Gaussian 09 GINC-KIMIK2025 CBGUSER 000291911 EM64L-G09RevD.01 10-Apr-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 306.2108999999998 0 1 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24019.inp" -scrdir="/scratch/" chk=000291911.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 000291911 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 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 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 10 13 7 9 10 10 12 30 13 14 31 8 25 26 27 28 11 13 29 15 16 19 20 17 32 18 33 21 34 21 35 22 36 23 37 38 24 39 24 40 41 1.465 1.3782 1.2145 1.2141 1.4935 1.4324 1.4335 1.4095 1.4383 1.0198 1.4185 1.428 1.0234 1.536 1.1115 1.1116 1.1038 1.103 1.3414 1.4758 1.0992 1.4108 1.4032 1.4125 1.4069 1.3953 1.0862 1.3966 1.0952 1.3988 1.0902 1.3981 1.0909 1.3948 1.0859 1.3945 1.0951 1.0878 1.3983 1.0893 1.3992 1.0899 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 8 7 7 9 10 10 12 13 13 14 4 4 4 8 8 25 1 1 1 7 7 27 1 1 4 2 2 4 9 9 13 5 5 15 3 3 6 6 6 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 30 30 14 31 31 8 25 26 25 26 26 7 27 28 27 28 28 4 11 11 4 5 5 13 29 29 15 16 16 6 11 11 19 20 20 17 32 32 18 33 33 21 34 34 21 35 35 22 36 36 23 37 37 18 38 38 24 39 39 24 40 40 23 41 41 111.1507 110.3439 125.5438 123.9944 124.2992 120.1806 115.4045 126.4869 117.6452 115.8675 103.1347 110.7209 110.5364 112.0216 111.6744 108.6933 106.33 105.0055 104.8598 114.2633 114.4411 110.9033 108.9625 122.0469 128.9819 120.2813 124.7222 114.9962 124.3618 119.9544 115.5685 116.4041 122.9207 120.6733 122.4762 125.7378 111.766 117.3545 122.4838 120.1617 119.1435 121.1908 119.6657 119.0959 120.97 119.9336 120.5914 119.5166 119.892 120.7744 119.2796 119.9459 119.4146 120.7828 119.8026 119.3627 120.2794 120.358 119.7214 120.1214 120.1571 120.6394 119.5013 119.8593 120.8207 119.3415 119.8378 119.6009 120.2086 120.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 9 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 30 30 10 10 30 30 14 14 31 31 13 13 31 31 4 4 4 25 25 25 26 26 26 1 1 4 4 9 9 29 29 5 5 16 16 5 5 15 15 6 6 20 20 6 6 19 19 12 12 32 32 12 12 33 33 15 15 34 34 16 16 35 35 14 14 36 36 14 14 37 37 19 19 39 39 20 20 40 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 8 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 27 28 4 11 8 25 26 8 25 26 1 11 1 11 2 5 2 5 2 4 2 4 15 16 15 16 3 11 3 11 19 20 19 20 1 27 28 1 27 28 1 27 28 13 29 13 29 3 6 3 6 17 32 17 32 18 33 18 33 22 36 22 36 23 37 23 37 21 34 21 34 21 35 21 35 18 38 18 38 17 38 17 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 1.9418 -119.5152 123.5298 -2.8996 178.0853 -1.4425 -121.4377 118.0562 174.7272 54.732 -65.7741 2.7219 -178.352 -173.5191 5.4069 -170.5677 9.2636 5.0997 -175.069 1.6009 -178.2218 -174.3041 5.8732 -177.9723 2.538 -1.8908 178.6195 -0.7451 177.7143 179.0317 -2.5089 179.8278 -0.1603 0.0475 -179.9405 -0.2487 115.0921 -115.507 118.8485 -125.8107 3.5903 -118.9584 -3.6176 125.7834 -6.1189 177.9641 175.0795 -0.8376 -60.8279 120.7733 115.2508 -63.1481 -179.3906 0.6767 0.1113 -179.8213 179.3639 -0.9041 -0.1047 179.6273 179.989 0.0705 -0.0227 -179.9412 -179.98 0.0057 0.0323 -179.982 -0.0286 -179.9862 179.9051 -0.0525 0.0155 179.9506 -179.7193 0.2158 -0.059 -179.9714 179.8984 -0.014 0.0659 179.9783 -179.8687 0.0436 0.0135 -179.9612 179.9328 -0.0418 -0.0329 179.9544 179.9814 -0.0313 -0.0139 -179.9745 179.9607 0.0 0.0237 179.9844 -179.9635 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 12201 LenP2D= 37728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.16D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00312 0.00690 0.00895 0.01030 0.01211 0.01257 0.01380 0.01384 0.01427 0.01548 0.01758 0.01787 0.01884 0.01966 0.02002 0.02040 0.02051 0.02072 0.02088 0.02102 0.02108 0.02109 0.02110 0.02119 0.02121 0.02124 0.02130 0.02132 0.02137 0.02219 0.02770 0.04457 0.04632 0.04889 0.05104 0.05557 0.05935 0.07806 0.08929 0.11142 0.11277 0.14899 0.15739 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16052 0.20576 0.21979 0.22000 0.22002 0.22024 0.22419 0.22601 0.23090 0.23460 0.23726 0.24108 0.24483 0.24960 0.25027 0.25588 0.25894 0.28019 0.29863 0.31827 0.32420 0.32449 0.33240 0.33357 0.33544 0.33830 0.33984 0.34324 0.34701 0.34800 0.34819 0.34902 0.35006 0.35113 0.35135 0.35271 0.35308 0.35417 0.37484 0.38983 0.40921 0.41028 0.41156 0.41535 0.41654 0.42639 0.43797 0.43960 0.44225 0.44518 0.44697 0.45261 0.45698 0.45932 0.45979 0.46101 0.46404 0.49636 0.51594 0.53816 0.59433 0.80976 0.97931 RFO step: Lambda=-3.17715281D-08. 