Gaussian 09 GINC-KIMIK2035 CBGUSER 000223511 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17660.inp" -scrdir="/scratch/" chk=000223511.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 000223511 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 27 13 17 4 5 18 6 19 20 7 8 9 10 11 21 12 22 14 23 15 24 13 25 13 26 16 28 16 29 30 31 32 33 1.4466 0.9739 1.3781 1.4476 1.5448 1.5085 1.1144 1.5011 1.1085 1.1105 1.4073 1.3993 1.4037 1.4035 1.3891 1.0915 1.3986 1.094 1.3974 1.0874 1.3971 1.0896 1.4114 1.087 1.3994 1.0838 1.3984 1.0888 1.3986 1.0891 1.0877 1.0938 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 1 1 1 4 4 5 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 27 17 4 5 18 5 18 18 6 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 11 12 12 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 110.4866 117.8551 108.2449 105.6317 107.7715 112.5163 111.0324 111.3385 111.4965 109.5119 109.4741 110.8075 111.0446 104.2563 119.4322 120.6412 119.9265 120.1813 120.2543 119.5635 120.4438 119.9204 119.6348 120.7456 119.2707 119.9811 120.0797 120.1451 119.7749 120.1013 119.9295 119.9687 118.6456 121.8207 119.5332 118.3618 119.8637 121.7742 112.5238 125.6004 121.8757 120.2444 119.8252 119.9304 120.2377 119.8021 119.9602 119.7731 120.1183 120.1086 110.3389 101.8 110.3294 110.9903 111.9294 111.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 17 17 13 13 13 1 1 1 5 5 5 18 18 18 1 1 4 4 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 5 18 11 12 31 32 33 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 11 21 11 21 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 2 12 2 12 2 11 2 11 15 30 15 30 14 30 14 30 -69.371 169.9025 50.7938 179.1661 -0.9711 -61.6845 -179.5706 62.5161 158.318 35.3203 -78.4092 -85.3364 151.6659 37.9364 40.214 -82.7837 163.4868 -157.7721 22.3354 84.3284 -95.5642 -41.0555 139.0519 -86.6998 92.9601 35.555 -144.7851 150.9262 -29.4139 -179.5174 0.1252 0.3759 -179.9814 179.7451 -0.8443 -0.1469 179.2637 179.8295 -0.359 0.1672 179.9787 -179.8353 -0.0808 -0.1734 179.5812 -0.3614 179.8955 179.995 0.2519 -0.0851 179.7215 -179.4915 0.315 -0.0682 179.8793 -179.8804 0.0671 0.0804 -179.9142 -179.674 0.3313 179.995 0.1264 -0.2559 179.8755 -179.7545 0.0963 0.4429 -179.7064 -0.0258 179.9263 -179.9732 -0.0211 0.0197 -179.9324 -179.9857 0.0622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8107 LenP2D= 26799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.25D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00323 0.00490 0.00768 0.01061 0.01503 0.01582 0.01970 0.02006 0.02039 0.02052 0.02075 0.02085 0.02093 0.02100 0.02102 0.02106 0.02109 0.02112 0.02113 0.02118 0.02120 0.02142 0.02155 0.04092 0.05297 0.05530 0.05746 0.08088 0.09167 0.09942 0.10591 0.13137 0.15790 0.15931 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16089 0.16950 0.18699 0.20666 0.21993 0.21999 0.22030 0.22845 0.23489 0.23909 0.24110 0.24953 0.25245 0.25625 0.27148 0.28263 0.32163 0.32317 0.32601 0.32794 0.33664 0.33971 0.34176 0.34389 0.34446 0.34681 0.34852 0.34920 0.34949 0.35047 0.35091 0.35155 0.35582 0.38598 0.40550 0.41310 0.41597 0.41640 0.41733 0.44555 0.44971 0.45151 0.45390 0.45660 0.45903 0.46419 0.47834 0.49517 0.52269 RFO step: Lambda=-5.12320264D-08. 1 2 3 0.00226425 0.00000310 0.00000000 0.00000186 0.00000004 0.00000004 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 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 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 2.79144 1.87243 2.65741 2.76603 2.96277 2.87315 2.10075 2.87190 2.09864 2.08866 2.68078 2.67094 2.68308 2.67973 2.65896 2.07180 2.67046 2.06789 2.67011 2.07483 2.67054 2.07172 2.67773 2.06766 2.67829 2.06785 2.67317 2.07131 2.67248 2.07092 2.07081 2.09329 2.07887 2.09357 1.89887 2.04930 1.90602 1.86629 1.91826 1.97476 1.88672 1.91165 1.98328 1.87536 1.87841 1.90587 1.94175 1.87502 2.10688 2.10564 2.07025 2.10021 2.11508 2.06767 2.11149 2.09103 2.08066 2.11500 2.07300 2.09472 2.11076 2.08445 2.08792 2.10867 2.08280 2.09167 2.09087 2.11981 2.07249 2.08448 2.08522 2.11345 2.01316 2.17574 2.09426 2.09510 2.09355 2.09452 2.09789 2.09055 2.09475 2.08627 2.09814 2.09877 1.94429 1.83538 1.94502 1.91388 1.91025 1.91367 -0.92098 -3.06357 1.14601 3.12498 -0.00908 -1.06609 -3.13812 1.07291 2.99593 0.88551 -1.12905 -1.21091 2.96185 0.94730 0.90933 -1.20109 3.06754 -2.60501 0.56786 1.57903 -1.53129 -0.52712 2.64575 -1.43906 1.67979 0.65415 -2.51018 2.72081 -0.44353 -3.10327 0.03419 0.00767 -3.13806 3.10752 -0.06680 -0.00344 3.10542 3.11787 -0.03523 -0.00159 3.12849 -3.11916 0.01255 0.00010 3.13181 -0.00474 -3.14046 3.14096 0.00525 -0.00365 3.12862 -3.11211 0.02015 0.00184 3.13701 -3.12822 0.00694 0.00114 -3.14111 -3.13052 0.01042 -3.13696 -0.00252 -0.00109 3.13335 3.14039 0.00665 0.00828 -3.12546 -0.00057 3.13776 -3.13573 0.00260 -0.00090 -3.13923 3.14135 0.00302 -0.00006 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 -0.00012 0.00002 -0.00012 0.00012 -0.00002 0.00010 -0.00001 -0.00001 0.00005 -0.00007 -0.00002 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00016 -0.00018 0.00008 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00031 -0.00011 -0.00015 -0.00005 -0.00004 0.00002 0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00004 -0.00006 0.00002 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00005 0.00004 0.00004 0.00005 -0.00011 -0.00006 0.00003 -0.00018 -0.00015 0.00010 0.00010 0.00010 -0.00067 -0.00054 -0.00064 -0.00080 -0.00067 -0.00078 -0.00086 -0.00073 -0.00083 -0.00019 -0.00036 -0.00024 -0.00041 -0.00020 -0.00037 -0.00112 -0.00098 -0.00117 -0.00103 -0.00140 -0.00127 -0.00003 0.00003 0.00014 0.00020 0.00004 0.00008 -0.00013 -0.00008 0.00012 0.00022 -0.00002 0.00009 -0.00011 -0.00016 0.00003 -0.00002 -0.00004 -0.00001 -0.00010 -0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00005 -0.00009 -0.00016 -0.00005 -0.00006 0.00000 -0.00001 -0.00004 -0.00007 -0.00007 -0.00010 0.00005 0.00008 0.00005 0.00008 -0.00003 -0.00001 0.00004 0.00006 0.00005 0.00003 0.00006 0.00004 -0.00010 0.00003 -0.00001 0.00002 -0.00005 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00010 0.00004 -0.00004 0.00020 -0.00009 -0.00001 0.00014 0.00004 -0.00006 -0.00022 0.00002 0.00010 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00001 -0.00008 0.00007 -0.00005 0.00012 -0.00006 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00003 -0.00002 0.00002 0.00060 0.00040 0.00041 -0.00021 -0.00036 0.00015 0.00015 0.00015 0.00059 0.00075 0.00066 0.00070 0.00086 0.00076 0.00075 0.00091 0.00082 0.00060 0.00086 0.00058 0.00084 0.00057 0.00082 -0.00226 -0.00212 -0.00228 -0.00214 -0.00229 -0.00215 0.00011 0.00008 -0.00014 -0.00018 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-0.00011 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00012 -0.00003 0.00007 0.00003 0.00007 0.00049 0.00033 0.00044 -0.00040 -0.00051 0.00025 0.00025 0.00025 -0.00008 0.00022 0.00002 -0.00011 0.00019 -0.00001 -0.00011 0.00019 -0.00001 0.00041 0.00050 0.00034 0.00042 0.00036 0.00045 -0.00338 -0.00310 -0.00345 -0.00317 -0.00369 -0.00341 0.00008 0.00011 0.00000 0.00002 -0.00013 -0.00005 -0.00005 0.00003 0.00023 0.00030 -0.00004 0.00003 -0.00026 -0.00021 0.00002 0.00007 0.00005 0.00003 0.00003 0.00000 0.00004 -0.00003 -0.00004 -0.00011 0.00002 -0.00004 -0.00005 -0.00011 0.00003 0.00004 -0.00002 -0.00001 -0.00016 -0.00005 -0.00014 -0.00003 0.00013 0.00001 0.00020 0.00008 0.00002 -0.00007 0.00008 -0.00002 -0.00005 0.00005 -0.00006 0.00004 2.79119 1.87246 2.65727 2.76608 2.96260 2.87327 2.10078 2.87201 2.09866 2.08865 2.68081 2.67087 2.68301 2.67978 2.65890 2.07179 2.67048 2.06788 2.67011 2.07484 2.67048 2.07172 2.67776 2.06769 2.67828 2.06786 2.67315 2.07130 2.67249 2.07091 2.07081 2.09328 2.07885 2.09357 1.89890 2.04926 1.90608 1.86615 1.91830 1.97493 1.88663 1.91161 1.98341 1.87542 1.87866 1.90554 1.94162 1.87506 2.10689 2.10564 2.07024 2.10027 2.11503 2.06768 2.11146 2.09105 2.08066 2.11500 2.07305 2.09468 2.11078 2.08445 2.08791 2.10866 2.08284 2.09164 2.09095 2.11980 2.07242 2.08453 2.08508 2.11354 2.01314 2.17587 2.09415 2.09509 2.09352 2.09456 2.09790 2.09050 2.09478 2.08627 2.09814 2.09877 1.94426 1.83526 1.94500 1.91395 1.91027 1.91374 -0.92049 -3.06323 1.14645 3.12459 -0.00959 -1.06584 -3.13786 1.07316 2.99585 0.88572 -1.12903 -1.21102 2.96204 0.94728 0.90922 -1.20090 3.06753 -2.60459 0.56836 1.57936 -1.53086 -0.52676 2.64620 -1.44243 1.67669 0.65070 -2.51336 2.71711 -0.44695 -3.10318 0.03430 0.00767 -3.13803 3.10739 -0.06685 -0.00349 3.10545 3.11810 -0.03493 -0.00163 3.12853 -3.11942 0.01234 0.00012 3.13187 -0.00469 -3.14043 3.14099 0.00525 -0.00360 3.12859 -3.11215 0.02004 0.00186 3.13697 -3.12828 0.00683 0.00117 -3.14108 -3.13054 0.01040 -3.13713 -0.00257 -0.00123 3.13332 3.14051 0.00666 0.00848 -3.12538 -0.00054 3.13769 -3.13565 0.00258 -0.00095 -3.13918 3.14129 0.00306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.009849 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.862114e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 27 13 17 4 5 18 6 19 20 7 8 9 10 11 21 12 22 14 23 15 24 13 25 13 26 16 28 16 29 30 31 32 33 1.4772 0.9908 1.4062 1.4637 1.5678 1.5204 1.1117 1.5197 1.1106 1.1053 1.4186 1.4134 1.4198 1.4181 1.4071 1.0964 1.4131 1.0943 1.413 1.098 1.4132 1.0963 1.417 1.0942 1.4173 1.0943 1.4146 1.0961 1.4142 1.0959 1.0958 1.1077 1.1001 1.1079 -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 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 3 13 1 1 1 4 4 5 3 3 3 6 6 19 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 27 17 4 5 18 5 18 18 6 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 11 12 12 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 108.7971 117.4163 109.2071 106.9303 109.9081 113.1454 108.1011 109.5296 113.6338 107.4499 107.6252 109.1985 111.2543 107.4308 120.7153 120.6445 118.6166 120.3332 121.1854 118.469 120.9792 119.8072 119.2132 121.1804 118.7742 120.0188 120.9377 119.43 119.629 120.8181 119.3358 119.8437 119.798 121.456 118.7452 119.4317 119.4744 121.0917 115.3456 124.6608 119.9922 120.0404 119.9516 120.007 120.2002 119.7796 120.0202 119.5345 120.2144 120.2508 111.3994 105.1595 111.4417 109.6574 109.4491 109.6451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 17 17 13 13 13 1 1 1 5 5 5 18 18 18 1 1 4 4 18 18 3 3 19 19 20 20 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 5 18 11 12 31 32 33 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 10 9 10 9 10 11 21 11 21 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 2 12 2 12 2 11 2 11 15 30 15 30 14 30 14 -52.7683 -175.5294 65.6618 179.0483 -0.5204 -61.0825 -179.8008 61.4734 171.654 50.7357 -64.6897 -69.3801 169.7016 54.2762 52.1007 -68.8176 175.757 -149.256 32.5361 90.4716 -87.7364 -30.2017 151.5904 -82.4519 96.2449 37.4803 -143.8229 155.8907 -25.4125 -177.804 1.959 0.4397 -179.7973 178.0477 -3.8274 -0.1973 177.9276 178.6407 -2.0188 -0.0911 179.2495 -178.7146 0.7189 0.0059 179.4394 -0.2716 -179.9348 179.964 0.3008 -0.2089 179.2565 -178.3108 1.1546 0.1052 179.7372 -179.234 0.3979 0.0654 -179.9726 -179.3653 0.5967 -179.7348 -0.1444 -0.0625 179.5279 179.931 0.381 0.4744 -179.0756 -0.0325 179.7805 -179.6643 0.1488 -0.0518 -179.8648 179.