Gaussian 09 GINC-KIMIK2032 CBGUSER 000208139 EM64L-G09RevD.01 10-Nov-2017 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 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10818.inp" -scrdir="/scratch/" chk=000208139.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 000208139 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 11 14 10 5 6 19 5 7 8 15 16 17 9 10 18 20 21 22 23 24 25 26 27 28 11 12 13 29 14 30 31 1.4115 1.391 1.2118 1.4969 1.4821 1.0285 1.5492 1.5315 1.5339 1.1192 1.1125 1.1108 1.5322 1.5449 1.125 1.0946 1.0939 1.0988 1.0952 1.0958 1.0952 1.0968 1.1 1.0964 1.4764 1.3757 1.4385 1.0768 1.3731 1.0736 1.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 5 5 5 7 7 8 3 3 3 4 4 16 3 3 3 9 9 10 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 2 2 6 1 1 10 11 11 13 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 19 19 7 8 15 8 15 15 4 16 17 16 17 17 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 11 11 10 12 12 13 29 29 14 30 30 13 31 31 105.599 112.8815 109.772 110.02 111.0666 109.4412 108.6457 110.8953 108.4301 108.2856 109.5432 112.3912 108.4568 109.6315 109.7579 107.0026 109.2921 113.4343 108.5534 107.6705 109.2631 108.5633 111.8922 111.5104 110.6089 107.7223 107.0251 107.875 111.8457 110.9437 111.6895 107.1236 107.6859 107.3128 111.1745 110.1622 112.418 107.7732 108.2437 106.865 122.769 120.6702 116.5608 116.3256 109.9469 133.7274 106.9193 127.0939 125.9868 106.6483 125.391 127.9607 110.8865 113.164 135.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 6 6 6 19 19 19 5 5 5 19 19 19 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 3 3 3 10 10 10 18 18 18 3 3 9 9 18 18 2 2 6 6 1 1 10 10 11 11 29 29 12 12 30 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 12 13 31 4 16 17 4 16 17 9 10 18 9 10 18 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 2 11 1 12 1 12 13 29 13 29 14 30 14 30 1 31 1 31 -179.8513 0.033 -0.0713 179.8994 -179.5471 58.3242 -59.7695 57.3204 -64.8083 177.0981 172.5134 -67.3385 53.4236 -64.492 55.6561 176.4182 69.51 -166.7256 -49.4671 -167.7194 -43.955 73.3035 -49.6686 74.0958 -168.6457 65.6108 -173.6591 -53.6136 -56.3165 64.4136 -175.541 -175.0814 -54.3513 65.6941 -59.8086 -179.3525 60.968 63.0639 -56.4801 -176.1595 -178.084 62.372 -57.3074 -172.6073 -53.2041 65.8607 63.769 -176.8278 -57.763 -53.9584 65.4448 -175.4904 -19.8969 160.0561 101.1675 -78.8795 -140.6534 39.2996 176.8902 -2.9593 -3.0638 177.0866 0.0147 -179.9725 179.8712 -0.1159 -0.0575 179.9803 179.9298 -0.0323 0.0807 -179.8805 -179.9584 0.