Gaussian 09 GINC-KIMIK2024 CBGUSER 000249976 EM64L-G09RevD.01 2-Feb-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 222.1772999999999 0 1 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15511.inp" -scrdir="/scratch/" chk=000249976.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 000249976 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 16 14 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 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 5 34 6 14 15 4 5 8 6 9 7 19 20 21 12 13 10 22 11 23 11 24 25 16 26 17 27 28 29 30 31 32 33 18 35 18 36 37 1.4374 0.9783 1.5032 1.4928 1.494 1.406 1.5181 1.4045 1.5118 1.4055 1.5168 1.1217 1.1166 1.1122 1.4036 1.3992 1.3951 1.0907 1.3952 1.0887 1.3988 1.0881 1.0886 1.396 1.0921 1.3987 1.0899 1.1033 1.0993 1.1016 1.1025 1.0994 1.1021 1.4 1.0881 1.3976 1.0882 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 5 6 6 14 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 20 5 5 12 3 3 10 4 4 11 8 8 11 9 9 10 7 7 16 7 7 17 2 2 2 28 28 29 2 2 2 31 31 32 12 12 18 13 13 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 34 14 15 15 5 8 8 6 9 9 3 7 19 7 19 19 4 20 21 20 21 21 12 13 13 10 22 22 11 23 23 11 24 24 10 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 35 35 18 36 36 17 37 37 111.2163 111.0359 110.0138 110.3208 121.8789 119.4429 118.6708 122.0999 119.4171 118.4808 109.3488 111.7255 101.3321 111.9029 113.0657 109.0312 109.7969 108.3063 112.9989 109.0927 110.7377 105.7443 118.6456 121.4045 119.9299 120.7947 119.564 119.6346 120.6879 119.7731 119.539 119.7461 120.1039 120.1495 119.9084 120.0387 120.0527 119.9238 119.5405 120.5342 119.9372 119.8348 120.2164 109.0403 115.006 108.8305 108.1647 107.1886 108.3372 108.7854 115.1136 109.1544 108.2027 106.8111 108.4594 120.1436 119.9147 119.9416 120.1599 119.7989 120.0406 119.8965 120.0085 120.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 34 34 34 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 9 9 9 3 3 6 6 1 1 3 3 19 19 5 5 13 13 5 5 12 12 3 3 22 22 4 4 23 23 8 8 24 24 7 7 26 26 7 7 27 27 12 12 35 35 13 13 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 7 19 4 20 21 4 20 21 28 29 30 28 29 30 31 32 33 31 32 33 6 9 6 9 1 7 19 1 7 19 10 22 10 22 2 20 21 2 20 21 11 23 11 23 12 13 12 13 12 13 16 26 16 26 17 27 17 27 11 24 11 24 10 25 10 25 9 25 9 25 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 -50.2022 74.236 -169.7973 -68.2428 172.7273 55.9248 169.3408 50.3109 -66.4916 59.2129 -62.4471 175.8278 -178.5488 59.7911 -61.934 -177.2576 61.1524 -61.0554 59.9044 -61.6856 176.1066 -0.7597 178.6869 -179.7556 -0.3091 -106.638 129.0275 5.441 72.3655 -51.969 -175.5555 0.5585 -178.5023 -178.4698 2.4694 -67.6104 50.9351 166.9171 112.9381 -128.5164 -12.5345 -0.196 179.8554 179.2706 -0.6779 177.0088 -1.3597 -59.9936 121.6379 65.8352 -112.5333 -179.4012 0.1412 -1.0079 178.5344 179.3708 0.6029 1.0229 -177.7449 -0.2982 179.9403 178.762 -0.9995 0.4594 -179.7184 -179.5919 0.2303 -0.2117 179.966 179.5497 -0.2726 0.2852 -179.8567 -179.2526 0.6055 -0.316 179.9666 178.447 -1.2704 0.422 -179.9003 -179.4361 0.2416 -0.4072 179.9154 179.3095 -0.3679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9923 LenP2D= 32495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00447 0.00468 0.00544 0.00607 0.00685 0.00763 0.01423 0.01582 0.01619 0.01958 0.02045 0.02066 0.02086 0.02094 0.02100 0.02105 0.02110 0.02115 0.02120 0.02123 0.02126 0.02129 0.02158 0.02224 0.02338 0.04968 0.05391 0.06379 0.06646 0.06866 0.06910 0.07087 0.07299 0.08733 0.09921 0.13530 0.15388 0.15714 0.15779 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16007 0.16018 0.16034 0.16039 0.16105 0.16520 0.17750 0.18832 0.19911 0.21042 0.21991 0.22002 0.22039 0.22479 0.22632 0.23848 0.23952 0.24496 0.25402 0.28659 0.29866 0.30859 0.31678 0.31869 0.32164 0.32532 0.32910 0.33247 0.33379 0.33436 0.33479 0.33535 0.33645 0.33759 0.33993 0.34620 0.34871 0.34942 0.34988 0.35022 0.35028 0.35042 0.35092 0.35323 0.40042 0.41460 0.41773 0.41807 0.43182 0.45210 0.45462 0.45693 0.45763 0.46102 0.46142 0.46972 0.48302 0.51320 RFO step: Lambda=-3.89776983D-08. 1 2 0.00084864 0.00000041 0.00000018 0.00000003 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 A63 A64 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 D84 D85 D86 D87 2.81633 1.87654 2.81453 2.79120 2.79319 2.70024 2.89721 2.67780 2.88228 2.67330 2.89240 2.08878 2.09099 2.11648 2.68394 2.67536 2.67102 2.07083 2.67273 2.07332 2.66762 2.07073 2.07072 2.66700 2.07235 2.67326 2.06883 2.08464 2.11675 2.08735 2.08730 2.11552 2.08737 2.67472 2.07142 2.66991 2.07152 2.07098 1.88303 1.97004 1.95028 1.95889 2.08374 2.08135 2.11553 2.11688 2.07710 2.08868 1.90085 1.95615 1.79897 2.01861 1.87801 1.89673 1.97517 1.86968 1.94217 1.90167 1.89958 1.87229 2.09701 2.11274 2.07188 2.11474 2.07992 2.08849 2.11915 2.07492 2.08910 2.08833 2.09498 2.09987 2.08567 2.09663 2.10089 2.10677 2.08621 2.09020 2.10567 2.07451 2.10273 1.91849 1.96950 1.91130 1.88537 1.89039 1.88690 1.91194 1.97648 1.91441 1.88352 1.88824 1.88705 2.09849 2.09025 2.09444 2.09981 2.08895 2.09439 2.08362 2.09915 2.10040 -0.93827 1.31781 -2.92902 -1.14315 3.04376 1.00234 2.91261 0.81634 -1.22509 0.97862 -1.12711 3.05343 -3.08167 1.09578 -1.00687 -3.07072 1.10906 -1.00061 0.97907 -1.12433 3.04918 -0.03648 3.07047 -3.10228 0.00466 -1.35683 2.70534 0.58175 1.70745 -0.51357 -2.63716 0.00029 -3.13234 -3.06409 0.08647 -1.15063 0.92728 2.96366 2.02584 -2.17944 -0.14306 -0.00538 3.13895 3.10214 -0.03672 -3.09201 0.11037 -0.89898 2.30341 1.21456 -1.86624 -3.09262 0.04861 -0.01041 3.13083 3.09917 -0.01705 0.01751 -3.09870 -0.00467 3.14039 3.12792 -0.01021 0.00104 3.14152 3.13987 -0.00283 0.00399 -3.13649 -3.14108 0.00163 -0.00296 3.13926 3.13900 -0.00197 -0.01133 3.13969 3.10447 -0.02769 0.00934 -3.13856 -3.13288 0.00240 -0.00226 -3.13754 3.12987 -0.00541 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 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0.00007 0.00000 0.00002 0.00010 0.00002 0.00011 -0.00003 -0.00012 0.00004 -0.00005 0.00001 0.00001 0.00003 0.00004 0.00005 0.00000 0.00003 -0.00003 0.00007 0.00004 0.00006 0.00003 -0.00010 -0.00007 -0.00004 -0.00001 -0.00010 0.00000 -0.00006 -0.00006 -0.00009 0.00000 0.00005 0.00004 0.00000 0.00003 -0.00006 -0.00001 0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00005 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00006 0.00011 0.00025 -0.00001 -0.00026 0.00014 -0.00004 -0.00011 -0.00001 -0.00004 0.00004 -0.00009 0.00010 0.00002 0.00012 0.00009 -0.00012 0.00004 -0.00003 -0.00010 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00002 0.00006 -0.00004 0.00003 0.00003 0.00009 -0.00009 0.00003 -0.00008 0.00001 0.00002 0.00005 -0.00006 0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00051 -0.00066 -0.00063 0.00029 0.00011 0.00024 0.00005 -0.00013 0.00000 -0.00011 -0.00002 0.00000 0.00011 0.00019 0.00022 -0.00004 0.00001 0.00003 -0.00024 -0.00019 -0.00017 -0.00021 -0.00038 0.00006 -0.00011 -0.00075 -0.00062 -0.00066 -0.00102 -0.00089 -0.00093 0.00010 0.00007 0.00036 0.00033 -0.00024 -0.00003 -0.00015 -0.00007 0.00014 0.00003 0.00003 0.00002 -0.00013 -0.00015 -0.00015 -0.00010 -0.00028 -0.00023 -0.00019 -0.00014 0.00000 -0.00004 -0.00006 -0.00010 -0.00002 0.00003 0.00003 0.00008 -0.00002 -0.00009 0.00001 -0.00005 0.00005 0.00010 0.00006 0.00011 -0.00005 -0.00010 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00006 0.00007 0.00005 0.00007 0.00004 -0.00010 -0.00007 -0.00005 -0.00002 2.81622 1.87654 2.81446 2.79114 2.79310 2.70024 2.89725 2.67784 2.88228 2.67333 2.89234 2.08877 2.09101 2.11650 2.68394 2.67531 2.67098 2.07083 2.67268 2.07332 2.66764 2.07073 2.07072 2.66698 2.07234 2.67329 2.06884 2.08464 2.11680 2.08735 2.08729 2.11556 2.08737 2.67474 2.07142 2.66988 2.07152 2.07098 1.88302 1.97008 1.95035 1.95900 2.08400 2.08134 2.11527 2.11702 2.07707 2.08858 1.90084 1.95611 1.79901 2.01852 1.87811 1.89675 1.97529 1.86977 1.94205 1.90170 1.89955 1.87220 2.09699 2.11271 2.07193 2.11476 2.07989 2.08850 2.11920 2.07489 2.08909 2.08832 2.09501 2.09986 2.08567 2.09661 2.10090 2.10674 2.08617 2.09027 2.10564 2.07457 2.10269 1.91852 1.96952 1.91139 1.88528 1.89042 1.88682 1.91195 1.97650 1.91447 1.88345 1.88827 1.88699 2.09849 2.09027 2.09442 2.09980 2.08894 2.09441 2.08363 2.09913 2.10041 -0.93877 1.31715 -2.92965 -1.14286 3.04388 1.00258 2.91266 0.81622 -1.22508 0.97852 -1.12713 3.05343 -3.08156 1.09597 -1.00665 -3.07076 1.10908 -1.00058 0.97883 -1.12452 3.04901 -0.03669 3.07008 -3.10222 0.00455 -1.35758 2.70472 0.58109 1.70643 -0.51446 -2.63809 0.00040 -3.13227 -3.06373 0.08679 -1.15087 0.92725 2.96351 2.02577 -2.17930 -0.14303 -0.00534 3.13897 3.10201 -0.03686 -3.09216 0.11028 -0.89926 2.30318 1.21437 -1.86638 -3.09262 0.04857 -0.01046 3.13073 3.09914 -0.01702 0.01754 -3.09862 -0.00469 3.14030 3.12793 -0.01026 0.00109 -3.14157 3.13993 -0.00272 0.00394 -3.13659 -3.14107 0.00159 -0.00295 3.13927 3.13904 -0.00192 -0.01129 3.13969 3.10446 -0.02775 0.00941 -3.13852 -3.13281 0.00245 -0.00236 -3.13761 3.12982 -0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.003501 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.955195e-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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 5 34 6 14 15 4 5 8 6 9 7 19 20 21 12 13 10 22 11 23 11 24 25 16 26 17 27 28 29 30 31 32 33 18 35 18 36 37 1.4903 0.993 1.4894 1.477 1.4781 1.4289 1.5331 1.417 1.5252 1.4147 1.5306 1.1053 1.1065 1.12 1.4203 1.4157 1.4134 1.0958 1.4143 1.0972 1.4116 1.0958 1.0958 1.4113 1.0966 1.4146 1.0948 1.1031 1.1201 1.1046 1.1045 1.1195 1.1046 1.4154 1.0961 1.4129 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 5 6 6 14 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 20 5 5 12 3 3 10 4 4 11 8 8 11 9 9 10 7 7 16 7 7 17 2 2 2 28 28 29 2 2 2 31 31 32 12 12 18 13 13 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 34 14 15 15 5 8 8 6 9 9 3 7 19 7 19 19 4 20 21 20 21 21 12 13 13 10 22 22 11 23 23 11 24 24 10 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 35 35 18 36 36 17 37 37 107.8895 112.8749 111.743 112.2362 119.3898 119.2527 121.2112 121.2883 119.0093 119.6728 108.9109 112.0793 103.0736 115.6579 107.602 108.6746 113.169 107.1247 111.278 108.9576 108.8379 107.2746 120.1498 121.051 118.7098 121.1654 119.1708 119.6618 121.4186 118.8844 119.6968 119.6525 120.0335 120.3137 119.5003 120.1278 120.3719 120.7092 119.531 119.7597 120.6459 118.8605 120.4775 109.9214 112.8438 109.5095 108.0238 108.3114 108.1117 109.5459 113.2437 109.6877 107.9175 108.1882 108.1199 120.2347 119.7627 120.0026 120.3101 119.688 119.9998 119.3827 120.2723 120.