1 2 0.00106814 0.00000079 0.00000755 0.00000754 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 R39 R40 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80642 2.64536 2.38989 2.40112 2.81148 2.70575 2.68220 2.64290 2.69867 1.92883 2.67323 2.67966 1.93245 2.91532 2.09416 2.08691 2.08760 2.07714 2.58597 2.79107 2.06390 2.68710 2.68297 2.69136 2.68949 2.66239 2.07607 2.66833 2.06105 2.67284 2.07016 2.67065 2.07064 2.66201 2.07550 2.66732 2.06192 2.06907 2.67403 2.07106 2.67206 2.07149 2.06987 1.89270 1.92498 2.17422 2.18050 2.22572 2.06272 1.99403 2.24891 2.02278 2.01149 1.77276 1.93867 1.94513 1.94930 1.93553 1.91888 1.82050 1.89341 1.87096 1.95406 1.99000 1.92760 1.89172 2.16087 2.23044 2.13946 2.16481 1.97892 2.17284 2.01560 2.09463 2.03469 2.16023 2.08826 2.13942 2.19875 1.94501 2.04765 2.15278 2.08275 2.10147 2.09388 2.08784 2.08036 2.08677 2.11604 2.09841 2.08575 2.09902 2.11848 2.07305 2.09166 2.10341 2.08926 2.09051 2.08331 2.07710 2.12277 2.07938 2.10061 2.10319 2.10009 2.08533 2.09777 2.11889 2.07332 2.09097 2.07791 2.10108 2.10420 0.44161 -1.64377 2.55769 -0.25418 2.90477 0.30760 -1.76746 2.36954 -2.91997 1.28815 -0.85804 -0.04708 3.07626 -3.10232 0.02103 3.08008 -0.06416 -0.15993 2.97902 -0.05855 3.08573 3.03981 -0.09909 3.12984 -0.01490 0.03004 -3.11470 0.00564 -3.13751 -3.13766 0.00237 3.13678 -0.00454 -0.00311 3.13876 -0.43910 1.60477 -2.47410 1.62836 -2.61096 -0.40665 -2.50793 -0.46406 1.74025 -0.04488 3.11249 3.11755 -0.00826 0.01006 -3.12991 3.13520 -0.00477 3.13788 -0.00343 -0.00070 3.14117 -3.13584 0.01042 0.00252 -3.13441 -3.14087 0.00037 0.00046 -3.14149 3.14060 -0.00045 -0.00071 3.14142 -0.00141 3.14060 3.13991 -0.00126 -0.00230 3.14139 3.13455 -0.00495 0.00165 -3.14125 -3.14036 -0.00007 0.00022 -3.14007 3.13969 -0.00059 -0.00004 3.14150 -3.14127 0.00027 0.00054 -3.14126 3.14158 -0.00022 -0.00014 3.14158 3.14151 0.00005 -0.00012 3.14135 -3.14150 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00009 0.00006 0.00006 0.00004 2.80643 2.64531 2.38988 2.40110 2.81137 2.70576 2.68223 2.64294 2.69866 1.92883 2.67324 2.67963 1.93245 2.91536 2.09417 2.08692 2.08758 2.07715 2.58598 2.79104 2.06389 2.68709 2.68298 2.69136 2.68949 2.66238 2.07607 2.66831 2.06104 2.67283 2.07016 2.67063 2.07063 2.66199 2.07550 2.66731 2.06192 2.06907 2.67402 2.07106 2.67204 2.07149 2.06986 1.89290 1.92503 2.17421 2.18040 2.22577 2.06269 1.99400 2.24899 2.02272 2.01147 1.77288 1.93867 1.94514 1.94923 1.93551 1.91885 1.82072 1.89327 1.87092 1.95416 1.98989 1.92758 1.89183 2.16084 2.23036 2.13937 2.16480 1.97902 2.17284 2.01559 2.09465 2.03468 2.16027 2.08824 2.13948 2.19877 1.94494 2.04762 2.15283 2.08274 2.10148 2.09386 2.08784 2.08037 2.08679 2.11601 2.09841 2.08575 2.09903 2.11848 2.07304 2.09166 2.10343 2.08924 2.09051 2.08331 2.07712 2.12275 2.07938 2.10061 2.10320 2.10009 2.08532 2.09778 2.11890 2.07330 2.09098 2.07790 2.10108 2.10421 0.44001 -1.64553 2.55605 -0.25262 2.90624 0.30750 -1.76755 2.36947 -2.92085 1.28729 -0.85887 -0.04798 3.07546 -3.10245 0.02099 3.08092 -0.06315 -0.15995 2.97916 -0.05793 3.08619 3.04018 -0.09889 3.12824 -0.01674 0.02868 -3.11630 0.00502 -3.13808 -3.13782 0.00226 3.13834 -0.00294 -0.00201 3.13989 -0.43811 1.60577 -2.47314 1.62938 -2.60993 -0.40566 -2.50700 -0.46313 1.74115 -0.04471 3.11285 3.11762 -0.00801 0.00986 -3.13016 3.13481 -0.00521 3.13766 -0.00372 -0.00070 3.14111 -3.13566 0.01073 0.00246 -3.13435 -3.14075 0.00059 0.00055 -3.14130 3.14052 -0.00069 -0.00076 3.14122 -0.00136 3.14061 3.14002 -0.00119 -0.00222 3.14141 3.13450 -0.00505 0.00161 -3.14128 -3.14036 -0.00007 0.00018 -3.14010 3.13972 -0.00057 -0.00007 3.14149 -3.14141 0.00015 0.00050 -3.14128 -3.14149 -0.00008 -0.00019 3.14156 3.14143 0.00000 -0.00002 3.14141 -3.14143 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.005003 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.534124e-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 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 10 13 7 9 10 10 12 30 13 14 31 8 25 26 27 28 11 13 29 15 16 19 20 17 32 18 33 21 34 21 35 22 36 23 37 38 24 39 24 40 41 1.4851 1.3999 1.2647 1.2706 1.4878 1.4318 1.4194 1.3986 1.4281 1.0207 1.4146 1.418 1.0226 1.5427 1.1082 1.1043 1.1047 1.0992 1.3684 1.477 1.0922 1.4219 1.4198 1.4242 1.4232 1.4089 1.0986 1.412 1.0907 1.4144 1.0955 1.4132 1.0957 1.4087 1.0983 1.4115 1.0911 1.0949 1.415 1.096 1.414 1.0962 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 8 7 7 9 10 10 12 13 13 14 4 4 4 8 8 25 1 1 1 7 7 27 1 1 4 2 2 4 9 9 13 5 5 15 3 3 6 6 6 19 12 12 17 12 12 18 15 15 21 16 16 21 14 14 22 14 14 23 17 17 18 19 19 24 20 20 24 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 9 10 10 12 30 30 14 31 31 8 25 26 25 26 26 7 27 28 27 28 28 4 11 11 4 5 5 13 29 29 15 16 16 6 11 11 19 20 20 17 32 32 18 33 33 21 34 34 21 35 35 22 36 36 23 37 37 18 38 38 24 39 39 24 40 40 23 41 41 108.444 110.2934 124.5734 124.9335 127.5241 118.1854 114.2495 128.8533 115.8967 115.25 101.572 111.0778 111.4478 111.6865 110.8976 109.9435 104.3071 108.4846 107.1984 111.9596 114.0187 110.4433 108.3875 123.8088 127.7951 122.5818 124.0342 113.3838 124.4948 115.4854 120.0137 116.579 123.7722 119.6486 122.5799 125.9794 111.4407 117.3219 123.345 119.3331 120.4053 119.9703 119.6244 119.1961 119.5631 121.2402 120.23 119.5047 120.2652 121.3798 118.7769 119.8431 120.5167 119.706 119.7772 119.365 119.0092 121.6257 119.1399 120.3562 120.5039 120.3262 119.4805 120.1933 121.4036 118.7926 119.8038 119.0554 120.3829 120.