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6388 LenP2D= 21176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.87D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00304 0.00327 0.00348 0.00366 0.00384 0.00599 0.01076 0.01649 0.01845 0.01902 0.02064 0.02138 0.02265 0.02306 0.03158 0.03513 0.04244 0.04686 0.04784 0.04956 0.05359 0.05418 0.05455 0.05483 0.05505 0.05540 0.05631 0.05766 0.05955 0.09019 0.11547 0.12663 0.13850 0.15302 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16013 0.16020 0.16051 0.16117 0.16718 0.16882 0.17130 0.18801 0.22165 0.22217 0.22822 0.23312 0.24720 0.25251 0.27538 0.28088 0.28964 0.29169 0.29262 0.29854 0.31158 0.31714 0.32326 0.32512 0.32571 0.33671 0.33829 0.34057 0.34089 0.34125 0.34199 0.34218 0.34265 0.34331 0.34380 0.34701 0.36413 0.36836 0.37434 0.39029 0.41063 0.42972 0.45119 0.46899 0.51104 0.78471 RFO step: Lambda=-2.30723084D-07. 1 2 3 0.00239742 0.00000213 0.00000000 0.00000098 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 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 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 2.69066 2.63999 2.40075 2.80515 2.77883 1.95004 2.92704 2.92014 2.92201 2.10156 2.10958 2.09669 2.93094 2.93945 2.09091 2.09350 2.09000 2.08585 2.09285 2.08903 2.09044 2.08606 2.08427 2.08980 2.77690 2.63551 2.71956 2.05542 2.62659 2.05590 2.05380 1.85964 2.01830 1.92553 1.91979 1.94410 1.92367 1.87445 1.94527 1.88885 1.88478 1.94378 1.96246 1.88105 1.90075 1.90140 1.87213 1.92380 1.97024 1.89575 1.88798 1.88972 1.89461 1.92702 1.94172 1.92605 1.88162 1.88513 1.90079 1.93128 1.93633 1.94661 1.87833 1.88306 1.88576 1.94752 1.89925 1.92883 1.90156 1.89301 1.89275 2.11153 2.09446 2.07695 2.07058 1.89896 2.31365 1.87688 2.17621 2.23010 1.86394 2.21851 2.20073 1.92536 2.02097 2.33685 3.13897 -0.00027 -0.00006 3.13905 -3.00033 1.14396 -0.91571 1.09054 -1.04836 -3.10803 2.99224 -1.17759 0.92451 -1.09569 1.01766 3.11976 1.12076 -2.98841 -0.95172 -2.99376 -0.81975 1.21693 -0.94463 1.22939 -3.01711 1.17810 -3.01662 -0.90468 -0.97833 1.11014 -3.06111 -3.04837 -0.95990 1.15204 -1.06147 3.13807 1.03488 1.10651 -0.97713 -3.08032 -3.10420 1.09534 -1.00786 -3.09151 -0.99272 1.08380 1.02990 3.12870 -1.07797 -1.02009 1.07870 -3.12797 -0.45694 2.70869 1.67663 -1.44092 -2.55970 0.60593 3.10778 -0.03684 -0.05761 3.08095 0.00049 3.14154 -3.13830 0.00275 -0.00052 -3.14076 -3.14155 0.00139 0.00036 -3.13814 3.14062 0.00212 0.00011 -0.00002 -0.00006 -0.00006 -0.00005 0.00003 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00004 -0.00005 0.00004 -0.00005 0.00006 0.00006 0.00002 0.00005 0.00004 0.00004 0.00002 0.00003 0.00006 0.00007 -0.00001 0.00007 0.00004 0.00005 0.00003 0.00007 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00008 0.00003 -0.00011 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00005 0.00001 0.00000 0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00004 0.00004 0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00003 0.00005 0.00002 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00007 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00004 -0.00005 0.00002 0.00004 0.00002 -0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00011 0.00002 0.00005 0.00002 0.00003 0.00007 -0.00001 -0.00007 0.00000 0.00006 -0.00006 -0.00003 0.00009 -0.00006 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00036 -0.00030 -0.00037 -0.00028 -0.00022 -0.00029 -0.00028 -0.00024 -0.00033 -0.00039 -0.00034 -0.00044 -0.00007 -0.00012 -0.00005 -0.00005 -0.00010 -0.00003 -0.00005 -0.00010 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00012 0.00012 0.00010 0.00022 0.00020 0.00019 0.00023 0.00022 0.00020 0.00027 0.00026 0.00024 0.00000 -0.00005 0.00004 -0.00001 0.00005 0.00000 -0.00015 -0.00007 -0.00010 -0.00002 0.00001 -0.00001 -0.00006 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00029 -0.00021 -0.00023 -0.00023 -0.00013 0.00003 0.00004 -0.00011 -0.00016 0.00001 -0.00009 0.00012 -0.00018 0.00006 -0.00012 0.00011 0.00013 0.00007 0.00010 0.00010 0.00009 0.00006 0.00007 0.00015 0.00022 -0.00001 0.00012 0.00010 0.00011 0.00006 0.00015 0.00018 0.00021 0.00038 0.00027 0.00000 -0.00008 0.00010 -0.00002 0.00006 -0.00005 -0.00009 -0.00024 0.00021 -0.00002 0.00013 0.00003 -0.00014 -0.00003 0.00006 -0.00011 0.00016 0.00007 0.00006 0.00011 -0.00007 0.00004 -0.00004 -0.00010 0.00001 -0.00002 -0.00014 0.00006 0.00009 0.00002 -0.00005 0.00008 0.00006 -0.00012 -0.00005 0.00008 0.00026 0.00017 -0.00042 -0.00006 -0.00018 0.00024 0.00005 -0.00011 0.00006 0.00004 -0.00002 -0.00001 -0.00009 0.00027 -0.00018 0.00009 0.00012 -0.00068 -0.00008 0.00096 0.00123 0.00120 0.00011 0.00038 0.00035 0.00107 0.00081 0.00092 0.00197 0.00171 0.00182 0.00127 0.00089 0.00098 0.00119 0.00080 0.00090 0.00114 0.00076 0.00085 -0.00071 -0.00054 -0.00065 -0.00059 -0.00042 -0.00052 -0.00055 -0.00039 -0.00049 -0.00010 -0.00017 -0.00008 -0.00018 -0.00025 -0.00016 -0.00015 -0.00021 -0.00013 -0.00009 -0.00022 -0.00004 0.00011 -0.00003 0.00016 0.00000 -0.00014 0.00005 -0.00156 -0.00214 -0.00183 -0.00241 -0.00167 -0.00224 -0.00055 -0.00058 0.00002 -0.00001 0.00046 0.00007 0.00049 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0.00082 -0.00068 -0.00054 -0.00062 -0.00058 -0.00045 -0.00053 -0.00055 -0.00041 -0.00049 0.00001 -0.00006 0.00002 -0.00006 -0.00013 -0.00005 -0.00003 -0.00010 -0.00002 0.00013 -0.00002 0.00015 0.00034 0.00019 0.00036 0.00027 0.00012 0.00029 -0.00156 -0.00219 -0.00179 -0.00242 -0.00162 -0.00224 -0.00070 -0.00066 -0.00007 -0.00003 0.00046 0.00006 0.00043 0.00003 -0.00087 -0.00035 -0.00046 0.00006 0.00097 0.00021 0.00046 -0.00031 2.69094 2.63986 2.40057 2.80493 2.77870 1.95011 2.92706 2.92007 2.92185 2.10156 2.10949 2.09682 2.93076 2.93956 2.09074 2.09365 2.09016 2.08594 2.09300 2.08915 2.09055 2.08614 2.08436 2.08998 2.77717 2.63552 2.71969 2.05555 2.62672 2.05599 2.05399 1.85977 2.01844 1.92586 1.92006 1.94409 1.92361 1.87453 1.94526 1.88890 1.88473 1.94364 1.96221 1.88127 1.90072 1.90153 1.87222 1.92370 1.97017 1.89582 1.88791 1.88990 1.89462 1.92704 1.94182 1.92597 1.88166 1.88511 1.90071 1.93127 1.93629 1.94645 1.87841 1.88317 1.88582 1.94746 1.89922 1.92891 1.90148 1.89298 1.89286 2.11186 2.09463 2.07646 2.07051 1.89884 2.31383 1.87690 2.17618 2.23010 1.86398 2.21844 2.20076 1.92529 2.02123 2.33667 3.13912 -0.00015 -0.00076 3.13897 -2.99973 1.14489 -0.91488 