.01126 -0.00219 -3.14119 3.14001 0.00101 0.00398 -3.14021 -3.13381 0.00519 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 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-0.00015 -0.00010 0.00034 0.00029 0.00042 0.00037 0.00001 -0.00010 0.00027 0.00016 0.00004 -0.00001 0.00002 -0.00003 0.00048 0.00046 0.00049 0.00048 -0.00003 0.00006 -0.00012 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00008 0.00001 0.00007 -0.00007 -0.00009 0.00004 0.00003 0.00001 0.00002 -0.00009 -0.00008 -0.00043 -0.00045 -0.00046 -0.00038 -0.00040 -0.00041 0.00001 0.00003 0.00003 0.00005 0.00000 0.00003 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00004 2.64703 2.77188 2.39331 2.60753 2.56520 2.74085 2.75519 2.69076 2.64822 2.86160 2.70458 2.71123 2.81933 2.06483 2.65249 2.06101 2.68856 2.68789 2.63402 2.06726 2.70714 2.88290 2.06668 2.66196 2.06714 2.66687 2.06901 2.08336 2.08219 2.09248 2.67544 2.07090 2.67153 2.07052 2.07067 2.07787 2.09174 2.09161 2.06289 2.07838 2.02454 2.19285 2.06523 2.06874 2.20100 2.01303 2.16097 2.04239 2.07971 2.10631 2.04760 2.12917 2.12593 2.04610 2.11082 2.11123 2.12648 2.04523 2.08384 2.13191 2.06742 2.12057 2.04351 2.11901 2.01291 2.16072 2.10954 2.08209 2.08520 2.11381 2.07934 2.09266 2.11111 2.10850 2.05816 2.11652 2.10642 2.10666 2.06999 1.88477 1.97320 1.92267 1.92258 1.86642 1.89138 2.09930 2.09019 2.09369 2.10027 2.08788 2.09503 2.08444 2.10035 2.09839 1.83090 1.94369 1.94363 1.91339 1.91356 1.91683 3.13006 -0.00669 -3.13842 1.07630 -1.06978 -0.02078 3.10466 0.03679 -3.12048 0.05305 -3.05634 -3.05175 0.12205 -0.02465 3.13342 3.08297 -0.04214 3.13759 0.02076 0.03357 -3.08327 -0.03999 3.12932 3.07281 -0.04106 -2.68686 0.52447 0.48604 -2.58581 -3.10399 0.02326 0.02223 -3.13371 -0.00653 3.10633 -3.13170 -0.01884 -0.13493 2.99949 2.99076 -0.15800 -3.14125 -0.00434 -0.02331 3.11360 3.14106 0.00166 0.00637 -3.13303 -3.13906 -0.01334 -0.00457 3.12115 0.00728 3.13580 -3.11936 0.00917 3.11978 -0.00860 -0.01672 3.13809 -0.52509 -2.65677 1.50748 2.54665 0.41496 -1.70398 -0.00304 3.13797 3.13628 -0.00590 -0.00055 3.13729 -3.12660 0.01124 -0.00219 -3.14119 3.13999 0.00099 0.00398 -3.14021 -3.13385 0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001488 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.449288e-08 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 12 21 13 6 7 5 6 9 8 13 11 8 10 22 12 23 15 16 14 24 14 17 25 18 26 19 27 28 29 30 20 31 20 32 33 34 35 36 1.4008 1.4668 1.2665 1.3799 1.3575 1.4504 1.458 1.4239 1.4014 1.5143 1.4312 1.4347 1.4919 1.0927 1.4036 1.0906 1.4227 1.4224 1.3939 1.094 1.4326 1.5256 1.0936 1.4086 1.0939 1.4112 1.0949 1.1025 1.1019 1.1073 1.4158 1.0959 1.4137 1.0957 1.0958 1.0996 1.1069 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 6 5 5 6 4 4 8 3 3 4 3 3 8 5 5 7 4 4 12 7 7 15 6 6 14 1 1 9 2 2 5 11 11 12 10 10 18 10 10 19 13 13 13 28 28 29 15 15 20 16 16 20 18 18 19 1 1 1 34 34 35 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 6 9 9 8 13 13 4 11 11 8 10 10 7 22 22 12 23 23 15 16 16 14 24 24 9 14 14 5 17 17 12 25 25 18 26 26 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 118.196 119.0806 115.9978 125.6431 118.327 118.5306 126.1121 115.3341 123.8148 117.0196 119.1591 120.6848 117.3201 121.9888 121.8058 117.234 120.9409 120.9665 121.8394 117.1798 119.3964 122.1463 118.4561 121.501 117.0811 121.4127 115.3286 123.803 120.8677 119.2935 119.4758 121.111 119.1361 119.9006 120.959 120.8071 117.9245 121.2683 120.6884 120.7001 118.6054 107.9926 113.0476 110.1648 110.1572 106.9364 108.37 120.2809 119.7606 119.9585 120.3357 119.6266 120.0374 119.4308 120.3399 120.2291 104.9023 111.3656 111.3621 109.6293 109.6389 109.