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 9 8 8 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 30 30 10 10 30 30 14 14 31 31 13 13 31 31 4 4 4 25 25 25 26 26 26 1 1 4 4 9 9 29 29 5 5 16 16 5 5 15 15 6 6 20 20 6 6 19 19 12 12 32 32 12 12 33 33 15 15 34 34 16 16 35 35 14 14 36 36 14 14 37 37 19 19 39 39 20 20 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 8 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 27 28 4 11 8 25 26 8 25 26 1 11 1 11 2 5 2 5 2 4 2 4 15 16 15 16 3 11 3 11 19 20 19 20 1 27 28 1 27 28 1 27 28 13 29 13 29 3 6 3 6 17 32 17 32 18 33 18 33 22 36 22 36 23 37 23 37 21 34 21 34 21 35 21 35 18 38 18 38 17 38 17 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 25.3022 -94.1811 146.5447 -14.5633 166.4312 17.6243 -101.2677 135.7645 -167.3021 73.8058 -49.1619 -2.6977 176.2567 -177.7496 1.2047 176.4753 -3.6762 -9.1631 170.6854 -3.3547 176.7994 174.1684 -5.6776 179.3266 -0.8535 1.721 -178.4591 0.323 -179.7663 -179.7749 0.1359 179.7243 -0.2599 -0.1784 179.8375 -25.1583 91.9467 -141.7557 93.298 -149.597 -23.2994 -143.6937 -26.5887 99.7089 -2.5716 178.3326 178.6226 -0.4732 0.5763 -179.3308 179.6337 -0.2734 179.7876 -0.1968 -0.0402 179.9755 -179.6702 0.597 0.1445 -179.5883 -179.9584 0.021 0.0265 -179.9942 179.9433 -0.0258 -0.0405 179.9903 -0.0805 179.9432 179.9038 -0.0724 -0.1319 179.9882 179.5963 -0.2836 0.0943 -179.9804 -179.9296 -0.0043 0.0125 -179.9127 179.8911 -0.0341 -0.0021 179.9946 -179.9814 0.0153 0.0311 -179.981 -180.0006 -0.0127 -0.008 179.9994 179.9954 0.0028 -0.0067 179.9859 -179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176509 0.000000 3.204448 5.153649 0.000000 2.287822 2.299059 4.495038 0.000000 4.665241 2.326319 6.642267 2.397766 0.000000 3.893123 4.790894 2.309971 4.755286 6.688582 0.000000 2.402295 3.685550 5.301063 1.493499 2.904972 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7.778188 7.435856 4.980331 8.029799 2.456567 9.502195 11.410834 1.408876 2.837392 0.000000 8.138301 4.263363 9.597990 5.859489 3.778749 8.754720 6.590248 7.995967 6.965634 4.476921 7.152093 2.442406 8.545766 10.050824 2.811961 1.412018 2.438138 0.000000 6.773343 6.596665 4.391019 7.249686 8.785469 2.427560 8.496456 8.185140 6.109060 7.419516 4.773740 9.549560 3.789325 1.424209 10.943741 9.169773 11.875238 10.275556 0.000000 5.731515 7.131167 2.906484 6.962548 8.968121 2.500995 7.894247 7.173799 5.582917 7.590109 4.528083 10.018731 3.088992 1.423216 11.327851 9.979066 12.457010 11.253596 2.457614 0.000000 8.851174 5.338366 10.591646 6.559296 4.266512 9.946720 7.020096 8.504504 7.804022 5.277391 8.175329 2.840663 9.614564 11.279681 2.447864 2.463584 1.414405 1.413248 11.580005 12.432112 0.000000 7.971336 8.003906 5.386291 8.610788 10.191641 3.728776 9.815109 9.405762 7.420081 8.823166 6.112565 10.955035 5.003896 2.459726 12.350091 10.550320 13.270409 11.626787 1.408677 2.836864 12.946420 0.000000 7.112146 8.444735 4.267917 8.370782 10.347423 3.769719 9.301676 8.545791 6.994305 8.964596 5.920850 11.362560 4.495848 2.447037 12.688802 11.254680 13.789343 12.492428 2.813090 1.411484 13.707834 2.438264 0.000000 8.128956 8.842640 5.347291 9.117659 10.913096 4.262805 10.185789 9.576207 7.813450 9.526435 6.607900 11.801635 5.300424 2.846364 13.171544 11.528267 14.178767 12.678573 2.449417 2.464053 13.959822 1.415034 1.413991 0.000000 2.946263 4.178031 5.622471 2.151139 2.983400 6.593456 1.108180 2.207158 3.015569 3.001081 4.278633 4.298004 5.410748 7.904788 4.755632 5.453744 6.151378 6.698986 8.976469 8.373876 7.009666 10.288058 9.769873 10.655453 0.000000 3.291626 4.048302 5.993408 2.152808 2.719242 6.885465 1.104344 2.194304 3.246755 2.850465 4.522535 3.974883 5.728495 8.227027 4.422345 5.127170 5.798800 6.345007 9.269657 8.741988 6.642982 10.602929 10.147674 11.009852 1.811769 0.000000 2.113336 5.032047 4.565948 2.890903 4.700260 6.063444 2.207939 1.104710 2.873044 4.157221 4.060946 6.054225 4.740808 7.198958 6.731619 6.966610 8.099219 8.291874 8.430423 7.381351 8.804292 9.623309 8.724951 9.764866 3.086228 2.396861 0.000000 2.092609 5.611106 4.721487 3.266271 5.039344 6.450913 2.229036 1.099175 3.204480 4.622930 4.461254 6.441055 5.055165 7.547351 6.988237 7.488399 8.395924 8.811959 8.840099 7.621297 9.225861 10.003934 8.952483 10.064631 2.434643 2.847005 1.810196 0.000000 3.386390 2.140748 3.401169 2.719765 4.123500 2.567330 4.144108 4.406830 2.086054 2.741901 1.092170 5.042743 2.233394 3.973822 6.391418 5.012398 7.470921 6.337860 4.686125 4.996768 7.457145 6.085849 6.323197 6.798941 4.659564 4.823040 4.799780 5.285981 0.000000 4.511147 3.237909 6.888574 2.479331 1.020695 7.190943 2.356824 3.892199 3.897384 2.084775 4.870472 2.068462 6.294882 8.602958 2.507028 3.377278 3.913675 4.510709 9.425271 9.378495 4.739014 10.819884 10.778794 11.447159 2.336482 2.119416 4.358700 4.506221 4.747184 