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.248416 0.000000 1.446645 5.658158 0.000000 2.424604 6.400948 1.544848 0.000000 2.354690 4.150848 1.508547 2.539127 0.000000 3.727730 6.748396 2.517796 1.501074 3.273981 0.000000 3.648541 3.605248 2.518455 3.314599 1.407294 3.446060 0.000000 2.666009 3.707125 2.526983 3.425511 1.399345 4.429632 2.429723 0.000000 4.389838 7.926212 3.320617 2.518380 4.340551 1.403711 4.442490 5.583103 0.000000 4.701850 6.210666 3.378263 2.519123 3.556946 1.403503 3.298049 4.640227 2.425755 0.000000 4.750735 2.319810 3.800467 4.549198 2.427164 4.668910 1.389102 2.809312 5.726334 4.226688 0.000000 4.046456 2.470431 3.816074 4.642328 2.432138 5.453204 2.816484 1.398594 6.669194 5.360166 2.456916 0.000000 4.887878 1.378144 4.287404 5.079269 2.778902 5.529907 2.408607 2.402901 6.708215 5.165388 1.411393 1.399416 0.000000 5.722236 8.546438 4.551149 3.802167 5.367719 2.426816 5.152771 6.671261 1.397408 2.796596 6.308377 7.621046 7.444801 0.000000 5.964167 6.989323 4.593133 3.802490 4.758005 2.426627 4.208908 5.906709 2.796792 1.397093 4.990765 6.509389 6.095260 2.419531 0.000000 6.398018 8.130700 5.077621 4.306399 5.545373 2.805330 5.057254 6.812779 2.424230 2.424055 5.991175 7.555239 7.179889 1.398415 1.398622 0.000000 6.901990 1.447605 6.560235 7.304380 5.074116 7.843800 4.824256 4.268548 9.080997 7.368392 3.661913 2.872744 2.420562 9.799523 8.241974 9.424811 0.000000 2.078193 6.129351 1.114432 2.205512 2.177419 2.652967 2.729491 3.364133 3.028097 3.603179 4.080782 4.543099 4.804250 4.147157 4.582786 4.810793 7.148416 0.000000 2.498832 7.399118 2.181550 1.108469 3.436664 2.159641 4.351229 4.161829 2.695000 3.371396 5.605255 5.468806 6.057576 4.060327 4.536225 4.813815 8.222123 2.694441 0.000000 2.830742 6.042951 2.182573 1.110498 2.636393 2.164164 3.470116 3.156390 3.396140 2.674185 4.476504 4.246431 4.781257 4.556494 4.048299 4.819181 6.820926 3.102539 1.751621 0.000000 4.042634 4.468712 2.718020 3.333808 2.168909 3.030376 1.091486 3.417891 3.790701 2.864178 2.149504 3.907954 3.401870 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85950 0.94004 0.91580 1.16001 0.98520 1.31581 0.41155 0.23938 0.51435 1.13228 0.85939 0.94326 0.89128 1.00931 1.20339 1.23868 0.17286 0.40149 0.40980 1.17443 0.81395 0.74441 0.60847 0.90653 0.73794 0.91157 0.10620 0.05097 0.15738 1.17426 0.81405 0.72385 0.70766 0.89229 0.90388 0.89049 0.16653 0.21429 0.16069 1.17431 0.81395 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AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.389664 0.000000 1.477164 5.763993 0.000000 2.482722 6.513164 1.567829 0.000000 2.408669 4.244506 1.520405 2.577526 0.000000 3.849573 6.611402 2.584202 1.519744 3.197016 0.000000 3.688274 3.687570 2.554881 3.432410 1.418610 3.448061 0.000000 2.777130 3.765156 2.549510 3.403156 1.413401 4.236569 2.435321 0.000000 4.592282 7.624277 3.363393 2.550488 4.182260 1.419825 4.209626 5.400880 0.000000 4.792371 6.049772 3.496130 2.559753 3.534955 1.418053 3.499296 4.354796 2.438498 0.000000 4.817447 2.385661 3.852059 4.657525 2.459095 4.595339 1.407063 2.820031 5.421367 4.285122 0.000000 4.161511 2.500635 3.854902 4.643537 2.462291 5.225006 2.824709 1.413148 6.404309 5.020599 2.454462 0.000000 5.008324 1.406240 4.361394 5.157632 2.841463 5.370511 2.443215 2.444181 6.408787 4.984877 1.416992 1.417288 0.000000 5.937554 8.086321 4.620962 3.854573 5.188311 2.464774 4.886463 6.420456 1.412960 2.822410 5.907645 7.243697 7.016599 0.000000 6.093803 6.619579 4.718410 3.859695 4.681075 2.461971 4.288615 5.567305 2.819067 1.413187 4.883855 6.052297 5.742685 2.444043 0.000000 6.584197 7.632674 5.185135 4.370582 5.401665 2.851063 4.924314 6.495299 2.449221 2.451068 5.670851 7.094009 6.724487 1.414581 1.414215 0.000000 7.024909 1.463722 6.637297 7.356461 5.145737 7.632708 4.894455 4.301533 8.762117 7.056847 3.724836 2.889361 2.452659 9.312123 7.725824 8.843197 0.000000 2.129822 6.218021 1.111667 2.185615 2.162745 2.758695 2.687585 3.412109 3.062519 3.827337 4.076204 4.595504 4.856964 4.251746 4.832989 5.012289 7.234660 0.000000 2.625736 7.571136 2.176158 1.110553 3.497686 2.157072 4.405701 4.276790 2.707805 3.389103 5.691888 5.599416 6.196601 4.090023 4.569632 4.853776 8.381636 2.544706 0.000000 2.739303 6.305126 2.174650 1.105272 2.755892 2.179238 3.768384 3.126732 3.438528 2.706056 4.780475 4.297108 4.999290 4.621768 4.103717 4.890511 6.972816 3.082066 1.786151 0.000000 4.064419 4.550196 2.763436 3.513211 2.181894 3.202050 1.096351 3.431833 3.609502 3.397856 2.165089 3.921035 3.432778 4.137260 3.953885 4.295444 5.853843 2.483833 4.376071 4.111641 0.000000 2.427921 4.668804 2.738458 3.460348 2.164290 4.590539 3.423505 1.094282 5.779285 4.860453 3.913961 2.177545 3.437932 6.930052 6.182768 7.106562 4.965264 3.728229 4.136645 3.011244 4.331888 0.000000 4.383649 8.256355 3.378553 2.750178 4.490320 2.180224 4.675874 5.732859 1.097955 3.434679 5.998017 6.866851 6.976094 2.176211 3.916962 3.441530 9.375946 