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 21 21 12 12 12 7 7 6 6 6 6 9 9 5 5 9 9 5 5 6 6 4 4 13 13 4 4 8 8 3 3 4 4 3 3 10 10 3 3 8 8 4 4 23 23 7 7 16 16 7 7 15 15 6 6 24 24 1 1 9 9 2 2 2 5 5 5 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 1 1 1 1 1 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 12 12 21 21 21 6 6 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 14 34 35 36 4 11 8 10 8 13 8 13 3 11 3 11 12 23 12 23 7 22 7 22 2 17 2 17 14 24 14 24 5 22 5 22 15 16 15 16 1 14 1 14 18 26 18 26 19 27 19 27 12 25 12 25 11 25 11 25 28 29 30 28 29 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 179.334 -0.3833 -179.8151 61.67 -61.2906 -1.1844 177.874 2.105 -178.7944 3.0381 -175.1212 -174.859 6.9816 -1.4163 179.5443 176.6424 -2.397 179.7679 1.1815 1.9151 -176.6713 -2.2872 179.2984 176.0677 -2.3468 -153.965 30.0334 27.8241 -148.1775 -177.8462 1.3386 1.2579 -179.5573 -0.3762 177.9801 -179.434 -1.0777 -7.7581 171.8321 171.3299 -9.0799 -179.9785 -0.2522 -1.3285 178.3978 179.9711 0.098 0.3658 -179.5073 -179.8567 -0.7691 -0.2627 178.8248 0.4213 179.673 -178.7283 0.5235 178.7499 -0.4937 -0.9524 179.804 -30.0605 -152.196 86.3984 145.9339 23.7984 -97.6072 -0.1747 179.7903 179.6941 -0.3409 -0.0315 179.7516 -179.1379 0.6453 -0.1257 -179.977 179.9093 0.058 0.2281 -179.9205 -179.5542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.595524 0.000000 5.552726 5.087876 0.000000 3.623385 3.358279 2.470166 0.000000 4.824607 2.379497 2.827029 1.436017 0.000000 4.163889 4.618293 1.388991 1.427030 2.439657 0.000000 6.312546 4.503768 1.331983 2.796538 2.426568 2.340299 0.000000 6.033900 3.165228 2.433102 2.432301 1.369354 2.771930 1.443480 0.000000 2.307659 3.642746 3.745533 1.417965 2.517055 2.455857 4.212175 3.750266 0.000000 7.771154 5.600531 2.416930 4.280529 3.776140 3.696832 1.484016 2.527919 5.695897 0.000000 3.700380 5.776012 2.415776 2.475833 3.763124 1.434942 3.633924 4.206708 2.835053 4.830739 0.000000 1.375516 4.991073 4.180017 2.417397 3.759859 2.791992 4.987377 4.848069 1.386126 6.429379 2.413577 0.000000 5.095967 1.206810 4.334798 2.548000 1.508005 3.831328 3.817848 2.492017 2.977607 5.019398 5.022849 4.362875 0.000000 2.480607 5.934230 3.675514 2.838069 4.271708 2.434965 4.773130 5.052823 2.464782 6.080683 1.370788 1.428621 5.239197 0.000000 8.438261 6.829991 2.976204 5.135698 4.826416 4.318250 2.502822 3.674685 6.511296 1.403351 5.212470 7.077872 6.114217 6.530705 0.000000 8.662495 5.707577 3.563767 5.121629 4.377932 4.739282 2.499766 3.061764 6.513227 1.404211 5.925866 7.360679 5.391771 7.124269 2.431286 0.000000 5.302751 2.386874 5.128690 3.303959 2.528725 4.562628 4.671443 3.424984 3.464235 5.827628 5.633396 4.751321 1.498855 5.716362 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8.793553 4.204817 4.126070 5.114613 4.037940 5.073465 2.793797 2.700376 6.471338 2.193637 6.414283 7.533621 4.605056 7.518948 3.446335 1.094882 6.044275 3.916753 2.161005 3.431881 9.982242 2.046890 6.870487 6.682393 8.512185 4.341252 0.000000 5.924088 2.551548 6.216319 4.244768 3.470979 5.597897 5.739758 4.423169 4.247477 6.893718 6.618641 5.524926 2.140518 6.604746 8.132555 7.044577 1.102468 9.288893 8.355859 9.394986 