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 34 34 34 14 14 14 15 15 15 6 6 6 15 15 15 6 6 6 14 14 14 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 9 9 9 3 3 6 6 1 1 3 3 19 19 5 5 13 13 5 5 12 12 3 3 22 22 4 4 23 23 8 8 24 24 7 7 26 26 7 7 27 27 12 12 35 35 13 13 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 7 19 4 20 21 4 20 21 28 29 30 28 29 30 31 32 33 31 32 33 6 9 6 9 1 7 19 1 7 19 10 22 10 22 2 20 21 2 20 21 11 23 11 23 12 13 12 13 12 13 16 26 16 26 17 27 17 27 11 24 11 24 10 25 10 25 9 25 9 25 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 -53.7588 75.5049 -167.8205 -65.4978 174.3949 57.4296 166.8802 46.773 -70.1923 56.071 -64.5787 174.9485 -176.5667 62.7836 -57.6892 -175.9394 63.5445 -57.331 56.0966 -64.4195 174.705 -2.0899 175.9249 -177.7477 0.2671 -77.7404 155.0043 33.3317 97.8298 -29.4255 -151.0981 0.0168 -179.4697 -175.5594 4.9541 -65.9264 53.1292 169.805 116.0719 -124.8726 -8.1968 -0.308 179.8487 177.7394 -2.1038 -177.1593 6.3239 -51.5075 131.9757 69.5891 -106.9277 -177.1939 2.7854 -0.5962 179.3831 177.5692 -0.9768 1.0033 -177.5427 -0.2674 179.9311 179.2165 -0.585 0.0595 -180.0044 179.9015 -0.1624 0.2285 -179.7074 -179.9706 0.0935 -0.1695 179.8664 179.8513 -0.1129 -0.6494 179.891 177.8731 -1.5865 0.535 -179.8264 -179.5009 0.1377 -0.1296 -179.768 179.3283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.333864 0.000000 2.411832 3.130094 0.000000 3.417983 2.466659 1.405955 0.000000 1.437440 3.200007 1.518120 2.556536 0.000000 3.831592 1.503224 2.553629 1.511751 3.011114 0.000000 2.445638 3.942968 2.514645 3.675722 1.516825 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6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13229 0.85948 0.94321 0.90124 1.33057 1.02930 1.10171 0.50998 0.23533 0.38214 1.15956 0.83075 0.84388 0.76057 1.18723 0.88893 0.88626 0.40611 0.09034 0.04676 1.17435 0.81376 0.75507 0.41633 0.90973 0.87821 0.81708 -0.13900 -0.04993 0.08467 1.17435 0.81379 0.75478 0.40537 0.91407 0.87704 0.81079 -0.17297 -0.02812 0.13738 1.17435 0.81385 0.73335 0.69995 0.90564 0.89984 0.77946 0.10423 0.18406 0.10362 1.17432 0.81407 0.72607 0.72052 0.90883 0.82423 0.90767 0.27960 0.05113 0.18935 1.17437 0.81386 0.75683 0.39475 0.91166 0.80768 0.88333 -0.16838 0.11340 -0.11737 1.17433 0.81394 0.75125 0.53888 0.93755 0.88964 0.81025 0.19339 0.08848 0.18582 1.17436 0.81399 0.75405 0.53134 0.93069 0.88851 0.81081 0.21999 0.10016 0.20515 1.17437 0.81410 0.75433 0.52917 0.91381 0.89849 0.81303 -0.00811 0.17160 0.19460 1.17438 0.81411 0.75460 0.52235 0.92098 0.88908 0.81405 0.05347 0.09902 0.21173 1.17434 0.81394 0.75193 0.54779 0.94652 0.80525 0.88158 0.14705 0.20180 0.10547 1.17434 0.81403 0.74873 0.54826 0.91604 0.80992 0.90847 0.05560 0.26834 0.21595 1.17428 0.81430 0.73343 0.69293 0.92417 0.95311 0.80571 0.20785 0.22830 0.10180 1.17429 0.81431 0.73560 0.67891 0.93721 0.83726 0.90545 0.21538 0.13523 0.18770 1.17438 0.81410 0.75488 0.51554 0.92040 0.80601 0.89697 -0.04717 0.22327 0.17816 1.17438 0.81412 0.75524 0.50937 0.93620 0.80143 0.88392 0.13588 0.18282 0.03425 1.17438 0.81414 0.75464 0.52363 0.93140 0.80413 0.88685 0.09440 0.18110 0.08762 0.50627 0.22108 0.51047 0.24786 0.51469 0.27310 0.51844 0.22744 0.52068 0.23205 0.51956 0.24871 0.51953 0.24923 0.51682 0.21781 0.51643 0.22909 0.51280 0.23653 0.51555 0.28388 0.51430 0.26042 0.51376 0.25700 0.51597 0.28335 0.51432 0.25463 0.49404 0.16837 0.52044 0.25367 0.52027 0.25276 0.52023 0.25108 1.6896 -0.0389 -1.5795 2.3132 -96.5859 -99.0073 -110.6036 6.1767 -0.2213 -1.0191 5.4797 3.0583 -8.5380 6.1767 -0.2213 -1.0191 -37.0451 -28.3415 -12.5962 -0.9965 -7.2472 -6.7126 -12.7416 -0.8848 -3.9860 21.1822 -3294.2106 -1782.6174 -930.3291 13.9499 -37.0283 31.3869 -12.6219 -10.6364 -59.8507 -910.8694 -719.0917 -411.6282 -25.7535 -38.4701 -6.7011 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 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.878006 0.000000 2.460215 3.184859 0.000000 3.190071 2.516377 1.428905 0.000000 1.490336 3.179010 1.533137 2.557821 0.000000 3.330587 1.489384 2.575237 1.525235 2.973978 0.000000 2.505730 4.344937 2.593329 3.867868 1.530590 4.420715 0.000000 3.389262 4.503718 1.417031 2.455329 2.571000 3.864726 3.007567 0.000000 4.426510 3.573488 2.450219 1.414651 3.851430 2.542415 5.020533 2.807400 0.000000 4.580783 5.173236 2.465531 2.847000 3.873679 4.371413 4.408551 1.413445 2.441197 0.000000 5.007941 4.794946 2.845210 2.467307 4.376265 3.854889 5.250678 2.442306 1.414347 1.411646 0.000000 3.829734 4.665104 3.124194 4.318473 2.558046 4.994405 1.420279 3.257422 5.295202 4.491572 5.379441 0.000000 2.829641 5.495354 3.765189 5.051946 2.565621 5.509951 1.415738 4.038946 6.212397 5.434832 6.383907 2.439943 0.000000 5.135869 1.477040 3.836774 3.054564 4.176493 2.471879 5.135113 4.905618 3.665171 5.312381 4.782789 5.069938 6.429919 0.000000 4.466973 1.478094 4.453988 3.815092 4.108958 2.456432 5.227523 5.837862 4.866180 6.573453 6.163787 5.679740 6.164927 2.453319 0.000000 4.964890 5.983197 4.482355 5.715292 3.859915 6.396304 2.460955 4.392777 6.630026 5.549682 6.572451 1.411318 2.821268 6.312472 6.906382 0.000000 4.242958 6.655746 4.951011 6.289493 3.866879 6.809909 2.459107 4.997890 7.383909 6.335015 7.416088 2.819310 1.414629 7.453616 7.316629 2.441686 0.000000 5.137453 6.870103 5.248141 6.574226 4.379059 7.194084 2.849345 5.151042 7.569854 6.390101 7.503879 2.450900 2.452488 7.410218 7.647691 1.415400 1.412853 0.000000 2.046490 2.320944 2.144108 2.658201 1.105335 2.544365 2.155895 3.403423 4.051740 4.584564 4.843482 2.908041 3.184975 3.428282 3.107567 4.205105 4.405210 4.821616 0.000000 2.671437 2.100746 2.820070 2.155744 2.804749 1.106503 