2.881847 2.523047 3.767516 4.050709 5.993329 0.000000 4.742480 5.442148 3.600402 2.763681 3.340243 2.176250 3.459342 3.818871 3.432800 1.096306 4.019700 4.342858 4.427101 3.918680 2.177371 3.442703 6.297630 4.194509 3.711957 2.487890 3.690516 4.292820 4.341610 0.000000 5.796495 2.564167 4.740238 5.481494 3.457659 5.177383 2.187195 3.914018 5.830394 4.749328 1.094160 3.437073 2.167092 6.081873 5.053062 5.725111 4.024369 4.792950 6.506868 5.685535 2.513244 5.007920 6.459450 4.599078 0.000000 4.784826 2.790795 4.720413 5.437581 3.445823 6.126929 3.918793 2.171662 7.368483 5.878649 3.453089 1.094261 2.192691 8.237225 6.933626 8.049398 2.585591 5.539449 6.336816 4.934196 5.015129 2.499094 7.820342 5.086508 4.347913 0.000000 0.990848 7.357746 2.026577 2.595717 3.275632 3.988882 4.485890 3.728268 4.542401 5.110617 5.701051 5.127395 5.967674 5.941012 6.386605 6.741885 8.001904 2.427908 2.302484 2.961732 4.701415 3.296272 4.140302 5.183337 6.643507 5.725870 0.000000 6.654807 8.995151 5.401374 4.727654 6.067383 3.454709 5.719111 7.359131 2.178149 3.918483 6.756664 8.207704 7.939060 1.096091 3.438847 2.180205 10.266148 4.867142 4.797636 5.574653 4.857614 7.859865 2.503025 5.014762 6.851220 9.224190 6.565623 0.000000 6.899996 6.518723 5.547403 4.734656 5.280144 3.450818 4.786970 5.994667 3.914935 2.176329 5.094774 6.257241 5.837173 3.438805 1.095882 2.179843 7.567469 5.749485 5.514224 4.799693 4.573960 6.657641 5.012829 2.503053 5.149049 7.061963 7.270768 4.347037 0.000000 7.658423 8.257970 6.243875 5.466397 6.387557 3.946885 5.774116 7.472679 3.443307 3.444885 6.383267 7.969459 7.473632 2.182211 2.182270 1.095825 9.497968 6.015937 5.928651 5.967074 5.093522 8.133066 4.347150 4.348479 6.278473 8.922133 7.819102 2.514206 2.514554 0.000000 6.807566 2.133708 6.632706 7.512308 5.193448 7.975974 5.118242 4.224917 9.098374 7.575327 4.089018 2.875863 2.775624 9.773319 8.371181 9.445038 1.107720 7.231067 8.470652 7.143869 6.116625 4.752815 9.603312 6.839104 4.514956 2.380394 7.788926 10.707980 8.327662 10.168169 0.000000 8.082358 2.048135 7.635903 8.342807 6.126467 8.510379 5.718610 5.368617 9.595153 7.846306 4.433528 3.962547 3.330369 10.038145 8.378813 9.479166 1.100092 8.174336 9.389080 7.982322 6.598218 6.061976 10.250755 7.107731 4.492617 3.679476 9.062181 10.970162 8.119549 10.044883 1.804744 0.000000 6.991331 2.134347 6.629098 7.149768 5.201748 7.453048 5.132012 4.227443 8.682409 6.790508 4.100984 2.875104 2.779113 9.255514 7.505389 8.727301 1.107870 7.355746 8.168328 6.618330 6.133288 4.763786 9.341439 5.913296 4.530833 2.378270 7.934132 10.264404 7.289656 9.403610 1.808775 1.804731 0.000000 0.7378786 0.2704591 0.2161968 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= 198 198 198 198 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8154 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.367666758329 -730.459622370539 -0.091955612210 -730.625185460575 -0.165563090035 -730.636936139975 -0.011750679401 -730.646007698378 -0.009071558403 -730.647278331653 -0.001270633275 -730.647302278212 -0.000023946558 -730.647310335622 -0.000008057411 -730.647374025295 -0.000063689672 -730.647374102170 -0.000000076875 -730.647374304073 -0.000000201904 -730.647374400231 -0.000000096157 -730.647374412738 -0.000000012507 -730.647374412998 -0.000000000261 -730.647374413055 -0.000000000056 -730.647374413066 -0.000000000011 -730.647374413 16 7.277269501291e+02 -3.955822469978e+03 1.370850937444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88913509e-01 -2.09458263e-01 -2.11132868e-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 8 8 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 0.016799849 -0.014141911 -0.006685108 0.007699027 0.009818323 0.003608037 0.000944235 -0.007486660 0.001111559 -0.003887020 0.001210908 -0.010903803 -0.008229585 -0.002049685 0.006404694 0.002066544 -0.004856202 -0.009337492 -0.006462661 0.001193654 0.004436026 -0.002423143 -0.008830866 -0.007367943 -0.000844276 -0.002277526 0.001567894 0.003082586 0.002684974 -0.003183175 -0.000031075 -0.001305142 -0.001040401 0.002621624 -0.000078665 -0.001758152 -0.004460781 0.009574368 0.008110699 -0.008821845 -0.003088181 0.006747069 0.003293320 0.010689631 -0.000784990 -0.005397050 0.007545613 0.004239962 0.000847395 0.011117761 0.007577305 -0.001172958 0.007323316 -0.001812741 -0.001473052 -0.001134727 0.004959292 0.001745443 -0.000339841 0.004616586 -0.001846457 0.000071257 0.002322602 -0.000627092 -0.000081378 0.001572799 -0.001578955 -0.006526448 -0.000239379 0.003154494 0.000226151 -0.002826209 0.001975058 0.003579914 0.001889518 0.005683328 -0.001571266 -0.003752260 -0.010815935 -0.008146777 0.000806164 -0.004272072 -0.000893099 0.002679569 0.001110450 0.004621920 -0.000557348 -0.003172902 0.003993057 0.002239521 0.005703690 -0.007384436 -0.000990964 0.006813246 -0.001755171 -0.004468803 0.001976572 -0.001702863 -0.009180528 0.016799849 0.005370613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.657684144886 -730.657736122562 -0.000051977676 -730.657669980940 0.000066141622 -730.657669700351 0.000000280589 -730.657670608513 -0.000000908162 -730.657670855859 -0.000000247346 -730.657670886101 -0.000000030242 -730.657670887892 -0.000000001792 -730.657670887999 -0.000000000107 -730.657670888046 -0.000000000046 -730.657670888038 0.000000000008 -730.657670888 11 7.269104225889e+02 -3.943235917230e+03 