7.355888 4.373619 3.582406 7.608682 7.595268 8.284150 6.324860 0.000000 4.406636 3.298195 5.144505 2.996536 2.794221 4.293860 5.032128 3.992424 2.796836 6.366484 5.105698 3.940196 2.203991 4.979732 7.415713 6.875924 1.101850 8.695359 8.242610 9.068126 5.790557 4.376939 2.317195 6.111463 5.927437 7.343447 6.398551 1.807405 0.000000 4.523395 2.924908 5.895503 3.543226 3.217574 4.999907 5.695566 4.493773 3.102822 7.036604 5.816066 4.306199 2.172107 5.554803 8.205353 7.400853 1.107287 9.474807 8.789906 9.741695 5.970888 4.749365 2.183908 6.883112 6.492329 8.207387 6.768251 1.775599 1.791415 0.000000 10.376476 8.606594 4.858189 7.302413 7.161015 6.205900 4.687912 5.973337 8.619468 3.451435 6.749040 8.982412 8.428488 8.140802 2.172031 3.918066 9.661770 1.095870 3.437855 2.180589 11.033047 6.219713 9.505175 6.189238 8.692769 2.520444 5.012612 10.235804 9.531808 10.373420 0.000000 11.063684 6.601933 5.867350 7.399493 6.454699 7.068598 4.721306 5.070657 8.799315 3.450984 8.258809 9.742642 7.069589 9.509636 3.916430 2.172763 8.480544 3.438525 1.095673 2.179398 12.156610 4.503670 9.287680 8.263691 10.410832 5.010043 2.477129 8.687526 8.786415 9.237050 4.346659 0.000000 11.753415 8.488714 6.161659 8.288254 7.710755 7.528603 5.438537 6.335096 9.699293 3.946946 8.413674 10.361993 8.672878 9.785671 3.443108 3.443646 10.036072 2.184584 2.181520 1.095753 12.627082 6.141496 10.406727 8.091218 10.508723 4.358264 4.333121 10.403782 10.127910 10.801052 2.516537 2.513834 0.000000 2.046987 8.484467 7.478830 5.730771 6.972201 6.122796 8.389458 8.174373 4.415909 9.814593 5.350060 3.330437 7.347583 3.963777 10.255475 10.899798 6.729487 11.645675 12.218625 12.566170 1.099562 9.094443 4.437117 6.064271 3.675837 9.589039 10.822627 7.647308 6.187174 6.203300 12.097705 13.062140 13.634775 0.000000 2.135376 8.408809 6.492447 5.161984 6.531331 5.213615 7.550721 7.572748 4.096396 8.898086 4.221057 2.790978 7.190893 2.882225 9.159646 10.101531 6.728759 10.522008 11.353041 11.550395 1.106906 8.574089 4.496554 4.777659 2.375382 8.391889 10.174261 7.687775 6.002461 6.483796 10.876021 12.271287 12.593110 1.803334 0.000000 2.135279 8.317748 6.454821 5.153263 6.518985 5.193297 7.501061 7.534780 4.088072 8.833723 4.207465 2.788237 7.212692 2.881973 9.125547 9.999353 6.965403 10.475443 11.246141 11.469075 1.106837 8.535366 4.477137 4.758434 2.386159 8.394748 10.048478 8.003293 6.484352 6.545539 10.850412 12.142874 12.507474 1.803384 1.811455 0.000000 0.5492441 0.1662641 0.1289379 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10444 LenP2D= 33493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.611065235369 -898.668529069552 -0.057463834184 -898.823957110511 -0.155428040959 -897.871146686448 0.952810424064 -898.801830963745 -0.930684277297 -898.904089991166 -0.102259027421 -898.912153712551 -0.008063721385 -898.913628790803 -0.001475078252 -898.913697786618 -0.000068995815 -898.913709999207 -0.000012212588 -898.913829997563 -0.000119998357 -898.913829776050 0.000000221513 -898.913830302486 -0.000000526436 -898.913830339242 -0.000000036757 -898.913830368615 -0.000000029373 -898.913830369950 -0.000000001335 -898.913830370019 -0.000000000069 -898.913830370024 -0.000000000005 -898.913830370 18 8.954542372155e+02 -5.096927498002e+03 1.800872009655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53406292e-01 -5.70228304e-01 -1.05533220e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009075208 