0.000000 4.759808 4.097588 3.231355 4.799830 6.255770 1.022607 6.133281 6.062264 3.811489 4.888918 2.443825 7.057440 2.076162 2.072102 8.442309 6.787219 9.424685 7.986029 2.530926 3.379287 9.231604 3.936769 4.519139 4.757081 6.629714 6.868469 6.373608 6.834603 2.161925 6.904853 0.000000 6.753122 4.885708 9.134878 4.722830 2.629942 9.271158 4.489016 5.995073 6.143081 4.026404 7.028789 2.188527 8.482222 10.686774 1.098610 3.452857 2.173034 3.910562 11.388723 11.549161 3.440459 12.794976 12.936703 13.523710 4.272641 3.974856 6.364627 6.475494 6.743482 2.260544 8.864368 0.000000 6.353069 2.188076 7.507403 4.192325 2.762065 6.578795 5.266704 6.486286 5.064337 2.783664 5.060853 2.175606 6.411741 7.878197 3.442996 1.090660 3.928012 2.186490 8.149681 9.076904 3.455267 9.519246 10.317038 10.530942 5.550752 5.260853 6.794463 7.395299 4.189616 3.758762 5.818506 4.351488 0.000000 9.085221 6.408225 11.261473 6.914297 4.593192 11.041264 6.910527 8.425296 8.303227 5.915543 8.984182 3.445301 10.458922 12.434098 2.169159 3.932841 1.095483 3.435439 12.932521 13.447687 2.182312 14.330483 14.793556 15.217131 6.720399 6.377319 8.738807 8.956450 8.480016 4.590119 10.468152 2.491454 5.023437 0.000000 8.799119 4.692773 9.996942 6.568008 4.669168 8.912188 7.442652 8.786574 7.547221 5.153755 7.553395 3.430293 8.872914 10.134086 3.907679 2.164271 3.433035 1.095734 10.208029 11.406943 2.176946 11.512961 12.579530 12.644715 7.601123 7.249857 9.060581 9.647825 6.640754 5.484224 8.063995 5.006286 2.505310 4.344971 0.000000 6.955094 6.081842 4.900504 7.074907 8.357902 2.637126 8.422304 8.305440 6.092628 7.035451 4.724398 8.984972 4.048405 2.187451 10.392738 8.472979 11.233311 9.498098 1.098306 3.452915 10.836425 2.174253 3.911394 3.442497 8.894520 9.144127 8.569724 9.039317 4.386581 9.083026 2.289341 10.924779 7.424146 12.306713 9.350583 0.000000 5.019521 7.058621 2.182116 6.533287 8.684075 2.741505 7.301270 6.430424 5.109473 7.339617 4.261891 9.837791 2.788299 2.173076 11.087509 9.951185 12.288515 11.281445 3.441585 1.091124 12.385919 3.927897 2.190434 3.458747 7.774692 8.162360 6.629034 6.786958 4.944388 8.986605 3.745221 11.209119 9.121984 13.238534 11.536537 4.347781 0.000000 9.943908 6.352575 11.642273 7.650980 5.361257 10.910112 8.106978 9.593573 8.883689 6.356820 9.213869 3.935562 10.639094 12.217787 3.441119 3.454075 2.182806 2.183339 12.445162 13.405316 1.094905 13.791140 14.656705 14.850838 8.079266 7.705166 9.878314 10.307976 8.457203 5.812317 10.155774 4.345091 4.359763 2.519868 2.514295 11.654244 13.398028 0.000000 8.923699 8.564089 6.421163 9.394457 10.820192 4.595882 10.661519 10.343122 8.276844 9.478457 6.935959 11.477220 5.940011 3.448502 12.883375 10.952821 13.721156 11.940739 2.169112 3.932796 13.294030 1.095960 3.435823 2.182504 11.127866 11.423889 10.561886 10.978348 6.776303 11.509423 4.617604 13.399097 9.896200 14.795335 11.729678 2.493480 5.023787 14.082247 0.000000 7.524199 9.292923 4.693825 9.004876 11.085916 4.658941 9.812329 8.919705 7.592553 9.717312 6.637849 12.168158 5.170106 3.435130 13.462606 12.143241 14.610013 13.413567 3.909263 2.164335 14.596257 3.433594 1.096186 2.177565 10.267282 10.667046 9.070352 9.224842 7.157861 11.445970 5.490009 13.645001 11.235977 15.591897 13.546546 5.007568 2.511801 15.567651 4.345656 0.000000 9.171525 9.923685 6.361061 10.208991 12.006423 5.358016 11.261848 10.616044 8.896443 10.620244 7.700910 12.884050 6.380013 3.941687 14.257401 12.585083 15.252220 13.714055 3.442839 3.455148 15.008400 2.184008 2.184975 1.095327 11.725553 12.088110 10.788825 11.074688 7.890417 12.541876 5.831801 14.616557 11.577202 16.294470 13.647256 4.347555 4.364947 15.884725 2.520205 2.515779 0.000000 0.4784088 0.0835881 0.0713410 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 12160 LenP2D= 37525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.71D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.15364715417 -1083.89842152685 0.255225627319 -1084.47886689702 -0.580445370173 -1084.58120977732 -0.102342880299 -1084.63358937780 -0.052379600481 -1084.64082878108 -0.007239403279 -1084.64198132039 -0.001152539306 -1084.64206938382 -0.000088063431 -1084.64209096553 -0.000021581712 -1084.64208814503 0.000002820506 -1084.64208756654 0.000000578489 -1084.64208859057 -0.000001024038 -1084.64208863183 -0.000000041252 -1084.64208866402 -0.000000032190 -1084.64208866719 -0.000000003172 -1084.64208866726 -0.000000000071 -1084.64208866729 -0.000000000029 -1084.64208867 17 1.080313164800e+03 -6.200114697559e+03 2.200013279486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48497665e+00 1.15833123e+00 1.44535688e+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 37 38 39 40 41 8 8 8 7 7 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 1 1 0.012030676 0.003412919 0.000398827 0.022042466 -0.063274699 -0.013914183 0.029246351 0.048565691 -0.048816542 -0.006474601 0.005969167 0.002857438 0.004837484 -0.005713718 -0.001445641 0.005441844 