1.365020948520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.786375 -18.759923 -9.957072 -9.956797 -9.946917 -9.914939 -9.906353 -9.904974 -9.904931 -9.904888 -9.904589 -9.901974 -9.900751 -9.899628 -9.899340 -9.896676 -9.895390 -0.961334 -0.927939 -0.778339 -0.769392 -0.716507 -0.685689 -0.672590 -0.671238 -0.648323 -0.622314 -0.572690 -0.547540 -0.544854 -0.525857 -0.509628 -0.472649 -0.459576 -0.456978 -0.427103 -0.412226 -0.408661 -0.407485 -0.400875 -0.391851 -0.381675 -0.372015 -0.370431 -0.364532 -0.360075 -0.338572 -0.327192 -0.319110 -0.314985 -0.307376 -0.300888 -0.294398 -0.278522 -0.271273 -0.266770 -0.228959 -0.224426 -0.217937 -0.212908 -0.183812 -0.038869 -0.036750 -0.029534 -0.020590 0.042211 0.048788 0.083751 0.091959 0.095367 0.100042 0.102474 0.117850 0.122571 0.130059 0.135315 0.140558 0.146214 0.151453 0.156169 0.160906 0.170602 0.171778 0.176825 0.183900 0.185322 0.190740 0.196268 0.212619 0.220750 0.230446 0.235384 0.242709 0.251472 0.263481 0.271214 0.286271 0.291181 0.297678 0.302889 0.305198 0.317727 0.322093 0.328046 0.337397 0.346561 0.348283 0.352856 0.356339 0.367178 0.371282 0.374063 0.385431 0.387885 0.392852 0.397518 0.401561 0.412529 0.416859 0.418794 0.431874 0.435153 0.440012 0.448710 0.453958 0.467257 0.476893 0.488203 0.495662 0.523138 0.535716 0.553624 0.567768 0.579814 0.595472 0.605292 0.617716 0.630032 0.635910 0.647307 0.654553 0.671176 0.694160 0.700881 0.733220 0.737088 0.745700 0.768019 0.790242 0.794069 0.814865 0.831258 0.867406 0.905307 0.910490 0.917188 0.927728 0.930863 0.960868 0.974783 0.998877 1.002676 1.026199 1.045107 1.048400 1.056863 1.070276 1.091827 1.092305 1.121368 1.134810 1.147381 1.184476 1.194487 1.217245 1.237903 1.283260 1.301166 1.340497 1.361982 1.410350 1.479038 1.510966 1.728537 1.794850 22.284623 22.341621 22.515265 22.522244 22.543053 22.558670 22.588612 22.609224 22.644706 22.657788 22.678693 22.692284 22.729553 22.778597 22.796168 41.518851 41.565208 29.116555 29.118272 15.957196 15.959858 15.958380 15.955794 15.955962 15.954771 15.955915 15.956254 15.956153 15.954859 15.954312 15.954538 15.954882 15.954407 15.954553 2.538763 2.513502 1.486866 1.541748 1.558000 1.659289 1.602295 1.605457 1.656097 1.622318 1.645281 1.443685 1.430567 1.491514 1.513621 1.399749 1.124188 1.304541 1.427692 1.439691 1.313749 1.209244 1.359204 1.238349 1.268727 1.229216 1.228967 1.303511 1.310961 1.323718 1.098799 1.146430 1.574541 1.542153 1.423129 1.389596 1.954828 1.985655 1.569860 1.547255 1.324911 1.239589 1.601690 1.693602 1.383065 1.416311 1.383991 1.640356 1.471958 1.884864 1.546313 1.299455 1.297810 1.433759 1.273944 1.227038 1.320123 1.202705 1.545543 1.149425 1.243394 1.398920 1.453124 1.554646 1.398860 1.207227 1.505598 1.447713 1.441101 1.527531 1.527430 1.379244 1.224030 1.189581 1.122170 1.133321 1.253177 1.186822 1.264287 1.325254 1.445492 1.421609 1.744999 1.721358 1.579815 1.521257 1.493584 1.464210 1.904071 1.794833 1.959390 1.536079 1.698050 1.871038 1.650820 1.719170 1.669342 1.651848 2.028199 1.801292 1.923883 2.015933 1.732409 1.805749 1.935784 2.086899 1.893737 2.101870 1.844151 1.854130 1.877094 2.164996 1.882100 1.949300 2.084184 2.201867 2.089269 2.222013 2.122144 2.861106 3.047436 2.554912 2.131230 2.257276 2.089555 2.125776 2.178135 2.262517 2.738176 2.532298 2.409279 2.440252 2.714090 2.622891 2.590355 2.925484 3.057990 2.948237 3.011771 2.956494 2.809493 2.901734 2.941876 2.910910 3.023901 3.009780 2.583297 2.626189 2.888435 2.982568 2.743970 2.867942 2.740496 2.922632 2.615736 2.768572 2.689333 2.643500 2.688891 2.836253 2.757339 2.769924 2.952097 2.803444 2.909348 3.013050 4.768621 5.356238 57.411276 57.405841 57.395340 57.410389 57.406741 57.406641 57.408617 57.403164 57.399291 57.375512 57.396348 57.395795 57.398436 57.381712 57.383839 105.849003 105.841497 7.269104225889D+02 PT1891.500S Sun Dec 3 11:34:01 2017 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 O O 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 -0.473927 -0.261727 -0.211859 -0.647998 0.432957 0.498354 -0.377934 -0.380599 -0.427161 -0.388228 -0.392662 -0.369955 0.325154 -0.229224 -0.245319 -0.247678 -0.540803 0.228350 0.222421 0.239294 0.255105 0.277982 0.235628 0.258754 0.257846 0.243975 0.341299 0.227394 0.232398 0.232269 0.222733 0.242267 0.220894 0.00000 -9.91494 -9.90635 -9.90497 -9.90493 -9.90489 -9.90459 -9.90197 -9.90075 -9.89963 -9.89934 -9.89668 -9.89539 -0.96133 -0.92794 -0.77834 -0.76939 -0.71651 -0.68569 -0.67259 -0.67124 -0.64832 -0.62231 -0.57269 -0.54754 -0.54485 -0.52586 -0.50963 -0.47265 -0.45958 -0.45698 -0.42710 -0.41223 -0.40866 -0.40748 -0.40088 -0.39185 -0.38168 -0.37202 -0.37043 -0.36453 -0.36007 -0.33857 -0.32719 -0.31911 -0.31499 -0.30738 -0.30089 -0.29440 -0.27852 -0.27127 -0.26677 -0.22896 -0.22443 -0.21794 -0.21291 -0.18381 -0.03887 -0.03675 -0.02953 -0.02059 0.04221 0.04879 0.08375 0.09196 0.09537 0.10004 0.10247 0.11785 0.12257 0.13006 0.13531 0.14056 0.14621 0.15145 0.15617 0.16091 0.17060 0.17178 0.17683 0.18390 0.18532 0.19074 0.19627 0.21262 0.22075 0.23045 0.23538 0.24271 0.25147 0.26348 0.27121 0.28627 0.29118 0.29768 0.30289 0.30520 0.31773 0.32209 0.32805 0.33740 0.34656 0.34828 0.35286 0.35634 0.36718 0.37128 0.37406 0.38543 0.38788 0.39285 0.39752 0.40156 0.41253 0.41686 0.41879 0.43187 0.43515 0.44001 0.44871 0.45396 0.46726 0.47689 0.48820 0.49566 0.52314 0.53572 0.55362 0.56777 0.57981 