0.005352025 0.001042900 0.004508220 0.034092722 0.071475864 0.008550773 -0.013279550 -0.004593511 0.002878510 0.005158169 0.000191343 0.014220110 0.004206272 0.002128501 -0.009311542 -0.015728882 -0.003484023 -0.006648488 0.011484684 0.002034222 -0.016064817 -0.008489414 0.002447555 -0.013524443 0.004441384 0.000690379 0.012440021 0.000947503 0.000355838 -0.021490431 0.001705167 0.000251829 0.000510932 0.001792460 -0.000270561 -0.005562389 -0.031344348 -0.059116283 0.016696193 0.002065049 0.000555389 0.002856928 -0.005811955 -0.005427740 0.001011082 0.005880599 0.002968107 0.009875200 0.012989426 -0.011347002 -0.002629624 -0.005796826 -0.007796109 -0.006046970 0.004278283 0.007901104 -0.011017514 -0.000724646 0.000564869 0.008243770 0.011360709 0.001884694 -0.001207037 0.002764264 -0.000258720 0.003999515 0.001770637 0.000640818 -0.001447539 0.000614924 0.000147658 0.002377763 -0.004069882 -0.000619616 0.002794400 -0.000508139 -0.001268084 0.002442465 0.002146044 0.003149538 -0.005053879 -0.001725953 -0.002133525 0.000268847 -0.004463305 -0.001770075 0.000362099 0.001780045 0.002946002 -0.002225791 -0.002293068 -0.003577713 -0.002725234 0.001606819 0.003533758 -0.004973403 -0.000519120 -0.000018466 0.004347995 -0.006981077 -0.000990487 0.001471728 -0.006725759 -0.006150573 0.000997343 -0.007975259 0.003912119 0.071475864 0.011754996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.931292021081 -898.931318828556 -0.000026807474 -898.931318803300 0.000000025255 -898.931318908548 -0.000000105248 -898.931318961548 -0.000000052999 -898.931318965827 -0.000000004280 -898.931318965857 -0.000000000030 -898.931318965895 -0.000000000038 -898.931318965910 -0.000000000015 -898.931318966 9 8.944733792633e+02 -5.063364512676e+03 1.784694648512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808190 -18.759672 -14.003093 -9.999618 -9.982693 -9.963997 -9.953086 -9.949740 -9.939886 -9.937537 -9.926347 -9.921731 -9.920898 -9.917452 -9.915797 -9.907637 -9.907524 -9.906748 -9.905228 -9.904655 -9.899939 -0.983902 -0.955255 -0.875197 -0.789440 -0.773710 -0.751013 -0.712379 -0.695370 -0.680013 -0.673599 -0.673445 -0.644002 -0.603220 -0.579765 -0.570399 -0.541457 -0.538357 -0.506492 -0.492864 -0.480180 -0.461957 -0.446695 -0.442677 -0.426788 -0.420844 -0.409007 -0.408458 -0.399898 -0.396198 -0.385814 -0.381802 -0.379660 -0.377947 -0.370121 -0.368786 -0.356210 -0.345575 -0.340759 -0.330430 -0.323219 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85936 0.94525 0.90151 0.98885 1.14084 1.29980 0.19381 0.32932 0.47174 1.13255 0.85914 0.97669 0.87666 1.13944 1.22211 0.99899 0.34766 0.34780 0.31626 1.15973 0.83025 0.88338 0.77367 0.95804 1.12254 0.84511 -0.04211 0.23569 0.27563 1.17434 0.81374 0.75006 0.47517 0.92201 0.90579 0.77855 -0.20198 -0.13678 0.19293 1.17437 0.81377 0.75097 0.47941 0.92570 0.89343 0.77550 -0.11884 -0.13963 0.22053 1.17435 0.81379 0.76100 0.41654 0.87036 0.92057 0.79778 0.10972 0.05953 0.21060 1.17438 0.81379 0.76572 0.41874 0.91672 0.88297 0.77222 -0.08050 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3880 -2.6750 -1.7365 4.6530 -90.5885 -118.4037 -127.9501 -8.2124 -3.7415 -1.5024 21.7256 -6.0896 -15.6360 -8.2124 -3.7415 -1.5024 57.2575 -67.8263 23.7711 44.6458 -62.7551 1.9850 18.5649 -6.6776 -27.9263 -2.8895 -6668.2738 -2478.1565 -284.3489 -341.2285 31.4774 -3.5926 -262.8823 160.4674 -202.8341 -1454.5347 -1465.4611 -476.7244 50.0509 47.5884 -18.9126 