4.309446 4.154012 3.280110 4.836469 4.487934 5.162325 5.169749 3.397579 2.568476 6.529340 6.538714 7.128062 2.429028 0.000000 4.292699 2.164102 3.474763 2.164229 4.063748 1.119994 5.520726 4.612991 2.597840 4.832855 4.007640 6.051537 6.606158 2.740950 2.823673 7.456798 7.916927 8.293157 3.659947 1.792971 0.000000 3.553350 5.240162 2.173151 3.445988 2.770089 4.745018 2.645348 1.095837 3.903196 2.175253 3.434007 2.835492 3.448393 5.694951 6.510343 3.726914 4.208299 4.330989 3.735832 4.907287 5.588219 0.000000 5.199074 3.754762 3.441251 2.168971 4.724109 2.724505 5.982546 3.904550 1.097152 3.434859 2.177528 6.254731 7.181113 3.680513 4.885939 7.606942 8.386551 8.578805 4.750888 3.533755 2.311160 5.000341 0.000000 5.424006 6.240227 3.454690 3.942764 4.748197 5.467124 5.042179 2.179210 3.438168 1.095782 2.180593 5.003025 5.943866 6.310397 7.651807 5.859557 6.677180 6.644476 5.538412 5.908971 5.905850 2.504218 4.345175 0.000000 6.060464 5.674921 3.940964 3.455956 5.471823 4.722835 6.319248 3.439065 2.181032 2.181212 1.095778 6.376510 7.439130 5.501938 7.016508 7.513068 8.432376 8.470664 5.918146 5.395969 4.675503 4.343868 2.507899 2.518763 0.000000 4.206854 4.161201 2.888832 3.853055 2.754981 4.575933 2.180644 3.056829 4.698251 4.091357 4.810054 1.096639 3.434529 4.290055 5.320150 2.175060 3.915940 3.442416 2.917511 4.971971 5.551938 2.931833 5.596567 4.663868 5.758217 0.000000 2.408692 5.665606 4.022492 5.196842 2.756339 5.515319 2.167737 4.421667 6.389437 5.787797 6.649445 3.428654 1.094779 6.781274 6.182604 3.915595 2.184199 3.446182 3.373569 4.970538 6.568211 3.942570 7.307820 6.343593 7.704685 4.334336 0.000000 5.126083 2.123426 3.357038 2.679329 3.998258 2.698876 4.844573 4.186380 3.073126 4.457863 3.975554 4.613100 6.223638 1.103145 3.405791 5.847732 7.190307 7.037578 3.494564 3.720921 3.040309 4.989691 3.249411 5.393408 4.671347 3.709300 6.680281 0.000000 5.895627 2.172776 4.598912 3.547218 5.087588 2.817242 6.165186 5.631257 3.852050 5.830542 5.050797 6.152189 7.448364 1.120136 2.784365 7.411120 8.522478 8.513133 4.370299 3.771947 2.619399 6.520416 3.537322 6.824979 5.606352 5.351414 7.728536 1.798971 0.000000 5.703422 2.119306 4.558994 4.009024 4.654659 3.419577 5.374236 5.598421 4.694072 6.112607 5.716686 5.134552 6.630056 1.104577 2.686718 6.230420 7.516223 7.350021 3.793149 4.210550 3.771178 6.258752 4.760294 7.062707 6.442929 4.352696 7.068006 1.789605 1.801127 0.000000 5.131051 2.120666 5.097849 4.616253 4.612089 3.409848 5.482644 6.437850 5.676614 7.236793 6.909644 5.752800 6.397937 2.675207 1.104550 6.847950 7.404966 7.610400 3.525648 3.585257 3.825622 7.019135 5.733548 8.284426 7.769314 5.380377 6.522492 3.673466 3.098479 2.432571 0.000000 5.259025 2.178084 5.160018 4.264980 5.020163 2.795163 6.243812 6.517746 5.088049 7.082045 6.467219 6.704435 7.194139 2.803123 1.119486 7.965098 8.387378 8.735824 4.097369 2.963791 2.705596 7.294235 4.864261 8.172057 7.204922 6.276642 7.153325 3.816380 2.670397 3.141307 1.798362 0.000000 3.890812 2.122488 4.478149 4.028255 3.862309 2.685445 4.991891 5.894273 5.216618 6.762217 6.477573 5.686171 5.721127 3.403916 1.104588 6.884033 6.918977 7.436776 2.914415 2.318110 3.188508 6.476385 5.340969 7.834617 7.392611 5.532745 5.570739 4.228901 3.807587 3.671691 1.789361 1.800701 0.000000 0.993023 4.640080 2.574979 3.429007 2.028895 3.884546 2.802503 3.123912 4.454543 4.235061 4.798614 4.110143 2.962792 5.805604 5.347500 5.167397 4.310639 5.254376 2.867948 3.285481 4.756783 3.184438 5.296828 4.958837 5.803229 4.535365 2.479516 5.655828 6.528729 6.450258 6.060900 6.075552 4.809438 0.000000 5.947838 6.493701 5.161968 6.298574 4.731447 7.015671 3.450650 4.973494 7.090427 5.964023 6.957231 2.174688 3.917382 6.591598 7.459000 1.096148 3.436874 2.180942 4.984734 7.281773 8.027688 4.354837 8.032866 6.184396 7.818733 2.499789 5.011605 6.052495 7.673067 6.402890 7.305848 8.493469 7.567530 6.159771 0.000000 4.851615 7.568299 5.874878 7.206710 4.740963 7.676471 3.447952 5.904030 8.311366 7.224585 8.331674 3.915482 2.176903 8.449366 8.123738 3.437303 1.096204 2.178665 5.282278 7.295704 8.776083 5.076845 9.312205 7.517333 9.340018 5.012113 2.512977 8.232707 9.506530 8.510940 8.214348 9.186927 7.622239 4.846429 4.346168 0.000000 6.201084 7.900621 6.314326 7.642745 5.474895 8.274654 3.945259 6.129969 8.600387 7.306011 8.466214 3.444590 3.446849 8.379635 8.648981 2.183642 2.182114 1.095914 5.893113 8.217947 9.371878 5.253277 9.615404 7.460743 9.396991 4.347753 4.354338 7.992257 9.489910 8.247665 8.542167 9.747087 8.445460 6.287057 2.515981 2.514605 0.000000 0.5710216 0.2898321 0.2380629 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= 215 215 216 216 216 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9820 LenP2D= 31996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.734616823236 -749.840411691564 -0.105794868328 -750.018296674013 -0.177884982449 -750.024076500563 -0.005779826550 -750.029954395893 -0.005877895330 -750.030382509832 -0.000428113940 -750.030410960734 -0.000028450902 -750.030413740227 -0.000002779493 -750.030347788584 0.000065951643 -750.030347993667 -0.000000205083 -750.030348085098 -0.000000091431 -750.030348240443 -0.000000155345 -750.030348244076 -0.000000003633 -750.030348244361 -0.000000000285 -750.030348244360 0.000000000001 -750.030348244382 -0.000000000022 -750.030348244 16 7.467849365128e+02 -4.343579601188e+03 1.547399468540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64735963e-01 -1.53120771e-02 -6.21419904e-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 31 32 33 34 35 36 37 8 7 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 1 1 1 1 -0.002494502 -0.003043296 0.028914115 0.017977864 0.007056335 0.004042053 -0.001174105 0.009825038 -0.000009783 0.013432291 0.003472136 0.003562628 0.003977643 0.014800850 0.002695380 -0.012221107 0.002880451 0.006441662 0.007453927 0.003211687 0.002922319 -0.006882701 -0.001660502 0.001612763 0.003244275 0.001374069 0.000969618 -0.002585634 -0.009036676 -0.003329718 0.006915645 -0.007588059 -0.006686105 0.005615409 0.002759366 -0.004339982 -0.000716033 -0.004534466 0.006561209 -0.016822521 -0.004608672 0.000352616 -0.016558764 -0.002714134 -0.002470387 0.001491293 0.004950646 -0.007693737 -0.008454072 -0.003094670 0.002120950 -0.009044688 0.001775190 -0.005474928 -0.001141069 -0.009695124 -0.012107251 0.000035126 0.003062339 -0.005471098 0.002658755 0.000875427 -0.003304000 -0.004646095 -0.000627467 -0.000675374 0.004825029 0.002360837 0.000248447 -0.001473975 -0.004469022 -0.002304902 0.003126822 -0.002733042 -0.002876900 0.002280942 0.000464068 0.000025726 0.000284993 -0.000777720 0.003386446 0.000903604 -0.000590747 -0.000187141 0.010696306 0.001626547 0.002318279 -0.000463193 0.002601957 -0.000211357 0.000106390 0.001613768 -0.001370483 0.010743311 -0.000093152 -0.000496670 0.000204140 -0.001027827 0.002247301 -0.001616597 -0.010788216 -0.003160919 0.000201292 0.002887877 -0.004770040 -0.005029912 -0.001617992 0.001565441 -0.004850091 0.001102196 -0.003046179 0.028914115 0.006208933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.040113673330 -750.040124213822 -0.000010540492 -750.040123975771 0.000000238052 -750.040124326509 -0.000000350739 -750.040124331250 -0.000000004741 -750.040124333287 -0.000000002037 -750.040124333563 -0.000000000276 -750.040124333563 0.000000000000 -750.040124334 8 7.460985468662e+02 -4.294570733559e+03 1.523346307113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 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 -18.756877 -13.992800 -9.945771 -9.919906 -9.913799 -9.913083 -9.909372 -9.908063 -9.907942 -9.907365 -9.906925 -9.905328 -9.904325 -9.901434 -9.900860 -9.900308 -9.898548 -9.896176 -0.921617 -0.836914 -0.779918 -0.769191 -0.704014 -0.693849 -0.669876 -0.666581 -0.635174 -0.626827 -0.604407 -0.547392 -0.545697 -0.537959 -0.517016 -0.510369 -0.463162 -0.459111 -0.431121 -0.425522 -0.420142 -0.409355 -0.401494 -0.393008 -0.391246 -0.382158 -0.379562 -0.366410 -0.357406 -0.352377 -0.343044 -0.338866 -0.331524 -0.321803 -0.320538 -0.312493 -0.307512 -0.298726 -0.296484 -0.291135 -0.272417 -0.232888 -0.225362 -0.219587 -0.214887 -0.210598 -0.163639 -0.047961 -0.042548 -0.030870 -0.028741 0.052795 0.071699 0.088102 0.094624 0.100468 0.103833 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1.185893 1.220599 1.225481 1.262698 1.269905 1.304594 1.324441 1.352864 1.378126 1.450308 1.496702 1.503954 1.532404 1.792126 22.305086 22.391329 22.531179 22.548635 22.562870 22.566344 22.589764 22.601196 22.645634 22.660721 22.686351 22.689526 22.710859 22.732110 22.785752 22.802831 31.521080 41.544298 29.118059 22.050231 15.957363 15.956846 15.954531 15.953492 15.957666 15.954169 15.955701 15.957630 15.955730 15.954513 15.954029 15.955843 15.955794 15.956338 15.954453 15.954732 2.504871 1.738533 1.527980 1.498047 1.612860 1.561735 1.631349 1.623390 1.422261 1.561852 1.607902 1.481620 1.470410 1.461690 1.472151 1.495865 1.184078 1.070775 1.164366 1.439973 1.162770 1.318729 1.288809 1.300232 1.284429 1.281128 1.276205 1.198022 1.356649 1.305594 1.098796 1.241339 1.097245 1.268239 1.220634 1.144121 1.241956 1.503551 1.425531 1.440050 1.837175 1.574556 1.288962 1.147682 1.661613 1.419026 1.677402 1.504443 1.363582 1.435094 1.423315 1.520328 1.335558 1.415285 1.334193 1.480594 1.165030 1.433583 1.190117 1.296969 1.148574 1.151685 1.284646 1.263719 1.203063 1.205419 1.199727 1.223560 1.611744 1.328987 1.373424 1.281005 1.451755 1.336827 1.232691 1.394339 1.754996 1.269924 1.178415 1.365794 1.263973 1.079781 1.339451 1.339445 1.329536 1.241320 1.338780 1.420812 1.424133 1.614024 1.431965 1.618134 1.437270 1.479298 1.735366 1.861682 1.743737 1.612187 1.490729 1.886507 2.103262 1.548821 1.902278 1.687032 1.634046 2.193952 1.996154 1.771352 1.791998 2.098336 1.675584 1.640235 1.931130 2.282518 1.848772 1.942253 2.059847 1.949647 1.844642 2.170781 1.899925 1.889711 2.237172 1.928395 1.991779 2.197033 1.914158 2.286530 2.347242 2.610371 3.385170 2.293263 2.047408 2.252133 2.168102 2.101347 2.593960 2.733106 2.419156 2.469832 2.363553 2.584105 2.542493 2.795020 2.503947 3.011163 2.825652 2.899894 2.924812 2.855768 2.970446 2.932584 2.845355 2.898686 2.807361 2.685123 2.945262 2.841414 2.790301 2.979177 2.717167 2.727771 2.668310 2.639347 2.645299 2.622134 2.656308 2.618004 2.688133 2.604771 2.986527 2.645248 2.874506 2.988158 2.819059 2.856714 3.035416 3.212195 2.988752 2.972855 3.661757 4.943545 57.408930 57.406600 57.395771 57.404657 57.406182 57.408088 57.403825 57.397975 57.399691 57.400620 57.394410 57.396471 57.401977 57.392078 57.380956 57.387162 80.072499 105.845481 7.460985468662D+02 PT3409.500S Fri Feb 2 16:18:36 2018 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 37 O N 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 H H H H -0.425243 -0.100395 0.339717 0.313509 -0.398332 -0.595767 