0.000400052 -0.004186510 -0.012702216 -0.006935038 -0.001314384 0.009731365 0.008247083 0.000635267 -0.018396212 -0.002235054 0.000551528 -0.015378481 0.065730193 0.013613681 -0.003659450 -0.026841900 -0.008882949 0.012653119 0.019022270 0.002716168 -0.016548667 -0.043485311 0.051161959 -0.019017979 -0.000537034 0.002621196 0.001384881 -0.000935384 -0.000222496 0.013142812 -0.010488824 -0.001588274 -0.010586902 0.004901440 0.000846002 -0.000649855 -0.007961322 -0.000969634 -0.001391660 0.001256157 -0.001030319 -0.003092493 0.012115700 -0.011339291 -0.008730579 -0.008271528 -0.000784504 0.003105158 -0.007997602 0.007407427 0.007306963 0.002175781 -0.003364555 0.010724413 -0.000962427 -0.000975028 0.001754184 0.000179983 -0.002662768 0.002088977 0.000230315 0.001920169 -0.005315277 0.002450018 0.003525823 -0.005641673 0.003811377 -0.000206807 -0.001434001 0.006142103 0.004723727 0.001602015 0.000921439 0.000449520 -0.002056697 0.002571091 -0.001177697 0.000130837 0.007583932 0.001058968 -0.003639396 0.003492010 0.000527876 -0.003537534 0.001422078 0.000268860 0.000753778 -0.002915385 -0.000401787 -0.005747579 -0.003290455 0.004181346 0.000034331 -0.003194768 0.003340275 -0.004175410 -0.002975319 -0.000261528 0.001597129 -0.003277790 0.002909992 0.002250864 0.002184890 -0.002533512 0.006317015 -0.001492129 0.000362358 0.065730193 0.014057854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.66442058309 -1084.66447595974 -0.000055376644 -1084.66444209462 0.000033865118 -1084.66443761324 0.000004481380 -1084.66444317010 -0.000005556861 -1084.66444320779 -0.000000037692 -1084.66444325546 -0.000000047668 -1084.66444326824 -0.000000012783 -1084.66444326872 -0.000000000473 -1084.66444326878 -0.000000000058 -1084.66444326876 0.000000000016 -1084.66444327 11 1.079420742235e+03 -6.169999738747e+03 2.185381190686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.815800 -18.758221 -18.714142 -14.076930 -14.064700 -14.024572 -10.058783 -10.017546 -9.992425 -9.988992 -9.988900 -9.970177 -9.941036 -9.922987 -9.920045 -9.915376 -9.912661 -9.909784 -9.897381 -9.896907 -9.896518 -9.891962 -9.889611 -9.883328 -1.020346 -0.986308 -0.928247 -0.895866 -0.874003 -0.844735 -0.782234 -0.757697 -0.751907 -0.703533 -0.688115 -0.684044 -0.663057 -0.657510 -0.631719 -0.614931 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13244 0.85919 0.96035 0.90351 1.14269 0.96657 1.29400 0.33853 0.17847 0.44198 1.13250 0.85921 0.96980 0.86679 1.25347 1.06679 1.06876 0.40585 0.26186 0.40362 1.13251 0.85919 0.97271 0.85914 1.25089 1.09686 1.03232 0.38728 0.27517 0.39124 1.15916 0.83106 0.81701 0.72949 0.94851 0.94188 1.20024 0.14623 0.10009 0.44225 1.15909 0.83116 0.81713 0.76388 0.96438 0.99037 1.17617 0.12209 0.20283 0.47972 1.15915 0.83109 0.82240 0.76482 0.97079 0.97916 1.16491 0.15038 0.15131 0.49092 1.17430 0.81423 0.73348 0.64982 0.91878 0.76271 0.96419 0.13309 0.05155 0.21899 1.17441 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-0.000011357 -0.000002535 -0.000001406 0.000010869 0.000002079 -0.000001296 0.000003596 -0.000002516 -0.000002048 0.000005161 0.000002533 0.000002485 0.000000206 -0.000000136 0.000003018 0.000000467 0.000000126 0.000001903 -0.000003859 0.000002645 -0.000002700 -0.000003929 0.000001093 0.000004506 0.000001720 -0.000002800 0.000000498 0.000000173 -0.000002090 -0.000002102 -0.000001025 -0.000004275 -0.000002385 0.000000952 306.2108999999998 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291911 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21500.inp" -scrdir="/scratch/" chk=000291911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291911 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 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 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| 0.000041 0.000011 0.035037 0.008217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.915460e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.5333748054 274 644 274 85 85 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 41 41 41 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 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276051 0.000000 2.849680 5.341186 0.000000 2.296574 2.355256 4.431526 0.000000 4.614925 2.352710 6.675112 2.355045 0.000000 4.370303 4.677742 2.356126 4.900144 6.658247 0.000000 2.391198 3.730035 5.121541 1.487770 2.820440 6.087716 0.000000 1.485092 4.665858 4.283981 2.348250 4.276517 5.768634 1.542720 0.000000 1.399865 2.927747 3.000112 1.431822 3.715907 3.693682 2.396084 2.341063 0.000000 3.663764 1.264675 5.387667 1.419357 1.398561 5.269608 2.573835 3.724273 2.528270 0.000000 2.442138 2.895351 2.449687 2.514812 4.449526 2.389568 3.727237 3.648947 1.368437 3.084402 0.000000 6.018813 2.978101 7.917819 3.734316 1.428074 7.607998 4.221921 5.690888 5.030792 2.535427 5.577073 0.000000 2.984778 4.297258 1.270616 3.875139 5.920334 1.414612 4.886233 4.412295 2.518598 4.560827 1.476971 7.050417 0.000000 