0 -898.931319 4.286E-9 1.205E-5 16.1524551,-4.5274653,-11.6249898,-6.1056979,-2.7816964,-1.1169872 C01 [X(C18H15N1O2)] 1.3329613 -1.0524162 -0.6832105 @ -0.000013254 -0.000008309 -0.000002281 -0.000009456 0.000017669 0.000017136 0.000010845 0.000013497 0.000001485 0.000004399 -0.000031322 -0.000018627 -0.000056219 0.000038872 0.000006603 -0.000002447 0.000013767 0.000030529 -0.000010559 -0.000007786 -0.000013404 0.000046949 0.000000961 0.000005951 0.000014704 0.000005702 0.000000153 0.000004739 -0.000005148 0.000001577 -0.000008518 0.000001209 -0.000017433 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AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273910 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5028.inp" -scrdir="/scratch/" chk=000273910-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 000273910 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000082 0.000028 0.043002 0.010507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.2651936936 240 564 240 73 73 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 36 36 36 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 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.535438 0.000000 5.615626 5.060101 0.000000 3.697094 3.721749 2.503800 0.000000 4.926348 2.402893 2.866135 1.450369 0.000000 4.237679 4.852443 1.379852 1.458013 2.466421 0.000000 6.419607 4.223912 1.357454 2.851246 2.478228 2.359548 0.000000 6.134073 2.796893 2.426682 2.451342 1.401395 2.760775 1.434705 0.000000 2.369521 4.353206 3.764724 1.423877 2.556925 2.474550 4.268281 3.793682 0.000000 7.873830 5.161230 2.434635 4.342871 3.849229 3.710365 1.491909 2.559685 5.757931 0.000000 3.745098 6.152419 2.397212 2.491493 3.782865 1.431192 3.645690 4.191521 2.831462 4.828055 0.000000 1.400764 5.750343 4.216501 2.460557 3.823976 2.839359 5.062038 4.905913 1.403639 6.499411 2.437110 0.000000 5.376131 1.266459 4.371249 2.643050 1.514340 3.911648 3.815849 2.464403 3.176612 5.017946 5.125323 4.577370 0.000000 2.499432 6.538011 3.688769 2.871280 4.318184 2.464929 4.820717 5.077736 2.466930 6.114511 1.393863 1.432561 5.406460 0.000000 8.429107 6.537971 2.818331 5.177306 4.991007 4.196712 2.516681 3.834530 6.531699 1.422729 4.984431 7.028731 6.284227 6.364628 0.000000 8.906272 5.058374 3.745290 5.253253 4.414778 4.903721 2.550904 3.014886 6.664233 1.422364 6.130418 7.576090 5.256503 7.354460 2.444533 0.000000 4.920926 2.415081 5.369778 3.224620 2.647250 4.625717 5.051928 3.813758 3.154130 6.334393 5.591355 4.454172 1.525561 5.539659 7.516507 6.664649 0.000000 9.833736 7.578677 4.225347 6.562573 6.270544 5.603927 3.817413 5.016655 7.929899 2.461960 6.345473 8.433471 7.471884 7.734108 1.408644 2.822202 8.752248 0.000000 10.247509 6.349070 4.893712 6.624578 5.824596 6.152690 3.841511 4.423979 8.041393 2.462453 7.281416 8.896520 6.633432 8.568483 2.820780 1.411248 8.035286 2.443358 0.000000 10.671274 7.505285 5.093666 7.192744 6.628762 6.452917 4.342809 5.261946 8.604536 2.851193 7.381084 9.282402 7.629324 8.742171 2.449489 2.450609 8.987782 1.415791 1.413705 0.000000 1.466818 7.976843 6.479977 4.919329 6.249204 5.147080 7.459402 7.365810 3.717552 8.853327 4.285276 2.460754 6.813324 2.892635 9.227933 9.989730 6.368863 10.609474 11.279947 11.567611 0.000000 7.047988 2.418922 3.414644 3.431179 2.135250 3.853344 2.205517 1.092661 4.680731 2.806176 5.284054 5.886186 2.580588 6.148952 4.208281 2.711555 4.008106 5.180683 4.062236 