0.429883 -0.383533 -0.429057 -0.255389 -0.253754 -0.375669 -0.459677 -0.635888 -0.621348 -0.236545 -0.227604 -0.252294 0.272652 0.241676 0.212208 0.254120 0.247274 0.231732 0.231236 0.265374 0.254481 0.250667 0.200571 0.225276 0.229235 0.200681 0.231055 0.337592 0.225893 0.226975 0.228688 0.00000 -9.91308 -9.90937 -9.90806 -9.90794 -9.90736 -9.90693 -9.90533 -9.90432 -9.90143 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85939 0.94834 0.91777 1.34149 1.05138 1.03134 0.53552 0.27176 0.35141 1.15942 0.83093 0.83329 0.72856 1.20865 0.88941 0.90474 0.41255 0.07864 0.05429 1.17440 0.81376 0.75208 0.45152 0.90504 0.86433 0.81252 -0.12341 -0.01637 0.13764 1.17440 0.81383 0.75503 0.41538 0.91412 0.86549 0.79860 -0.18436 -0.00916 0.10883 1.17438 0.81380 0.73000 0.72195 0.90338 0.95823 0.70691 0.05244 0.21902 0.05299 1.17431 0.81406 0.72653 0.71737 0.92398 0.80782 0.91199 0.25796 0.04073 0.17586 1.17440 0.81386 0.75201 0.43885 0.90457 0.76579 0.91214 -0.15240 0.20814 -0.19116 1.17438 0.81395 0.75230 0.55463 0.94766 0.87002 0.79760 0.18407 0.08345 0.18784 1.17440 0.81401 0.75296 0.55033 0.93521 0.87408 0.80249 0.21010 0.10765 0.21364 1.17441 0.81413 0.75379 0.54210 0.91467 0.88661 0.80529 -0.02481 0.16849 0.22168 1.17442 0.81413 0.75477 0.53351 0.92501 0.87708 0.80148 0.04125 0.11864 0.20279 1.17437 0.81401 0.75018 0.55399 0.93511 0.76827 0.91338 0.11367 0.23527 0.11545 1.17438 0.81404 0.74951 0.56337 0.90963 0.76002 0.94403 0.03810 0.25654 0.22962 1.17429 0.81434 0.73329 0.69190 0.90189 0.94839 0.82578 0.18993 0.22611 0.11391 1.17430 0.81433 0.73465 0.68391 0.93239 0.85494 0.88655 0.21642 0.14666 0.17069 1.17442 0.81414 0.75456 0.52638 0.91412 0.75987 0.93041 -0.03750 0.24701 0.15268 1.17442 0.81414 0.75491 0.52379 0.92934 0.75759 0.91530 0.10353 0.24183 0.00830 1.17442 0.81417 0.75433 0.53699 0.93126 0.76286 0.90911 0.11503 0.23996 0.01080 0.50510 0.20179 0.51110 0.23366 0.51229 0.28869 0.51448 0.22092 0.51658 0.24430 0.51600 0.25520 0.51602 0.25599 0.51553 0.23772 0.51302 0.22391 0.51289 0.24116 0.50843 0.30545 0.51333 0.26389 0.51306 0.26256 0.50904 0.30066 0.51293 0.25089 0.48773 0.17837 0.51649 0.25940 0.51639 0.26044 0.51616 0.25763 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 37 O N 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 H H H H -0.440780 -0.100486 0.228498 0.347848 -0.333097 -0.550605 0.373803 -0.365900 -0.434870 -0.256376 -0.243091 -0.373690 -0.439236 -0.619833 -0.614834 -0.236100 -0.223139 -0.248937 0.293105 0.255238 0.199020 0.264599 0.239129 0.228793 0.227997 0.246751 0.263072 0.245949 0.186119 0.222786 0.224387 0.190301 0.236181 0.333897 0.224113 0.223175 0.226214 0.00000 5.13328515e-01 -1.98195802e-01 -4.13362679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3048 -0.5038 -1.0507 1.7493 -96.2611 -102.7438 -106.6157 3.8123 0.1757 -0.4839 5.6124 -0.8703 -4.7421 3.8123 0.1757 -0.4839 -36.7802 -25.1325 9.5150 12.5270 -7.9303 3.3417 -21.1529 -11.4939 0.7018 14.7505 -3825.9739 -1667.6315 -930.6136 -90.3108 -91.1147 -41.5365 -123.5168 -68.1057 -206.1735 -1010.1938 -808.9233 -413.7605 -52.8971 -60.7602 -22.5722 0 -750.0401243 9.124E-9 1.23E-5 4.1726902,-0.6470247,-3.5256655,2.8343825,0.1306463,-0.3597758 C01 [X(C16H19N1O1)] 0.5133285 -0.1981958 -0.4133627 @ 0.000000705 -0.000008646 -0.000025670 0.000053414 0.000017278 0.000015962 0.000019699 0.000006816 0.000008491 -0.000014367 0.000005118 0.000001401 -0.000052057 -0.000010419 0.000009541 -0.000005860 0.000016146 -0.000025944 0.000002828 -0.000012090 0.000009258 -0.000000141 -0.000013511 -0.000007076 0.000003019 -0.000020158 0.000003918 -0.000013781 0.000007462 0.000008796 0.000007828 0.000007751 0.000012988 0.000000977 0.000000278 -0.000018493 0.000026712 -0.000000521 -0.000001218 -0.000030082 -0.000008258 0.000024023 -0.000019579 -0.000025180 -0.000020320 0.000010542 0.000001945 -0.000002933 -0.000012025 0.000008784 -0.000017880 -0.000002253 -0.000002675 0.000004543 0.000001215 0.000003812 0.000006796 0.000003064 -0.000006220 0.000010407 -0.000002710 0.000007123 0.000005986 0.000001800 0.000000220 0.000004043 -0.000000670 0.000000432 0.000003822 0.000003477 -0.000002995 0.000006411 0.000000995 -0.000003529 0.000011045 0.000002853 -0.000000077 0.000005739 -0.000007788 0.000003184 -0.000003271 0.000006016 -0.000003855 -0.000002441 0.000009320 -0.000000945 -0.000005323 0.000010394 0.000000214 -0.000008617 0.000004353 0.000004687 -0.000001376 0.000000551 0.000006495 0.000003446 -0.000000740 0.000004391 0.000002847 -0.000012472 0.000017041 0.000001033 0.000001478 -0.000002903 -0.000004516 -0.000000073 0.000003905 -0.000006225 0.000003358 -0.000001101 -0.000009192 222.1772999999999 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249976 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16221.inp" -scrdir="/scratch/" chk=000249976-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 000249976 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 16 14 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 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000179 0.000046 0.110985 0.028417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.0857278205 218 508 218 65 65 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 37 37 37 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 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.878006 0.000000 2.460216 3.184859 0.000000 3.190071 2.516377 1.428905 0.000000 1.490336 3.179009 1.533137 