1.09037 -1.04820 -3.10797 2.99303 -1.17702 0.92510 -1.09411 1.01903 3.12115 1.12197 -2.98764 -0.95079 -2.99263 -0.81905 1.21780 -0.94353 1.23004 -3.01629 1.17742 -3.01716 -0.90530 -0.97892 1.10969 -3.06164 -3.04892 -0.96031 1.15155 -1.06147 3.13801 1.03489 1.10645 -0.97726 -3.08038 -3.10423 1.09524 -1.00788 -3.09138 -0.99273 1.08395 1.03024 3.12889 -1.07761 -1.01983 1.07882 -3.12768 -0.45851 2.70650 1.67484 -1.44334 -2.56132 0.60369 3.10708 -0.03750 -0.05769 3.08092 0.00095 -3.14158 -3.13787 0.00278 -0.00139 -3.14111 3.14118 0.00146 0.00133 -3.13793 3.14108 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000027 0.007891 0.002398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.333680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 11 14 10 5 6 19 5 7 8 15 16 17 9 10 18 20 21 22 23 24 25 26 27 28 11 12 13 29 14 30 31 1.4238 1.397 1.2704 1.4844 1.4705 1.0319 1.5489 1.5453 1.5463 1.1121 1.1163 1.1095 1.551 1.5555 1.1065 1.1078 1.106 1.1038 1.1075 1.1055 1.1062 1.1039 1.1029 1.1059 1.4695 1.3947 1.4391 1.0877 1.3899 1.0879 1.0868 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 5 5 6 5 5 5 7 7 8 3 3 3 4 4 16 3 3 3 9 9 10 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 2 2 6 1 1 10 11 11 13 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 19 19 7 8 15 8 15 15 4 16 17 16 17 17 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 6 11 11 10 12 12 13 29 29 14 30 30 13 31 31 106.5496 115.6401 110.3248 109.996 111.3886 110.2183 107.3978 111.4555 108.223 107.9899 111.3705 112.4406 107.7764 108.9051 108.9421 107.2653 110.2257 112.8866 108.6184 108.1734 108.2732 108.553 110.4101 111.2521 110.3543 107.8089 108.0098 108.907 110.6544 110.9435 111.5326 107.6204 107.8916 108.0463 111.5849 108.8189 110.514 108.9511 108.4613 108.4464 120.9815 120.0037 119.0005 118.6354 108.8023 132.5621 107.5371 124.6874 127.7755 106.7959 127.1114 126.0926 110.3152 115.7932 133.8914 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 11 11 6 6 6 19 19 19 5 5 5 19 19 19 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 3 3 3 10 10 10 18 18 18 3 3 9 9 18 18 2 2 6 6 1 1 10 10 11 11 29 29 12 12 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 12 13 31 4 16 17 4 16 17 9 10 18 9 10 18 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 2 11 1 12 1 12 13 29 13 29 14 30 14 30 1 31 1 179.8496 -0.0154 -0.0037 179.8543 -171.9061 65.5438 -52.4661 62.4832 -60.0669 -178.0768 171.4428 -67.4711 52.9706 -62.7785 58.3076 178.7493 64.215 -171.2233 -54.5297 -171.5301 -46.9684 69.7252 -54.1231 70.4386 -172.8678 67.5 -172.8396 -51.8344 -56.0543 63.6061 -175.3887 -174.6587 -54.9983 66.007 -60.8178 179.7981 59.294 63.3985 -55.9855 -176.4896 -177.8577 62.7582 -57.7459 -177.1304 -56.8784 62.0971 59.0091 179.2611 -61.7634 -58.4469 61.8052 -179.2194 -26.181 155.1965 96.0639 -82.5587 -146.6601 34.7174 178.0627 -2.1108 -3.301 176.5256 0.028 -180.003 -179.8112 0.1578 -0.0298 -179.9523 180.0024 0.0799 0.0206 -179.802 179.