5.129510 8.337086 0.000000 2.518662 4.054353 4.689204 2.203497 2.855648 3.481626 4.984160 4.232772 1.090641 6.466686 3.920292 2.135007 2.919177 3.433834 7.374580 7.215974 2.517707 8.751551 8.620509 9.312327 3.983180 4.946655 0.000000 4.663361 7.009526 2.568914 3.466643 4.626729 2.161150 3.924340 4.775051 3.924865 4.840032 1.093951 3.443393 6.049258 2.174638 4.679313 6.225369 6.607909 5.947683 7.228047 7.118057 4.968989 5.845776 5.013902 0.000000 2.783671 7.621557 4.554894 3.964908 5.411500 3.452662 5.774114 6.136520 3.458876 6.985353 2.158401 2.204581 6.483350 1.093638 7.076837 8.278453 6.537204 8.399668 9.435439 9.496905 2.581709 7.215863 4.331572 2.509260 0.000000 7.862077 6.903928 2.428558 4.921534 5.045137 3.723846 2.688048 4.112605 6.173812 2.162958 4.246016 6.469893 6.459362 5.639221 1.093882 3.426594 7.569775 2.186423 3.914451 3.448635 8.530602 4.719472 7.112727 3.779672 6.248103 0.000000 8.793553 4.204817 4.126070 5.114613 4.037940 5.073465 2.793797 2.700376 6.471338 2.193638 6.414283 7.533621 4.605056 7.518948 3.446335 1.094882 6.044275 3.916753 2.161006 3.431882 9.982242 2.046890 6.870486 6.682394 8.512185 4.341253 0.000000 5.924089 2.551547 6.216319 4.244768 3.470980 5.597897 5.739758 4.423169 4.247477 6.893718 6.618640 5.524926 2.140518 6.604745 8.132555 7.044576 1.102468 9.288893 8.355859 9.394986 7.355888 4.373619 3.582406 7.608682 7.595268 8.284150 6.324860 0.000000 4.406637 3.298195 5.144505 2.996535 2.794221 4.293860 5.032128 3.992425 2.796835 6.366485 5.105698 3.940196 2.203991 4.979731 7.415713 6.875924 1.101851 8.695358 8.242610 9.068126 5.790557 4.376939 2.317195 6.111463 5.927436 7.343446 6.398551 1.807405 0.000000 4.523395 2.924908 5.895503 3.543226 3.217574 4.999908 5.695566 4.493774 3.102822 7.036605 5.816066 4.306199 2.172108 5.554802 8.205354 7.400853 1.107287 9.474807 8.789906 9.741695 5.970888 4.749365 2.183908 6.883112 6.492329 8.207388 6.768251 1.775599 1.791416 0.000000 10.376475 8.606594 4.858189 7.302413 7.161015 6.205899 4.687912 5.973337 8.619468 3.451435 6.749041 8.982412 8.428487 8.140802 2.172030 3.918066 9.661770 1.095870 3.437855 2.180589 11.033046 6.219713 9.505175 6.189238 8.692768 2.520444 5.012613 10.235804 9.531808 10.373421 0.000000 11.063684 6.601933 5.867350 7.399493 6.454699 7.068598 4.721306 5.070656 8.799315 3.450984 8.258809 9.742641 7.069588 9.509636 3.916430 2.172763 8.480543 3.438525 1.095674 2.179398 12.156610 4.503669 9.287680 8.263691 10.410832 5.010044 2.477129 8.687525 8.786415 9.237050 4.346660 0.000000 11.753415 8.488714 6.161659 8.288254 7.710755 7.528602 5.438537 6.335096 9.699293 3.946945 8.413675 10.361993 8.672878 9.785671 3.443108 3.443647 10.036072 2.184584 2.181520 1.095753 12.627082 6.141496 10.406727 8.091219 10.508723 4.358265 4.333121 10.403782 10.127910 10.801053 2.516537 2.513835 0.000000 2.046987 8.484467 7.478830 5.730771 6.972201 6.122797 8.389458 8.174373 4.415908 9.814593 5.350059 3.330437 7.347583 3.963777 10.255475 10.899798 6.729487 11.645675 12.218625 12.566171 1.099562 9.094443 4.437117 6.064270 3.675837 9.589039 10.822627 7.647308 6.187174 6.203300 12.097705 13.062140 13.634775 0.000000 2.135376 8.408808 6.492447 5.161984 6.531330 5.213615 7.550721 7.572749 4.096395 8.898086 4.221056 2.790978 7.190893 2.882225 9.159646 10.101531 6.728759 10.522008 11.353040 11.550395 1.106906 8.574088 4.496555 4.777658 2.375382 8.391888 10.174261 7.687775 6.002461 6.483796 10.876020 12.271287 