2.557821 0.000000 3.330587 1.489384 2.575237 1.525235 2.973978 0.000000 2.505730 4.344936 2.593330 3.867867 1.530590 4.420714 0.000000 3.389262 4.503718 1.417031 2.455329 2.570999 3.864726 3.007566 0.000000 4.426510 3.573488 2.450219 1.414652 3.851430 2.542416 5.020533 2.807400 0.000000 4.580784 5.173236 2.465531 2.847001 3.873679 4.371413 4.408551 1.413445 2.441197 0.000000 5.007941 4.794946 2.845210 2.467307 4.376265 3.854890 5.250678 2.442306 1.414346 1.411646 0.000000 3.829734 4.665103 3.124194 4.318473 2.558046 4.994405 1.420279 3.257421 5.295202 4.491572 5.379441 0.000000 2.829642 5.495354 3.765190 5.051946 2.565621 5.509951 1.415738 4.038946 6.212398 5.434832 6.383908 2.439943 0.000000 5.135869 1.477040 3.836774 3.054564 4.176493 2.471879 5.135113 4.905618 3.665172 5.312381 4.782790 5.069938 6.429920 0.000000 4.466973 1.478095 4.453989 3.815092 4.108958 2.456432 5.227524 5.837862 4.866181 6.573453 6.163787 5.679740 6.164928 2.453319 0.000000 4.964891 5.983197 4.482356 5.715292 3.859916 6.396304 2.460955 4.392777 6.630026 5.549683 6.572451 1.411319 2.821268 6.312473 6.906382 0.000000 4.242958 6.655745 4.951011 6.289493 3.866879 6.809909 2.459107 4.997889 7.383909 6.335015 7.416088 2.819310 1.414629 7.453616 7.316629 2.441686 0.000000 5.137454 6.870102 5.248142 6.574226 4.379059 7.194084 2.849346 5.151042 7.569854 6.390101 7.503879 2.450900 2.452488 7.410218 7.647691 1.415400 1.412853 0.000000 2.046490 2.320944 2.144108 2.658201 1.105335 2.544365 2.155895 3.403423 4.051740 4.584564 4.843482 2.908041 3.184975 3.428282 3.107568 4.205105 4.405210 4.821616 0.000000 2.671436 2.100746 2.820070 2.155744 2.804748 1.106503 4.309446 4.154011 3.280111 4.836469 4.487934 5.162324 5.169749 3.397580 2.568476 6.529339 6.538713 7.128061 2.429028 0.000000 4.292699 2.164102 3.474763 2.164229 4.063748 1.119994 5.520726 4.612991 2.597841 4.832855 4.007640 6.051537 6.606158 2.740950 2.823673 7.456798 7.916927 8.293158 3.659947 1.792971 0.000000 3.553351 5.240162 2.173151 3.445988 2.770088 4.745018 2.645347 1.095837 3.903196 2.175254 3.434008 2.835492 3.448393 5.694951 6.510343 3.726914 4.208298 4.330989 3.735831 4.907286 5.588219 0.000000 5.199074 3.754762 3.441250 2.168971 4.724109 2.724504 5.982545 3.904550 1.097152 3.434858 2.177528 6.254730 7.181112 3.680513 4.885939 7.606942 8.386550 8.578805 4.750888 3.533754 2.311160 5.000341 0.000000 5.424006 6.240227 3.454689 3.942764 4.748197 5.467124 5.042178 2.179211 3.438168 1.095782 2.180593 5.003024 5.943867 6.310397 7.651807 5.859557 6.677179 6.644476 5.538412 5.908971 5.905850 2.504219 4.345175 0.000000 6.060464 5.674921 3.940963 3.455956 5.471823 4.722835 6.319247 3.439065 2.181032 2.181211 1.095778 6.376510 7.439130 5.501938 7.016508 7.513068 8.432375 8.470664 5.918145 5.395969 4.675503 4.343869 2.507899 2.518762 0.000000 4.206854 4.161200 2.888832 3.853055 2.754981 4.575933 2.180644 3.056829 4.698251 4.091357 4.810055 1.096639 3.434529 4.290055 5.320151 2.175060 3.915940 3.442416 2.917510 4.971970 5.551938 2.931833 5.596567 4.663868 5.758217 0.000000 2.408692 5.665605 4.022493 5.196842 2.756339 5.515319 2.167737 4.421667 6.389438 5.787798 6.649446 3.428654 1.094779 6.781274 6.182605 3.915595 2.184198 3.446182 3.373569 4.970538 6.568211 3.942570 7.307820 6.343594 7.704685 4.334336 0.000000 5.126083 2.123427 3.357038 2.679329 3.998258 2.698876 4.844574 4.186380 3.073126 4.457863 3.975555 4.613100 6.223638 1.103145 3.405792 5.847732 7.190307 7.037578 3.494565 3.720921 3.040309 4.989691 3.249411 5.393407 4.671346 3.709300 6.680281 0.000000 5.895627 2.172777 4.598912 3.547218 5.087588 2.817242 6.165186 5.631257 3.852051 5.830542 5.050797 6.152190 7.448365 1.120136 2.784365 7.411120 8.522478 8.513134 4.370299 3.771947 2.619399 6.520416 3.537322 6.824979 5.606352 5.351414 7.728536 1.798971 0.000000 5.703422 2.119306 4.558994 4.009024 4.654659 3.419577 5.374236 5.598421 4.694072 6.112607 5.716686 5.134552 6.630056 1.104577 2.686718 6.230420 7.516223 7.350021 3.793149 4.210550 3.771178 6.258752 4.760294 7.062706 6.442929 4.352696 7.068006 1.789605 1.801128 0.000000 5.131051 2.120666 5.097849 4.616252 4.612089 3.409848 5.482644 6.437849 5.676615 7.236793 6.909644 5.752800 6.397937 2.675207 1.104550 6.847950 7.404967 7.610400 3.525649 3.585258 3.825622 7.019135 5.733548 8.284426 7.769314 5.380376 6.522492 3.673467 3.098478 2.432570 0.000000 5.259025 2.178084 5.160017 4.264979 5.020163 2.795163 6.243812 6.517745 5.088049 7.082044 6.467219 6.704435 7.194139 2.803123 1.119485 7.965098 8.387378 8.735824 4.097369 2.963792 2.705596 7.294235 4.864261 8.172056 7.204922 6.276642 7.153325 3.816381 2.670397 3.141307 1.798362 0.000000 3.890811 2.122488 4.478148 4.028255 3.862308 2.685445 4.991890 5.894273 5.216618 6.762217 6.477573 5.686171 5.721126 3.403916 1.104589 6.884033 6.918976 7.436776 2.914414 2.318110 3.188507 6.476385 5.340968 7.834617 7.392611 5.532744 5.570739 4.228902 3.807587 3.671691 1.789361 1.800701 0.000000 0.993023 4.640080 2.574980 3.429007 2.028895 3.884546 2.802503 3.123912 4.454544 4.235062 4.798614 4.110143 2.962793 5.805604 5.347501 5.167397 4.310638 5.254376 2.867948 3.285481 4.756783 3.184438 5.296828 4.958838 5.803229 4.535365 2.479516 5.655829 6.528730 6.450259 6.060900 6.075552 4.809437 0.000000 5.947838 6.493701 5.161968 6.298574 4.731447 7.015671 3.450650 4.973494 7.090426 5.964023 6.957231 2.174688 3.917382 6.591598 7.459000 1.096148 3.436874 2.180942 4.984734 7.281773 