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566724 0.000000 4.219367 2.840219 0.000000 6.246280 4.364363 2.488479 0.000000 4.709857 3.218737 1.496931 1.549245 0.000000 2.796436 2.425224 1.482115 3.833916 2.482495 0.000000 6.879248 5.540780 3.063292 1.531533 2.539983 4.404987 0.000000 7.050357 5.111167 3.824455 1.533938 2.516958 4.989417 2.524748 0.000000 3.200720 3.294339 2.458622 4.939033 3.815118 1.532196 5.253308 6.266194 0.000000 2.453640 1.211841 2.530695 4.488274 3.095059 1.544854 5.437772 5.362637 2.484186 0.000000 1.411524 2.339537 3.844227 5.770647 4.280067 2.570191 6.667220 6.508134 3.203260 1.476359 0.000000 2.282532 3.046289 5.115748 6.873322 5.422414 3.919698 7.894066 7.445610 4.457225 2.622996 1.375724 0.000000 2.276452 4.385195 6.066606 7.897406 6.379666 4.728633 8.781287 8.466821 5.113835 3.727262 2.261396 1.438541 0.000000 1.390990 4.571442 5.591492 7.533649 5.986075 4.177246 8.209421 8.218908 4.472656 3.612003 2.232306 2.255373 1.373127 0.000000 6.623261 4.226953 2.641187 1.119237 2.182111 4.054639 2.163824 2.164021 4.973286 4.577515 5.981483 7.034878 8.180688 7.925664 0.000000 4.567465 2.654122 2.178824 2.189975 1.112520 2.771743 3.489122 2.632550 4.217787 2.782847 3.888784 4.837440 5.896737 5.722599 2.610731 0.000000 4.527519 3.903964 2.127778 2.190305 1.110773 2.721394 2.705610 2.871743 4.076698 3.491758 4.396693 5.564683 6.311481 5.751146 3.098622 1.787239 0.000000 2.434888 3.225567 2.126789 4.109903 2.674529 1.124956 4.508857 5.126845 2.179550 2.181428 2.696520 4.045635 4.575700 3.787977 4.597978 3.028344 2.431252 0.000000 4.776824 2.644821 1.028479 2.669567 2.083308 2.073194 3.403229 4.012003 2.701696 2.719020 4.165370 5.326720 6.426025 6.114483 2.373515 2.508786 2.984695 2.988964 0.000000 6.896990 6.036856 3.570533 2.189505 2.853375 4.705804 1.094615 2.766729 5.640247 5.781979 6.853457 8.081076 8.834817 8.169367 3.093271 3.784246 2.575761 4.542423 4.141733 0.000000 7.944171 6.370401 3.995286 2.184214 3.499718 5.402216 1.093893 2.824662 6.163160 6.388268 7.673383 8.876606 9.816501 9.280607 2.476200 4.342786 3.754730 5.580128 4.145447 1.767418 0.000000 6.556171 5.427885 2.692628 2.176605 2.740473 3.977763 1.098791 3.482579 4.549550 5.204692 6.437357 7.735207 8.579211 7.924286 2.539459 3.806950 2.929697 4.144192 3.033404 1.763472 1.772514 0.000000 6.983390 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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 1.13239 0.85924 0.95852 0.89529 1.10481 1.20548 1.11319 0.25393 0.43579 0.27174 1.13244 0.85922 0.97360 0.84248 1.29185 1.00897 1.10466 0.40142 0.34955 0.20378 1.15944 0.83085 0.83809 0.79730 0.96334 0.96232 1.09781 0.20247 0.17444 0.27353 1.17434 0.81416 0.72672 0.53778 0.85302 0.87304 0.88291 0.04036 0.06349 0.08924 1.17436 0.81420 0.73159 0.64052 0.88523 0.79719 0.93639 0.08398 0.08015 0.22374 1.17434 0.81405 0.72937 0.58294 0.80098 0.89913 0.90192 0.01945 0.08935 0.13094 1.17423 0.81432 0.72708 0.67534 0.90499 0.92848 0.88657 0.19710 