12.593110 1.803334 0.000000 2.135279 8.317747 6.454820 5.153263 6.518984 5.193297 7.501061 7.534780 4.088071 8.833723 4.207464 2.788236 7.212691 2.881973 9.125546 9.999352 6.965403 10.475442 11.246141 11.469075 1.106837 8.535366 4.477136 4.758434 2.386159 8.394748 10.048477 8.003293 6.484351 6.545538 10.850411 12.142873 12.507474 1.803384 1.811456 0.000000 C18H15NO2 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 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:17,21,20,18,19,15,16,14,11,9,8,13,10,12,5,4,6,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.1/rA:36OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s5s7;s4;s7;s6;s1s9;s2s5;s11s12;s10;s10;s13;s15;s16;s18s19;s1;s8;s9;s11;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5492441 0.1662641 0.1289379 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= 12246 NPrTT= 63321 LenC2= 10444 LenP2D= 33493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.640661619873 -898.736049822721 -0.095388202848 -898.801901727869 -0.065851905149 -896.570915933827 2.230985794043 -898.676957101327 -2.106041167500 -898.900050434587 -0.223093333260 -898.920244270138 -0.020193835551 -898.930716176034 -0.010471905896 -898.931205385376 -0.000489209342 -898.931261436806 -0.000056051430 -898.931263784264 -0.000002347459 -898.931327275980 -0.000063491716 -898.931327410814 -0.000000134833 -898.931327524484 -0.000000113670 -898.931327605981 -0.000000081498 -898.931327625791 -0.000000019810 -898.931327626876 -0.000000001085 -898.931327626909 -0.000000000032 -898.931327626917 -0.000000000009 -898.931327627 19 8.944733108820e+02 -5.063364414536e+03 1.784694582334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207083. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.27D+03 1.99D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.73D+02 2.76D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D+00 8.37D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.37D-04 1.93D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.72D-08 2.76D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 7.78D-12 4.19D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.53D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.547 17.253 235.039 -2.307 -8.204 92.915 757.901 72.589 523.155 -8.244 -37.284 149.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2921.300S 2018-03-12T20:58:29.000+01:00 -18.80819 -18.75967 -14.00309 -9.99961 -9.98270 -9.96399 -9.95309 -9.94974 -9.93989 -9.93754 -9.92635 -9.92174 -9.92090 -9.91745 -9.91580 -9.90764 -9.90752 -9.90675 -9.90523 -9.90466 -9.89994 -0.98390 -0.95525 -0.87520 -0.78944 -0.77371 -0.75101 -0.71238 -0.69537 -0.68001 -0.67360 -0.67344 -0.64400 -0.60322 -0.57977 -0.57040 -0.54146 -0.53836 -0.50650 -0.49286 -0.48018 -0.46196 -0.44670 -0.44268 -0.42679 -0.42084 -0.40901 -0.40846 -0.39990 -0.39620 -0.38581 -0.38180 -0.37966 -0.37795 -0.37012 -0.36879 -0.35621 -0.34558 -0.34076 -0.33043 -0.32322 -0.31754 -0.30600 -0.29825 -0.29412 -0.28408 -0.27792 -0.23882 -0.22570 -0.22365 -0.21326 -0.20693 -0.19477 -0.11389 -0.07137 -0.06307 -0.03642 -0.02605 -0.00098 0.03006 0.04237 0.07805 0.07952 0.09366 0.09752 0.10295 0.11675 0.12440 0.12891 0.13275 0.13641 0.13798 0.14058 0.14682 0.15176 0.15695 0.16827 0.17383 0.17649 0.18135 0.19206 0.19837 0.20645 0.21349 0.21749 0.21893 0.22175 0.22934 0.23688 0.24482 0.25759 0.26307 0.26672 0.27277 0.27415 0.27819 0.28046 0.28428 0.28922 0.29645 