5.512157 6.059516 2.988564 6.287101 8.075175 1.418016 7.413691 6.950403 5.022150 6.687022 3.772843 9.005198 2.555126 0.000000 6.947132 4.376330 9.095550 4.749928 2.424559 8.954739 4.855049 6.377793 6.134647 3.764613 6.837924 1.421951 8.312856 10.360545 0.000000 6.733573 2.899966 8.214771 4.463710 2.511833 7.492612 5.280845 6.646109 5.553847 3.070034 5.776175 1.419765 7.192803 8.829005 2.456630 0.000000 8.316225 5.374830 10.357208 6.082164 3.729106 10.026868 6.260043 7.778188 7.435856 4.980330 8.029799 2.456567 9.502195 11.410834 1.408876 2.837392 0.000000 8.138301 4.263362 9.597990 5.859489 3.778749 8.754720 6.590248 7.995967 6.965633 4.476921 7.152092 2.442406 8.545765 10.050824 2.811961 1.412018 2.438138 0.000000 6.773343 6.596666 4.391019 7.249687 8.785469 2.427560 8.496457 8.185140 6.109060 7.419517 4.773740 9.549560 3.789325 1.424208 10.943742 9.169773 11.875238 10.275557 0.000000 5.731516 7.131167 2.906484 6.962548 8.968121 2.500995 7.894247 7.173799 5.582917 7.590110 4.528084 10.018730 3.088992 1.423216 11.327852 9.979065 12.457010 11.253596 2.457613 0.000000 8.851173 5.338366 10.591646 6.559295 4.266512 9.946720 7.020096 8.504504 7.804022 5.277391 8.175329 2.840663 9.614563 11.279680 2.447863 2.463584 1.414405 1.413248 11.580005 12.432112 0.000000 7.971337 8.003905 5.386291 8.610788 10.191640 3.728776 9.815109 9.405762 7.420081 8.823166 6.112564 10.955034 5.003896 2.459725 12.350091 10.550319 13.270408 11.626786 1.408677 2.836864 12.946420 0.000000 7.112146 8.444735 4.267917 8.370782 10.347422 3.769719 9.301676 8.545791 6.994305 8.964596 5.920849 11.362559 4.495848 2.447037 12.688802 11.254680 13.789342 12.492427 2.813089 1.411484 13.707833 2.438263 0.000000 8.128956 8.842640 5.347291 9.117659 10.913096 4.262804 10.185789 9.576207 7.813449 9.526436 6.607900 11.801635 5.300424 2.846363 13.171544 11.528267 14.178767 12.678572 2.449416 2.464053 13.959822 1.415034 1.413990 0.000000 2.946262 4.178031 5.622471 2.151139 2.983399 6.593457 1.108180 2.207159 3.015569 3.001081 4.278633 4.298003 5.410748 7.904788 4.755632 5.453744 6.151377 6.698985 8.976470 8.373876 7.009665 10.288057 9.769873 10.655453 0.000000 3.291626 4.048302 5.993408 2.152808 2.719241 6.885465 1.104344 2.194305 3.246755 2.850464 4.522535 3.974882 5.728495 8.227027 4.422345 5.127170 5.798799 6.345006 9.269657 8.741989 6.642982 10.602929 10.147674 11.009852 1.811769 0.000000 2.113334 5.032047 4.565948 2.890903 4.700260 6.063444 2.207939 1.104710 2.873044 4.157221 4.060946 6.054225 4.740808 7.198958 6.731620 6.966610 8.099219 8.291874 8.430423 7.381351 8.804292 9.623309 8.724950 9.764866 3.086228 2.396862 0.000000 2.092609 5.611106 4.721487 3.266270 5.039344 6.450913 2.229036 1.099174 3.204480 4.622930 4.461254 6.441055 5.055165 7.547351 6.988237 7.488399 8.395924 8.811959 8.840100 7.621298 9.225861 10.003934 8.952483 10.064630 2.434643 2.847006 1.810195 0.000000 3.386390 2.140749 3.401170 2.719765 4.123500 2.567330 4.144108 4.406829 2.086053 2.741901 1.092169 5.042742 2.233394 3.973822 6.391419 5.012398 7.470921 6.337860 4.686125 4.996768 7.457145 6.085849 6.323197 6.798941 4.659563 4.823040 4.799779 5.285980 0.000000 4.511147 3.237908 6.888574 2.479330 1.020694 7.190943 2.356824 3.892199 3.897383 2.084774 4.870471 2.068462 6.294881 8.602958 2.507028 3.377278 3.913676 4.510708 9.425270 9.378494 4.739014 10.819883 10.778794 11.447159 2.336481 2.119416 4.358700 4.506221 4.747184 0.000000 4.759808 4.097587 3.231356 4.799830 6.255769 1.022607 6.133281 6.062264 3.811488 4.888918 2.443825 7.057439 2.076161 2.072102 8.442309 6.787218 9.424685 7.986028 2.530927 3.379287 9.231603 3.936769 4.519139 4.757081 6.629714 6.868469 6.373607 6.834603 2.161925 6.904852 0.000000 6.753122 4.885707 9.134878 4.722830 2.629942 9.271158 4.489016 5.995073 6.143081 4.026403 7.028789 2.188527 8.482221 10.686774 1.098610 3.452857 2.173034 3.910562 11.388723 11.549161 3.440459 12.794975 12.936702 13.523709 4.272640 3.974855 6.364627 6.475493 6.743482 2.260544 8.864367 0.000000 6.353069 2.188076 7.507403 4.192325 2.762065 6.578796 5.266704 6.486286 5.064337 2.783664 5.060853 2.175605 6.411741 7.878197 3.442996 1.090660 3.928012 2.186489 8.149682 9.076905 3.455266 9.519246 10.317038 10.530942 5.550752 5.260853 6.794463 7.395299 4.189616 3.758761 5.818506 4.351487 0.000000 9.085221 6.408225 11.261474 6.914296 4.593192 11.041265 6.910527 8.425296 8.303228 5.915542 8.984182 3.445301 10.458922 12.434099 2.169159 3.932842 1.095483 3.435439 12.932522 13.447687 2.182312 14.330483 14.793556 15.217131 6.720399 6.377319 8.738808 8.956450 8.480016 4.590119 10.468152 2.491455 5.023436 0.000000 8.799119 4.692773 9.996942 6.568008 4.669168 8.912188 7.442652 8.786573 7.547220 5.153754 7.553394 3.430292 8.872913 10.134086 3.907679 2.164271 3.433035 1.095734 10.208028 11.406943 2.176946 11.512961 12.579528 12.644715 7.601122 7.249856 9.060581 9.647825 6.640753 5.484224 8.063994 5.006285 2.505309 4.344971 0.000000 6.955094 6.081841 