0.59547 0.60529 0.61772 0.63003 0.63591 0.64731 0.65455 0.67118 0.69416 0.70088 0.73322 0.73709 0.74570 0.76802 0.79024 0.79407 0.81486 0.83126 0.86741 0.90531 0.91049 0.91719 0.92773 0.93086 0.96087 0.97478 0.99888 1.00268 1.02620 1.04511 1.04840 1.05686 1.07028 1.09183 1.09230 1.12137 1.13481 1.14738 1.18448 1.19449 1.21725 1.23790 1.28326 1.30117 1.34050 1.36198 1.41035 1.47904 1.51097 1.72854 1.79485 22.28462 22.34162 22.51527 22.52224 22.54305 22.55867 22.58861 22.60922 22.64471 22.65779 22.67869 22.69228 22.72955 22.77860 22.79617 41.51885 41.56521 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 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0.03391 0.24632 1.17434 0.81411 0.74890 0.54258 0.87784 0.87896 0.87192 0.07621 0.19976 0.17371 1.17431 0.81412 0.74490 0.53051 0.90736 0.85877 0.87157 0.15619 0.12198 0.17180 1.17448 0.81403 0.77639 0.32393 0.80393 0.81716 0.90391 -0.02147 0.07385 0.01529 1.17442 0.81415 0.75569 0.51899 0.85405 0.91239 0.83657 0.19720 -0.04009 0.20399 1.17442 0.81415 0.75610 0.52036 0.84125 0.93548 0.82577 0.10282 0.13129 0.12657 1.17442 0.81418 0.75495 0.53397 0.84552 0.92709 0.82975 0.12994 0.08407 0.14826 1.17435 0.81432 0.74809 0.68563 0.80354 0.97181 0.85954 0.12465 0.21479 0.14161 0.51743 0.26381 0.51254 0.28696 0.51128 0.25045 0.51554 0.24300 0.51221 0.22214 0.51657 0.25524 0.51547 0.24161 0.51195 0.23881 0.51602 0.24765 0.49043 0.17351 0.51624 0.25985 0.51603 0.25746 0.51593 0.25627 0.51171 0.26725 0.51326 0.24360 0.51192 0.26964 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 O O 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 -0.462689 -0.268507 -0.218469 -0.629987 0.477051 0.502920 -0.398302 -0.389736 -0.414289 -0.388840 -0.358339 -0.351508 0.318488 -0.227358 -0.228206 -0.242156 -0.538329 0.218758 0.200501 0.238275 0.241459 0.265658 0.228193 0.242917 0.249238 0.236332 0.336070 0.223916 0.226512 0.227802 0.221042 0.243142 0.218440 0.00000 -2.83104197e-01 -2.19812416e-02 -4.31812667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7196 -0.0559 -1.0976 1.3136 -86.1912 -96.4603 -97.9093 7.9324 -11.8087 0.6161 7.3291 -2.9400 -4.3890 7.9324 -11.8087 0.6161 86.7598 -4.2583 13.0597 -41.0288 3.8972 -7.7464 3.8909 -1.7756 -1.3213 -11.4698 -4222.8521 -1395.3278 -488.5150 105.5834 -131.8560 57.7024 -86.3678 148.4073 -101.4304 -962.9231 -846.1370 -325.3936 -34.5076 39.4846 3.5242 0 -730.6576709 4.098E-9 1.622E-5 5.4489873,-2.185851,-3.2631363,5.8975528,-8.7794505,0.4580835 C01[X(C15H16O2)] -0.2831042 -0.0219812 -0.4318127 @ -0.000008149 0.000066499 0.000015968 -0.000022354 0.000008349 0.000002979 0.000034587 -0.000005614 -0.000057830 0.000034259 -0.000022991 0.000003299 0.000014507 -0.000015926 0.000028617 -0.000043181 -0.000009399 0.000022775 0.000003116 0.000001800 0.000002093 -0.000018801 -0.000010293 -0.000001288 0.000004223 0.000014989 -0.000027793 0.000011669 0.000022744 0.000015150 0.000002164 -0.000025257 -0.000023609 -0.000004153 0.000011252 -0.000000020 0.000033345 0.000004618 -0.000006105 -0.000000706 0.000014663 0.000002426 0.000006717 -0.000010375 -0.000010273 0.000004598 -0.000001289 0.000006592 0.000016539 -0.000009091 -0.000014394 -0.000017795 0.000001956 0.000014518 -0.000022580 0.000003285 0.000038169 -0.000009462 -0.000006343 0.000004927 0.000005459 0.000007194 -0.000004381 -0.000000186 0.000000129 0.000003846 -0.000001821 0.000003933 0.000007950 0.000000466 0.000001940 -0.000000413 0.000002027 0.000005015 0.000000606 -0.000009450 -0.000018467 -0.000003006 -0.000016496 -0.000010920 0.000011751 0.000005979 0.000005449 0.000001114 0.000004544 -0.000001947 -0.000007389 0.000004833 0.000005539 -0.000004468 -0.000004158 -0.000009381 -0.000009520 -0.000009223 -0.000009889 -0.000004564 -0.000000520 -0.000012174 -0.000007727 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000223511 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31292.inp" -scrdir="/scratch/" chk=000223511-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 000223511 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000237 0.000062 0.072206 0.030135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.6468466549 202 472 202 61 61 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 33 33 33 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.389663 0.000000 1.477164 5.763993 0.000000 2.482722 6.513164 1.567828 0.000000 2.408669 4.244506 1.520404 2.577526 0.000000 3.849573 6.611402 2.584202 1.519744 3.197015 0.000000 3.688273 3.687571 2.554881 3.432410 1.418610 3.448061 0.000000 2.777130 3.765156 2.549511 3.403155 1.413401 4.236569 2.435321 0.000000 4.592282 7.624277 3.363393 2.550488 4.182260 1.419825 4.209626 5.400880 0.000000 4.792371 6.049773 3.496130 2.559753 3.534955 1.418053 3.499296 4.354796 2.438498 0.000000 4.817447 2.385660 3.852059 4.657526 2.459095 4.595340 1.407064 2.820032 5.421367 4.285123 0.000000 4.161510 2.500635 3.854901 4.643536 2.462290 5.225005 2.824709 1.413148 6.404308 5.020599 2.454462 0.000000 5.008324 1.406240 4.361395 5.157632 2.841463 5.370511 2.443216 2.444181 6.408787 4.984878 1.416992 1.417288 0.000000 5.937554 8.086321 4.620962 3.854574 5.188311 2.464774 4.886463 6.420455 1.412960 2.822410 5.907646 7.243696 7.016600 0.000000 6.093803 6.619579 4.718410 3.859695 4.681075 2.461972 4.288615 5.567305 2.819067 1.413187 4.883855 6.052296 5.742685 2.444043 0.000000 6.584197 7.632674 5.185135 4.370583 5.401665 