0.30514 0.30727 0.31642 0.31987 0.32905 0.33468 0.34108 0.34661 0.35095 0.35462 0.35824 0.36648 0.36900 0.37274 0.37658 0.38652 0.39178 0.39283 0.39992 0.40300 0.41101 0.41445 0.41874 0.42118 0.42992 0.43612 0.44553 0.45908 0.46300 0.47340 0.47786 0.48543 0.49310 0.49480 0.50720 0.52548 0.53921 0.54291 0.56533 0.57156 0.58086 0.58870 0.60813 0.61878 0.62166 0.64796 0.65545 0.65865 0.67807 0.68977 0.69371 0.71386 0.71948 0.73948 0.75396 0.76403 0.76911 0.78813 0.80701 0.83582 0.85109 0.85921 0.87924 0.89970 0.91230 0.93931 0.94437 0.95835 0.97903 1.00028 1.00220 1.01118 1.01559 1.03327 1.03726 1.04367 1.05649 1.06226 1.07963 1.09427 1.09884 1.13687 1.14875 1.15314 1.17001 1.20379 1.21136 1.21979 1.24316 1.28372 1.31329 1.32507 1.38770 1.43699 1.47974 1.49387 1.50304 1.64186 1.78191 22.25703 22.40955 22.48018 22.49984 22.52518 22.54667 22.55973 22.56140 22.61085 22.61531 22.62899 22.68277 22.68735 22.72461 22.72829 22.76715 22.77736 22.79513 31.56787 41.52844 41.54542 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 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.262823 -0.217360 -0.042047 0.325967 0.224876 -0.134071 0.030492 -0.394830 -0.484376 0.348410 -0.331687 0.295490 0.099835 -0.354531 -0.371174 -0.372903 -0.784293 -0.231106 -0.248565 -0.239542 -0.536200 0.261485 0.263680 0.265188 0.250028 0.277711 0.226260 0.262408 0.250688 0.241820 0.225985 0.227094 0.229194 0.249538 0.224091 0.225268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.262823 -0.217360 -0.042047 0.325967 0.224876 -0.134071 0.030492 -0.133345 -0.220696 0.348410 -0.066499 0.295490 0.099835 -0.104503 -0.093463 -0.146643 -0.029376 -0.005121 -0.021471 -0.010348 0.162697 0.00000 -1.36206732e+00 -1.14189035e+00 4.37793539e-01 3.97546928e+02 1.72531266e+01 2.35038879e+02 -2.30729661e+00 -8.20401233e+00 9.29153369e+01 -6.7772 -0.0006 0.0003 0.0009 1.3618 4.3106 17.4328 39.8802 45.8706 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1145 39.8660 45.8637 78.4919 88.6219 91.6985 137.4619 153.6582 188.8146 204.4679 223.7483 231.0652 247.2968 252.8772 293.7117 309.4716 372.0606 393.7072 401.3621 412.4606 434.1256 483.8425 487.7508 509.7998 547.6401 560.2477 581.1496 604.1354 616.3496 645.9821 666.4864 688.9832 697.2873 699.7177 774.3541 782.2419 788.8346 830.2916 832.7303 854.1511 874.1088 891.3545 924.5155 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1.0584 1.1784 2.3962 2.3259 1.6692 2.7149 4.0249 1.6838 3.9748 1.7408 1.8069 6.7724 6.2261 1.3450 2.3441 1.1027 1.9524 1.2052 1.0531 1.0838 2.7324 3.8813 6.4635 7.1197 6.3548 7.7313 6.0556 6.8173 1.0328 1.0388 1.1043 1.0929 1.1022 1.0847 1.0997 1.0884 1.0934 1.0872 1.0967 1.0979 1.0915 1.0961 1.0903 0.0006 0.0046 0.0054 0.0124 0.0223 0.0246 0.0507 0.0667 0.0680 0.0447 0.0351 0.1163 0.1149 0.0958 0.2763 0.2015 0.4468 0.5453 0.2688 0.4423 0.5107 0.4648 0.6105 0.8750 0.7879 0.7516 0.6672 0.9900 1.4396 1.4923 1.1432 0.8500 0.5952 1.1633 0.9221 1.5521 0.7273 0.7498 2.8576 0.5462 0.7833 3.0705 0.7832 0.7602 0.7433 1.6497 1.1542 1.0544 2.3900 2.1499 0.8018 1.1916 1.3932 1.5540 1.1682 0.9139 1.5606 1.1928 1.1019 0.8560 0.9861 2.0335 2.1059 1.5665 2.6713 4.0724 1.7392 4.2152 1.9298 2.0146 7.6339 7.2182 1.6300 2.8706 1.3692 2.4462 1.5154 1.3402 1.3850 3.5741 5.1496 8.9385 10.1440 9.4244 11.5875 9.2611 10.6671 5.3512 5.4583 6.0790 6.1059 6.3170 6.2430 6.3451 6.3029 6.3860 6.3753 6.4558 6.5039 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