4.900504 7.074907 8.357901 2.637126 8.422304 8.305439 6.092627 7.035451 4.724397 8.984971 4.048404 2.187450 10.392738 8.472978 11.233311 9.498098 1.098307 3.452915 10.836424 2.174253 3.911393 3.442497 8.894519 9.144127 8.569724 9.039316 4.386581 9.083025 2.289341 10.924779 7.424146 12.306713 9.350582 0.000000 5.019522 7.058621 2.182116 6.533287 8.684074 2.741505 7.301269 6.430424 5.109473 7.339617 4.261891 9.837791 2.788299 2.173076 11.087509 9.951184 12.288515 11.281444 3.441585 1.091125 12.385918 3.927897 2.190435 3.458747 7.774692 8.162360 6.629033 6.786958 4.944387 8.986604 3.745221 11.209119 9.121984 13.238534 11.536536 4.347781 0.000000 9.943908 6.352575 11.642274 7.650980 5.361258 10.910112 8.106978 9.593573 8.883690 6.356821 9.213869 3.935563 10.639094 12.217788 3.441119 3.454075 2.182806 2.183339 12.445163 13.405316 1.094906 13.791140 14.656704 14.850838 8.079266 7.705166 9.878315 10.307976 8.457203 5.812317 10.155773 4.345091 4.359763 2.519869 2.514295 11.654244 13.398028 0.000000 8.923700 8.564090 6.421163 9.394457 10.820192 4.595882 10.661520 10.343122 8.276844 9.478458 6.935959 11.477220 5.940012 3.448501 12.883376 10.952821 13.721156 11.940739 2.169112 3.932795 13.294030 1.095960 3.435822 2.182504 11.127866 11.423889 10.561885 10.978348 6.776303 11.509423 4.617604 13.399097 9.896201 14.795336 11.729678 2.493481 5.023788 14.082247 0.000000 7.524200 9.292923 4.693825 9.004876 11.085915 4.658941 9.812330 8.919704 7.592552 9.717312 6.637849 12.168157 5.170107 3.435130 13.462606 12.143240 14.610013 13.413567 3.909262 2.164335 14.596257 3.433594 1.096187 2.177565 10.267282 10.667046 9.070351 9.224842 7.157861 11.445969 5.490009 13.645000 11.235977 15.591897 13.546545 5.007569 2.511802 15.567651 4.345656 0.000000 9.171525 9.923685 6.361061 10.208991 12.006422 5.358016 11.261848 10.616044 8.896443 10.620244 7.700910 12.884049 6.380013 3.941687 14.257401 12.585082 15.252220 13.714055 3.442838 3.455147 15.008400 2.184008 2.184975 1.095327 11.725553 12.088110 10.788824 11.074688 7.890417 12.541876 5.831801 14.616556 11.577202 16.294470 13.647255 4.347555 4.364947 15.884725 2.520204 2.515780 0.000000 C18H17N3O3 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 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,21,22,23,17,18,19,20,15,16,7,8,11,14,12,13,9,10,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:41OO1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s1s4;s2s4s5;s9;s5;s3s6s11;s6;s12;s12;s15;s16;s14;s14;s17s18;s19;s20;s22s23;s7;s7;s8;s8;s11;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4784088 0.0835881 0.0713410 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= 15931 NPrTT= 82365 LenC2= 12160 LenP2D= 37525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.71D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.17052545474 -1083.16039921936 1.010126235384 -1084.09530361859 -0.934904399228 -1084.57107775469 -0.475774136105 -1084.56108800912 0.009989745575 -1084.63596172244 -0.074873713322 -1084.66263064379 -0.026668921353 -1084.66417551034 -0.001544866550 -1084.66440241986 -0.000226909521 -1084.66443737924 -0.000034959378 -1084.66444149364 -0.000004114396 -1084.66442973341 0.000011760228 -1084.66443276923 -0.000003035823 -1084.66443046835 0.000002300881 -1084.66443463079 -0.000004162437 -1084.66443476984 -0.000000139049 -1084.66443477557 -0.000000005728 -1084.66443477576 -0.000000000193 -1084.66443477582 -0.000000000060 -1084.66443477584 -0.000000000018 -1084.66443478 20 1.079420782801e+03 -6.169999814188e+03 2.185381221806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 8.97D+02 1.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.03D+02 3.07D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 7.75D-01 9.00D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.71D-04 1.23D-03. 103 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 7.73D-08 1.98D-05. 16 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.20D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.17D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.318 18.097 261.962 -3.280 -5.936 96.955 659.624 46.620 545.239 -10.038 -21.938 149.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4543.300S 2018-04-10T16:37:04.000+02:00 -18.81580 -18.75822 -18.71414 -14.07693 -14.06470 -14.02457 -10.05878 -10.01755 -9.99243 -9.98899 -9.98890 -9.97018 -9.94103 -9.92299 -9.92004 -9.91537 -9.91266 -9.90978 -9.89738 -9.89691 -9.89652 -9.89196 -9.88961 -9.88333 -1.02035 -0.98631 -0.92825 -0.89587 -0.87400 -0.84473 -0.78223 -0.75770 -0.75191 -0.70353 -0.68812 -0.68404 -0.66306 -0.65751 -0.63172 -0.61493 -0.58242 -0.57309 -0.55404 -0.54516 -0.53019 -0.51480 -0.49749 -0.49255 -0.49226 -0.47226 -0.45853 -0.44905 -0.43567 -0.42286 -0.41885 -0.41450 -0.40702 -0.39887 -0.39584 -0.39077 -0.38628 -0.37959 -0.37248 -0.37146 -0.36896 -0.35986 -0.35494 -0.33465 -0.33134 -0.32924 -0.31993 -0.31490 -0.31011 -0.30572 -0.28934 -0.28699 -0.25449 -0.25134 -0.23850 -0.23709 -0.21343 -0.21231 -0.19727 -0.18331 -0.17644 -0.06985 -0.04883 -0.04420 -0.02422 -0.01276 0.00164 0.00890 0.02130 0.04079 0.05619 0.06182 0.07526 0.08118 0.09374 0.10172 0.10504 0.11073 0.11910 0.11932 0.12231 0.13019 0.13289 0.14329 0.14571 0.14811 0.15796 0.16560 0.17268 0.17446 0.17901 0.18772 0.19318 0.19964 0.20333 0.20961 0.21412 0.21898 0.22336 0.23459 0.23961 0.24786 0.25384 0.26139 0.26408 0.27111 0.27339 0.27524 0.28019 0.28106 0.29123 0.29608 0.29908 0.30254 0.31195 0.31474 0.31965 0.32401 0.33079 0.33175 0.34219 0.34355 0.34659 0.35359 0.36093 0.36225 0.36848 0.37254 0.37640 0.37829 0.38628 0.38929 0.39089 0.39414 0.39927 0.40166 0.41114 0.41348 0.42352 0.42575 0.42786 0.42908 0.43731 0.44458 0.45066 0.45686 0.46911 0.47000 0.47149 0.48758 0.49167 0.49413 0.49924 0.50694 0.53634 0.56193 0.57221 0.57323 0.59197 0.59766 0.60518 0.60802 0.61354 0.61976 0.63532 0.63981 0.64632 0.65183 0.67052 0.68360 0.69547 0.72045 0.73596 0.74889 0.76597 0.77485 0.79756 0.80794 0.82254 0.83285 0.84389 0.85429 0.86457 0.87205 0.88970 0.90042 0.90934 0.91966 0.92371 0.93080 0.94761 0.95626 0.96165 0.97348 0.98461 1.00449 1.01681 1.02338 1.02819 1.03009 1.06695 1.07699 1.09073 1.10603 1.12513 1.13621 1.15322 1.16300 1.17675 1.18617 1.20903 1.22262 1.26848 1.28147 1.29710 1.32929 1.36598 1.38097 1.42363 1.43340 1.47759 1.49189 1.50684 1.70534 1.74342 1.76686 22.26605 22.31032 22.35303 22.38779 22.46921 22.53573 22.54391 22.54971 22.55830 22.56304 22.57341 22.62185 22.64635 22.66515 22.68944 22.72905 22.76007 22.78430 31.46353 31.50853 31.53075 41.51947 41.54124 41.58950 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 38 39 40 41 O O O N N 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 H H -0.217718 -0.288648 -0.257312 -0.315922 -0.506797 -0.484920 -0.421127 -0.324551 0.491363 0.276153 -0.508326 0.478994 0.215300 0.483255 -0.443914 -0.328541 -0.198630 -0.212266 -0.451156 -0.352791 -0.254332 -0.199212 -0.214878 -0.261513 0.254842 0.246093 0.238757 0.244341 0.282516 0.327344 0.301987 0.212829 0.306246 0.228175 0.228678 0.216396 0.309883 0.231660 0.221434 0.222054 0.224252 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 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.217718 -0.288648 -0.257312 -0.315922 -0.179454 -0.182933 0.079809 0.158547 0.491363 0.276153 -0.225810 0.478994 0.215300 0.483255 -0.231085 -0.022295 0.029545 0.016412 -0.234760 -0.042907 -0.022672 0.022222 0.007176 -0.037261 0.00000 3.06922617e+00 7.91580873e-01 -2.74997232e-03 4.26317866e+02 1.80970752e+01 2.61962229e+02 -3.27998782e+00 -5.93554853e+00 9.69552032e+01 -3.4661 -0.0006 -0.0004 0.0007 0.5851 4.4505 18.2798 24.2895 33.3432 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0150 24.2246 33.3277 36.8193 48.7257 76.9789 82.0809 94.6526 112.4492 121.8358 153.5731 179.9129 198.0246 219.0457 227.1524 253.4044 276.7019 287.1399 338.7766 354.6857 394.1007 406.4402 409.0279 474.8414 498.5997 511.1704 555.1329 565.1001 589.3253 598.7183 614.2578 615.9736 626.1762 674.7789 689.3719 694.7329 696.2053 710.3298 723.9227 760.1918 765.8703 767.4934 789.8615 838.1532 839.6673 843.6353 845.1391 852.6952 883.8335 914.3765 914.7059 944.1779 961.8599 969.3404 971.4071 982.7853 984.5247 998.9320 999.6426 1002.3146 1020.0771 1026.7411 1034.1796 1087.0437 1089.5494 1099.0464 1112.6876 1134.6942 1169.8691 1173.1158 1180.2680 1184.9466 1188.7125 1190.6129 1216.0514 1254.5615 1262.2254 1282.1924 1308.7909 1323.2875 1329.1799 1343.7740 1378.0278 1383.4548 1388.7123 1423.6478 1431.1742 1480.7916 1484.2466 1486.0758 1487.0251 1501.8007 1518.7464 1588.8728 1602.2158 1603.1724 1613.4454 1615.1056 1621.3607 1675.1449 2973.2285 3021.7345 3053.1907 3103.7135 3105.3385 3125.9225 3127.2095 3134.3415 3139.6515 3146.0443 3161.6605 3167.1453 3171.0572 3195.0803 3201.0976 3527.4350 3546.4899 4.2604 4.3306 5.3269 5.4622 6.1547 5.8398 5.7259 5.2271 4.1735 4.4497 5.8990 2.6015 6.2027 4.2648 4.8140 4.0934 7.1511 5.1347 6.9684 7.6222 9.1449 2.9160 2.9475 6.5229 2.2224 2.6370 6.0415 1.4690 5.6878 2.7253 6.4221 6.2528 1.7470 3.3170 7.4468 1.9837 1.9571 4.7998 5.7158 6.9588 1.6939 1.7355 6.5987 1.2824 1.3250 5.2376 1.4090 6.2285 1.8520 1.4371 1.4261 4.7357 3.5923 1.3433 1.3555 6.0291 6.1418 1.3103 1.3020 3.0749 3.5125 2.1222 2.6436 1.5686 1.5892 1.6547 2.3778 3.9046 1.0530 1.0548 1.3692 1.1405 1.2928 1.8208 1.3512 2.1277 2.2439 2.4137 1.4815 1.5053 1.4372 1.6641 2.4925 4.5952 3.4989 2.5015 2.3518 1.1088 2.3211 2.2040 1.1634 2.1452 1.9554 8.7412 5.8407 4.1306 5.0205 5.7137 5.5470 8.3386 1.0620 1.0676 1.0999 1.0891 1.0882 1.1040 1.0865 1.0867 1.0934 1.0932 1.0999 1.0999 1.0901 1.0949 1.0947 1.0762 1.0756 0.0008 0.0015 0.0035 0.0044 0.0086 0.0204 0.0227 0.0276 0.0311 0.0389 0.0820 0.0496 0.1433 0.1206 0.1463 0.1549 0.3226 0.2494 0.4712 0.5650 0.8368 0.2838 0.2905 0.8665 0.3255 0.4060 1.0970 0.2764 1.1639 0.5756 1.4277 1.3978 0.4036 0.8899 2.0851 0.5641 0.5589 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