0.23808 0.16512 1.17424 0.81429 0.72648 0.68494 0.91967 0.87981 0.91898 0.23051 0.14874 0.22551 1.17421 0.81424 0.72539 0.69625 0.93821 0.85697 0.92948 0.24397 0.12987 0.23601 1.17455 0.81373 0.78990 0.33288 0.90032 0.71315 0.88962 0.11918 0.15900 0.04178 1.17443 0.81382 0.77363 0.38148 0.95337 0.87998 0.71662 -0.06340 0.20517 -0.08077 1.17434 0.81412 0.75487 0.53428 0.88379 0.78785 0.96539 0.04586 0.21004 0.19608 1.17434 0.81422 0.75634 0.47387 0.94041 0.81771 0.88567 0.17712 0.25014 -0.02752 1.17445 0.81408 0.77941 0.44672 0.72970 0.82440 0.99799 0.05970 0.20802 0.13408 0.51313 0.29820 0.51544 0.27438 0.51499 0.28901 0.50603 0.25021 0.50489 0.24283 0.51538 0.28317 0.51665 0.27353 0.51078 0.24148 0.51485 0.27692 0.51515 0.26801 0.51569 0.26427 0.51311 0.25217 0.50892 0.24347 0.51323 0.26400 0.51241 0.19949 0.51520 0.21669 0.51792 0.21054 2.9701 0.6581 1.3125 3.3132 -71.7336 -85.1069 -86.4799 2.0536 4.0716 0.8348 9.3732 -4.0001 -5.3731 2.0536 4.0716 0.8348 105.1418 -19.3481 10.1735 7.1802 16.5325 -4.3195 24.3910 0.2777 -3.2055 -5.8751 -3988.6385 -692.3888 -502.6879 249.1271 -16.3065 150.3516 85.3181 -61.6589 76.6914 -866.2031 -743.2956 -194.1570 32.1430 -34.2611 60.3682 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645302 0.000000 4.287644 2.847659 0.000000 6.288171 4.516531 2.505664 0.000000 4.752795 3.295393 1.484419 1.548925 0.000000 2.909034 2.463331 1.470496 3.851550 2.500990 0.000000 6.853699 5.627332 3.048158 1.545274 2.555940 4.342761 0.000000 7.086302 5.341460 3.856247 1.546262 2.538807 5.038718 2.554756 0.000000 3.404061 3.309123 2.478892 4.959669 3.844246 1.550989 5.168208 6.318877 0.000000 2.488384 1.270423 2.522111 4.566322 3.124294 1.555491 5.441545 5.489040 2.515957 0.000000 1.423835 2.374950 3.835706 5.801545 4.278879 2.606770 6.630682 6.569738 3.302186 1.469475 0.000000 2.291809 3.049208 5.105768 6.911492 5.419800 3.965517 7.875593 7.519940 4.564810 2.622366 1.394652 0.000000 2.287331 4.405292 6.091213 7.926954 6.390803 4.811563 8.758704 8.505572 5.282740 3.740310 2.285982 1.439131 0.000000 1.397023 4.634710 5.656946 7.568370 6.023081 4.291441 8.184881 8.241665 4.686981 3.645776 2.261010 2.271349 1.389930 0.000000 6.727685 4.397921 2.680580 1.112097 2.160100 4.109439 2.167818 2.165612 5.040308 4.699483 6.064285 7.118383 8.261339 8.021436 0.000000 4.684963 2.777008 2.171371 2.183089 1.116343 2.859376 3.508678 2.665965 4.304492 2.885848 3.964143 4.897623 5.969978 5.828920 2.553973 0.000000 4.464212 3.916816 2.107179 2.178520 1.109522 2.686278 2.744654 2.849902 4.073334 3.431388 4.294709 5.467081 6.225465 5.685589 3.076113 1.792343 0.000000 2.524638 3.279773 2.103695 4.091605 2.698485 1.106462 4.407051 5.136763 2.169331 2.176937 2.720313 4.097862 4.666410 3.896383 4.609358 3.148796 2.407571 0.000000 4.862644 2.632188 1.031918 2.742661 2.081458 2.065187 3.437305 4.107062 2.708292 2.725895 4.173664 5.324369 6.458126 6.193641 2.479034 2.480497 2.975841 2.968263 0.000000 6.797921 6.104972 3.540651 