2.851063 4.924315 6.495299 2.449221 2.451068 5.670851 7.094009 6.724487 1.414581 1.414215 0.000000 7.024908 1.463723 6.637297 7.356461 5.145737 7.632708 4.894456 4.301533 8.762117 7.056848 3.724835 2.889361 2.452659 9.312123 7.725824 8.843197 0.000000 2.129822 6.218022 1.111667 2.185615 2.162745 2.758695 2.687585 3.412110 3.062519 3.827337 4.076205 4.595504 4.856964 4.251746 4.832989 5.012289 7.234660 0.000000 2.625737 7.571136 2.176159 1.110554 3.497687 2.157072 4.405701 4.276790 2.707804 3.389103 5.691889 5.599416 6.196602 4.090023 4.569632 4.853776 8.381637 2.544706 0.000000 2.739303 6.305126 2.174650 1.105272 2.755892 2.179238 3.768385 3.126732 3.438529 2.706056 4.780475 4.297108 4.999290 4.621768 4.103717 4.890511 6.972816 3.082066 1.786151 0.000000 4.064419 4.550196 2.763435 3.513211 2.181894 3.202049 1.096352 3.431834 3.609502 3.397856 2.165090 3.921035 3.432779 4.137260 3.953885 4.295444 5.853844 2.483833 4.376071 4.111642 0.000000 2.427920 4.668804 2.738458 3.460347 2.164290 4.590539 3.423504 1.094281 5.779284 4.860453 3.913961 2.177544 3.437933 6.930051 6.182767 7.106561 4.965264 3.728230 4.136645 3.011244 4.331888 0.000000 4.383648 8.256355 3.378553 2.750178 4.490320 2.180223 4.675874 5.732859 1.097955 3.434678 5.998018 6.866850 6.976094 2.176212 3.916963 3.441530 9.375946 2.881847 2.523047 3.767516 4.050709 5.993328 0.000000 4.742479 5.442148 3.600402 2.763681 3.340243 2.176250 3.459343 3.818871 3.432800 1.096307 4.019701 4.342858 4.427102 3.918680 2.177371 3.442703 6.297631 4.194509 3.711957 2.487891 3.690516 4.292820 4.341609 0.000000 5.796495 2.564167 4.740238 5.481494 3.457659 5.177383 2.187195 3.914018 5.830394 4.749328 1.094160 3.437073 2.167092 6.081873 5.053062 5.725111 4.024369 4.792949 6.506868 5.685535 2.513245 5.007920 6.459450 4.599079 0.000000 4.784826 2.790795 4.720413 5.437581 3.445823 6.126929 3.918793 2.171662 7.368483 5.878649 3.453088 1.094262 2.192691 8.237225 6.933626 8.049399 2.585591 5.539450 6.336816 4.934197 5.015129 2.499094 7.820342 5.086508 4.347912 0.000000 0.990849 7.357746 2.026578 2.595717 3.275633 3.988882 4.485891 3.728269 4.542401 5.110617 5.701052 5.127395 5.967675 5.941012 6.386606 6.741885 8.001904 2.427909 2.302484 2.961732 4.701416 3.296272 4.140302 5.183338 6.643508 5.725871 0.000000 6.654808 8.995151 5.401373 4.727655 6.067383 3.454709 5.719111 7.359131 2.178150 3.918483 6.756664 8.207704 7.939060 1.096091 3.438847 2.180205 10.266148 4.867142 4.797636 5.574653 4.857613 7.859865 2.503025 5.014762 6.851220 9.224190 6.565623 0.000000 6.899996 6.518723 5.547403 4.734657 5.280144 3.450818 4.786970 5.994667 3.914935 2.176330 5.094774 6.257241 5.837173 3.438804 1.095882 2.179843 7.567469 5.749485 5.514224 4.799693 4.573960 6.657641 5.012829 2.503053 5.149049 7.061963 7.270768 4.347037 0.000000 7.658424 8.257971 6.243876 5.466398 6.387557 3.946886 5.774117 7.472680 3.443308 3.444886 6.383268 7.969459 7.473633 2.182211 2.182270 1.095825 9.497969 6.015937 5.928651 5.967075 5.093522 8.133066 4.347151 4.348479 6.278473 8.922133 7.819103 2.514206 2.514554 0.000000 6.807565 2.133708 6.632706 7.512308 5.193448 7.975974 5.118242 4.224917 9.098373 7.575327 4.089018 2.875863 2.775624 9.773319 8.371180 9.445038 1.107719 7.231067 8.470653 7.143868 6.116626 4.752815 9.603311 6.839104 4.514956 2.380393 7.788927 10.707980 8.327662 10.168169 0.000000 8.082358 2.048136 7.635903 8.342807 6.126468 8.510379 5.718611 5.368618 9.595154 7.846306 4.433528 3.962548 3.330369 10.038145 8.378814 9.479166 1.100092 8.174337 9.389081 7.982323 6.598219 6.061976 10.250756 7.107732 4.492618 3.679476 9.062182 10.970162 8.119549 10.044884 1.804744 0.000000 6.991331 2.134347 6.629097 7.149768 5.201748 7.453048 5.132012 4.227443 8.682409 6.790508 4.100984 2.875105 2.779113 9.255514 7.505389 8.727301 1.107871 7.355746 8.168329 6.618330 6.133288 4.763786 9.341439 5.913297 4.530833 2.378270 7.934132 10.264404 7.289656 9.403611 1.808775 1.804732 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,6,5,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7378786 0.2704591 0.2161968 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= 9045 NPrTT= 46158 LenC2= 8154 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.54D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.395865342947 -730.477094100443 -0.081228757496 -730.634281497725 -0.157187397282 -730.646942069180 -0.012660571455 -730.656218791214 -0.009276722035 -730.657542906834 -0.001324115620 -730.657573494008 -0.000030587174 -730.657583279222 -0.000009785214 -730.657740140808 -0.000156861586 -730.657740520109 -0.000000379301 -730.657740620203 -0.000000100094 -730.657740878581 -0.000000258378 -730.657740895291 -0.000000016710 -730.657740895550 -0.000000000259 -730.657740895739 -0.000000000189 -730.657740895777 -0.000000000038 -730.657740896 16 7.269101185405e+02 -3.943235353083e+03 1.365020646992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.31D+02 8.89D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.19D+01 1.63D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.87D-01 6.47D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.13D-04 1.30D-03. 63 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.62D-08 9.92D-06. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.10D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 9.49D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.335 8.532 173.954 31.030 -8.877 113.246 329.706 24.749 347.335 85.003 -30.385 216.