8.027688 4.354837 8.032866 6.184396 7.818733 2.499790 5.011605 6.052495 7.673068 6.402890 7.305848 8.493469 7.567530 6.159771 0.000000 4.851615 7.568299 5.874878 7.206710 4.740963 7.676471 3.447952 5.904030 8.311366 7.224585 8.331674 3.915482 2.176903 8.449367 8.123739 3.437303 1.096204 2.178665 5.282278 7.295703 8.776083 5.076845 9.312205 7.517333 9.340018 5.012113 2.512977 8.232708 9.506530 8.510940 8.214349 9.186927 7.622238 4.846429 4.346168 0.000000 6.201084 7.900621 6.314327 7.642744 5.474895 8.274654 3.945259 6.129969 8.600387 7.306011 8.466214 3.444590 3.446849 8.379635 8.648981 2.183641 2.182115 1.095914 5.893113 8.217947 9.371878 5.253277 9.615404 7.460743 9.396991 4.347752 4.354338 7.992257 9.489910 8.247664 8.542167 9.747086 8.445459 6.287057 2.515980 2.514605 0.000000 C16H19NO 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 0 222.1772999999999 AuxInfo=1/0/N:14,15,18,16,17,11,10,12,13,9,8,6,7,4,3,5,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:37ONC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s3;s4;s8;s9s10;s7;s7;s2;s2;s12;s13;s16s17;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5710215 0.2898321 0.2380629 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= 10731 NPrTT= 54391 LenC2= 9820 LenP2D= 31996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.763464547521 -749.857764909894 -0.094300362373 -750.021512192817 -0.163747282923 -750.030639797257 -0.009127604440 -750.039135097337 -0.008495300080 -750.039928336757 -0.000793239421 -750.039960848481 -0.000032511724 -750.039965125332 -0.000004276851 -750.040073969335 -0.000108844003 -750.040074045964 -0.000000076629 -750.040074188660 -0.000000142697 -750.040074294097 -0.000000105437 -750.040074299372 -0.000000005275 -750.040074299684 -0.000000000312 -750.040074299757 -0.000000000073 -750.040074299735 0.000000000022 -750.040074300 16 7.460988739900e+02 -4.294571343466e+03 1.523346667355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186703. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.78D+02 6.84D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.11D+01 1.35D+00. 111 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 2.53D-01 5.07D-02. 111 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 5.46D-05 5.60D-04. 68 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.40D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.19D-12 7.81D-08. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 5.65D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.473 -5.582 167.251 1.764 -12.411 144.165 391.001 -8.169 287.152 7.124 -42.553 277.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2955.400S Fri Feb 2 16:31:13 2018 -18.75688 -13.99277 -9.94578 -9.91990 -9.91380 -9.91308 -9.90936 -9.90806 -9.90794 -9.90736 -9.90692 -9.90533 -9.90432 -9.90143 -9.90085 -9.90030 -9.89855 -9.89617 -0.92162 -0.83690 -0.77992 -0.76918 -0.70401 -0.69384 -0.66988 -0.66658 -0.63518 -0.62682 -0.60441 -0.54739 -0.54569 -0.53796 -0.51701 -0.51037 -0.46315 -0.45911 -0.43111 -0.42552 -0.42013 -0.40935 -0.40149 -0.39300 -0.39124 -0.38216 -0.37956 -0.36642 -0.35741 -0.35237 -0.34304 -0.33886 -0.33152 -0.32180 -0.32054 -0.31249 -0.30751 -0.29872 -0.29648 -0.29113 -0.27242 -0.23289 -0.22536 -0.21959 -0.21489 -0.21060 -0.16362 -0.04796 -0.04255 -0.03087 -0.02874 0.05279 0.07171 0.08812 0.09463 0.10047 0.10386 0.11034 0.11527 0.12208 0.12933 0.13571 0.13859 0.13948 0.14269 0.14740 0.15386 0.15689 0.16104 0.16938 0.17364 0.17740 0.17937 0.19123 0.19957 0.20344 0.21579 0.21913 0.22192 0.22695 0.23969 0.24951 0.25262 0.26075 0.26980 0.27760 0.28045 0.28594 0.29236 0.30039 0.30875 0.31356 0.31860 0.32888 0.33429 0.33864 0.33938 0.34856 0.35374 0.35864 0.36267 0.37444 0.37540 0.38063 0.38494 0.39079 0.39326 0.40165 0.40841 0.41439 0.42047 0.42277 0.43045 0.44478 0.44897 0.45622 0.46131 0.46652 0.47809 0.49184 0.49856 0.51356 0.53393 0.55097 0.55685 0.56364 0.58736 0.60627 0.61910 0.62522 0.63298 0.64244 0.65062 0.65456 0.67823 0.68246 0.70740 0.72546 0.73243 0.75027 0.77027 0.80969 0.83192 0.84230 0.85305 0.87757 0.89523 0.91461 0.92235 0.93744 0.95334 0.95862 0.97341 0.98408 0.98742 1.00779 1.01811 1.04236 1.04964 1.05477 1.07768 1.08906 1.11739 1.12427 1.12728 1.13944 1.14706 1.16443 1.18590 1.22060 1.22547 1.26270 1.26990 1.30460 1.32445 1.35286 1.37813 1.45030 1.49671 1.50396 1.53244 1.79212 22.30509 22.39133 22.53119 22.54864 22.56287 22.56635 22.58977 22.60120 22.64564 22.66072 22.68635 22.68953 22.71086 22.73211 22.78576 22.80283 31.52111 41.54429 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 37 O N 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 H H H H -0.440725 -0.100508 0.228697 0.347731 -0.333386 -0.550570 0.373917 -0.366027 -0.434843 -0.256356 -0.243069 -0.373721 -0.439224 -0.619592 -0.614784 -0.236085 -0.223143 -0.248920 0.293112 0.255231 0.198978 0.264614 0.239127 0.228801 0.228000 0.246741 0.263054 0.245903 0.186114 0.222719 0.224353 0.190296 0.236181 0.333904 0.224097 0.223178 0.226202 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 O N C C C C C C C C C C C C C C C C -0.106821 -0.100508 0.228697 0.347731 -0.040274 -0.096360 0.373917 -0.101413 -0.195716 -0.027554 -0.015069 -0.126980 -0.176170 0.035143 0.036047 -0.011987 0.000035 -0.022718 0.00000 -4.68133709e-01 3.74571827e-01 -3.37523496e-01 2.23472725e+02 -5.58189162e+00 1.67250840e+02 1.76430214e+00 -1.24111498e+01 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