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2033.200S Sun Dec 3 11:42:33 2017 -18.78638 -18.75993 -9.95708 -9.95680 -9.94691 -9.91495 -9.90636 -9.90498 -9.90493 -9.90489 -9.90459 -9.90198 -9.90075 -9.89963 -9.89934 -9.89668 -9.89540 -0.96133 -0.92795 -0.77834 -0.76940 -0.71651 -0.68569 -0.67259 -0.67124 -0.64832 -0.62231 -0.57269 -0.54754 -0.54486 -0.52586 -0.50963 -0.47266 -0.45958 -0.45698 -0.42711 -0.41223 -0.40866 -0.40748 -0.40088 -0.39185 -0.38168 -0.37202 -0.37043 -0.36454 -0.36007 -0.33857 -0.32719 -0.31911 -0.31499 -0.30737 -0.30089 -0.29440 -0.27853 -0.27127 -0.26677 -0.22897 -0.22443 -0.21794 -0.21291 -0.18381 -0.03888 -0.03676 -0.02953 -0.02059 0.04220 0.04878 0.08374 0.09196 0.09536 0.10004 0.10247 0.11785 0.12257 0.13005 0.13530 0.14055 0.14621 0.15145 0.15616 0.16091 0.17060 0.17177 0.17682 0.18390 0.18532 0.19073 0.19625 0.21261 0.22073 0.23043 0.23536 0.24271 0.25147 0.26347 0.27122 0.28628 0.29117 0.29767 0.30288 0.30521 0.31771 0.32208 0.32803 0.33738 0.34656 0.34828 0.35283 0.35634 0.36716 0.37127 0.37406 0.38542 0.38790 0.39282 0.39752 0.40155 0.41253 0.41684 0.41875 0.43185 0.43515 0.44000 0.44872 0.45393 0.46723 0.47688 0.48819 0.49565 0.52314 0.53569 0.55362 0.56776 0.57981 0.59547 0.60531 0.61772 0.63003 0.63593 0.64730 0.65457 0.67119 0.69415 0.70088 0.73322 0.73709 0.74568 0.76802 0.79025 0.79406 0.81487 0.83127 0.86740 0.90530 0.91050 0.91718 0.92773 0.93086 0.96089 0.97478 0.99888 1.00269 1.02623 1.04511 1.04838 1.05686 1.07029 1.09183 1.09230 1.12137 1.13482 1.14736 1.18449 1.19449 1.21723 1.23789 1.28326 1.30117 1.34050 1.36200 1.41036 1.47906 1.51097 1.72853 1.79481 22.28462 22.34162 22.51526 22.52224 22.54305 22.55867 22.58861 22.60922 22.64470 22.65779 22.67869 22.69228 22.72955 22.77859 22.79617 41.51884 41.56521 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 O O 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 -0.462682 -0.268422 -0.218606 -0.629888 0.477383 0.502794 -0.398334 -0.389864 -0.414327 -0.388737 -0.358370 -0.351522 0.318298 -0.227335 -0.228225 -0.242186 -0.538393 0.218779 0.200463 0.238290 0.241471 0.265669 0.228199 0.242898 0.249252 0.236372 0.336076 0.223908 0.226538 0.227828 0.221065 0.243142 0.218466 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 O O C C C C C C C C C C C C C C C -0.126606 -0.268422 0.000173 -0.191135 0.477383 0.502794 -0.156864 -0.124196 -0.186128 -0.145839 -0.109118 -0.115150 0.318298 -0.003427 -0.001687 -0.014358 0.144281 0.00000 2.50395957e-01 1.05387104e-01 -4.39878166e-01 2.01335245e+02 8.53229158e+00 1.73954148e+02 3.10298222e+01 -8.87677233e+00 1.13245640e+02 -8.1972 -2.7698 0.0003 0.0004 0.0007 12.9963 23.3050 27.5944 46.8130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1256 27.5359 46.6942 69.4209 87.9857 114.7499 162.7866 179.0292 235.9768 269.6635 272.5928 284.7263 313.3015 340.2225 372.5355 403.8697 413.1659 420.1042 482.5198 506.3843 530.9906 554.1175 596.9364 617.7333 629.5734 697.4690 705.4480 730.3753 755.2132 795.4758 818.7557 819.8917 833.3232 853.3046 908.8081 935.0751 949.7276 967.1596 974.9627 977.1575 990.0586 990.8978 994.7816 1003.4460 1007.5385 1027.0414 1081.3338 1111.8202 1112.9854 1149.0119 1156.5519 1161.9934 1172.3526 1179.2077 1188.0045 1213.2993 1219.8454 1227.9330 1271.9456 1302.3061 1307.0426 1327.5155 1371.6152 1383.4833 1401.1771 1418.6095 1436.9605 1440.5964 1457.0598 1466.7598 1474.2020 1483.9743 1504.8098 1587.6889 1592.7969 1614.1640 1624.9254 2949.9047 2956.5335 2962.2529 3043.0834 3050.8142 3109.6321 3121.7173 3123.1203 3129.9423 3134.2305 3145.5999 3147.4984 3162.9274 3166.0113 3169.8691 3556.8305 3.7148 4.5229 4.1659 3.6571 4.6718 3.9257 4.3620 3.6904 1.3171 2.6408 3.5674 2.8430 1.5047 2.2384 5.4966 2.8270 2.9703 4.1339 3.9627 3.2316 4.8479 2.4131 5.2065 6.2785 6.8899 3.4430 1.8369 3.5267 1.9263 4.4968 1.5716 2.6845 1.5309 1.2494 1.5481 1.7329 1.5213 1.3566 1.4276 5.2415 6.4685 7.1030 1.3743 2.8891 2.6959 2.1855 1.6214 1.3378 1.2681 1.2766 1.3511 1.2543 1.0521 1.2333 1.1197 1.7518 2.0150 3.5833 1.2486 1.3144 1.2778 1.2669 3.2835 7.4080 2.4752 2.7801 1.1766 2.1439 1.1121 1.0503 1.0728 2.3322 2.5496 7.1842 6.0394 6.1691 6.4356 1.0848 1.0331 1.0645 1.1038 1.0972 1.0877 1.0992 1.0858 1.0893 1.0913 1.0960 1.0873 1.1015 1.0951 1.0960 1.0659 0.0012 0.0020 0.0054 0.0104 0.0213 0.0305 0.0681 0.0697 0.0432 0.1131 0.1562 0.1358 0.0870 0.1527 0.4494 0.2717 0.2987 0.4299 0.5436 0.4882 0.8053 0.4365 1.0931 1.4116 1.6090 0.9868 0.5386 1.1084 0.6473 1.6765 0.6207 1.0632 0.6263 0.5360 0.7534 0.8927 0.8085 0.7476 0.7995 2.9487 3.7358 4.1092 0.8013 1.7139 1.6124 1.3582 1.1170 0.9744 0.9255 0.9930 1.0648 0.9978 0.8520 1.0104 0.9311 1.5194 1.7666 3.1833 1.1902 1.3134 1.2861 1.3154 3.6396 8.3541 2.8632 3.2964 1.4314 2.6214 1.3911 1.3314 1.3737 3.0260 3.4017 10.6698 9.0275 9.4703 10.0117 5.5619 5.3207 5.5038 6.0222 6.0168 6.1967 6.3110 6.2397 6.2872 6.3160 6.3896 6.3462 6.4926 6.4671 6.4887 7.9451 0.6042 0.0161 0.2736 4.5806 0.3384 1.6828 4.9449 3.3218 0.8427 16.4770 19.2470 10.5375 108.6444 0.0961 4.4980 0.0737 0.4317 1.4514 1.5863 12.6729 25.0195 40.8195 7.3082 0.1992 0.4215 14.3791 40.7416 3.9123 39.7856 6.1854 21.2378 1.5364 72.1893 0.2831 4.3086 9.2385 7.0523 0.4771 2.4029 67.8715 10.8721 33.1875 3.1942 23.0194 5.7929 7.8324 12.2719 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