2.192984 2.871324 4.610877 1.107834 2.777833 5.522877 5.744638 6.762462 8.012908 8.751833 8.070869 3.094101 3.821134 2.612559 4.402634 4.162572 0.000000 7.944048 6.492079 4.003068 2.202276 3.521070 5.364869 1.105978 2.850184 6.098358 6.427372 7.669448 8.891405 9.821270 9.279211 2.488236 4.360344 3.795888 5.495376 4.208336 1.788840 0.000000 6.522806 5.438404 2.656448 2.189233 2.743513 3.874005 1.103783 3.512101 4.414095 5.154713 6.365403 7.678369 8.537858 7.897081 2.546043 3.804040 2.978334 4.011497 3.027073 1.789349 1.797959 0.000000 6.940931 5.752993 4.211425 2.196711 2.798128 5.207334 2.840465 1.107489 6.561494 5.701354 6.603934 7.555092 8.390002 8.029562 3.095733 2.977061 2.662078 5.068310 4.689410 2.611492 3.264302 3.821055 0.000000 8.154040 6.284432 4.687386 2.198859 3.509113 5.975740 2.785011 1.105467 7.153745 6.497177 7.633789 8.591468 9.600968 9.331381 2.530933 3.708037 3.844931 6.109872 4.831226 3.073274 2.631925 3.820934 1.786001 0.000000 7.051873 4.987209 4.129615 2.206862 2.798586 5.196238 3.524108 1.106213 6.549601 5.327917 6.362654 7.149385 8.207243 8.121287 2.507265 2.462067 3.253785 5.391636 4.246375 3.816841 3.844899 4.369262 1.789692 1.789812 0.000000 2.881209 3.715116 3.444604 5.927525 4.686664 2.209949 6.150811 7.211888 1.103897 2.764079 3.041927 4.182885 4.670065 3.998314 6.071244 5.039534 4.769951 2.517410 3.728033 6.397674 7.119340 5.416688 7.364182 8.102801 7.394485 0.000000 4.142456 4.263288 2.693055 4.949874 4.051369 2.173870 4.821547 6.385617 1.102949 3.475768 4.264765 5.576448 6.192419 5.434317 5.089342 4.748862 4.179134 2.497301 3.031225 5.131054 5.700773 3.926114 6.590117 7.127991 6.792088 1.796081 0.000000 4.150833 3.161555 2.761597 5.162028 4.197388 2.197875 5.482661 6.558683 1.105873 2.771776 3.730721 4.836109 5.730023 5.358645 5.000159 4.549537 4.676215 3.094548 2.557356 6.024730 6.304029 4.713368 6.969278 7.328356 6.704284 1.792956 1.792020 0.000000 3.337827 2.977231 5.478130 7.131856 5.731119 4.522055 8.241252 7.661871 5.141996 3.013456 2.203333 1.087681 2.274176 3.329109 7.210428 5.052889 5.941464 4.838153 5.522551 8.477642 9.197388 8.098491 7.804112 8.699641 7.154899 4.878839 6.205322 5.209825 0.000000 3.335009 5.316904 7.157767 8.934934 7.409223 5.894191 9.807501 9.437199 6.329269 4.769566 3.340339 2.268051 1.087933 2.212939 9.261403 6.922536 7.236466 5.746100 7.495187 9.783979 10.865991 9.613365 9.300516 10.534688 9.077166 5.668131 7.244814 6.731637 2.761846 0.000000 2.110490 5.633213 6.333051 8.215841 6.694968 4.960992 8.686105 8.886686 5.245972 4.561806 3.266401 3.349570 2.282033 1.086822 8.752568 6.610931 6.220605 4.392433 6.960236 8.463934 9.791046 8.372412 8.576120 9.966303 8.853276 4.474087 5.840991 6.024841 4.391358 2.785961 0.000000 1.3449066 0.2948523 0.2808145 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6375 LenP2D= 21081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.89D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.374140127608 -633.483495504667 -0.109355377059 -633.592658214330 -0.109162709663 -632.925707458001 0.666950756330 -633.632744944339 -0.707037486338 -633.694921339999 -0.062176395660 -633.696901845049 -0.001980505050 -633.697137918515 -0.000236073466 -633.697158055025 -0.000020136510 -633.697161484201 -0.000003429176 -633.697196737292 -0.000035253091 -633.697196785822 -0.000000048530 -633.697196878390 -0.000000092568 -633.697196949420 -0.000000071030 -633.697196955709 -0.000000006289 -633.697196955859 -0.000000000149 -633.697196955890 -0.000000000031 -633.697196955905 -0.000000000015 -633.697196956 18 6.310979574758e+02 -3.259157767893e+03 1.103419730407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16852206e+00 2.58922897e-01 5.16390689e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002234793 0.001183906 -0.001087710 -0.023705518 0.003129857 -0.077364112 0.007831972 0.013160344 0.005755862 0.004440451 0.003075301 -0.000932324 -0.003311259 -0.009536594 -0.002234544 -0.010832540 0.002302505 0.008160022 0.000595845 -0.008626249 0.001158753 -0.003184754 -0.000365242 -0.004278630 0.002804767 -0.006686773 0.008624181 0.023604817 0.001575495 0.068268227 -0.018076965 -0.006615187 0.000883391 0.009619594 0.003009735 0.000540503 -0.000881045 0.000664910 -0.008653514 -0.003110452 -0.002154531 0.009095426 0.002357290 0.002924356 0.003431724 0.000039098 0.000331139 -0.002116875 -0.000998962 -0.001769532 -0.000395335 -0.002487983 -0.007281373 -0.008766574 -0.000213125 -0.001540468 -0.003357121 0.001077714 0.006970158 0.004927839 -0.007826444 -0.000068283 -0.002525784 0.001947424 -0.003584652 0.000648565 0.002032361 0.003884539 0.006644439 -0.006799560 0.000055563 -0.001356037 0.004291238 0.001973102 -0.005628192 0.004656478 -0.001099885 0.000908692 -0.002441839 0.001574072 0.002163042 -0.000423481 -0.001468630 -0.006864714 -0.001979756 0.000255802 -0.007740367 0.009992194 0.003140088 0.000704477 0.008747652 0.001586528 0.011386690 0.077364112 0.012371646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.705784853520 -633.705949218425 -0.000164364905 -633.705948669532 0.000000548893 -633.705949769762 -0.000001100231 -633.706018151238 -0.000068381476 -633.706017974176 0.000000177062 -633.706018335129 -0.000000360953 -633.706018406741 -0.000000071612 -633.706018425743 -0.000000019002 -633.706018426000 -0.000000000257 -633.706018426029 -0.000000000029 -633.706018426019 0.000000000010 -633.706018426 12 6.305640767838e+02 -3.242197130480e+03 1.095293654891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -18.851169 -18.756763 -13.973334 -9.990326 -9.980493 -9.973583 -9.933650 -9.932492 -9.932221 -9.905057 -9.892274 -9.887412 -9.873738 -9.864583 -1.038573 -0.949762 -0.818994 -0.752884 -0.722539 -0.708749 -0.671217 -0.600270 -0.598962 -0.584467 -0.560366 -0.541124 -0.507124 -0.496001 -0.467982 -0.440348 -0.418511 -0.417507 -0.399320 -0.395536 -0.386347 -0.379894 -0.371590 -0.366098 -0.354838 -0.344698 -0.338738 -0.327484 -0.324548 -0.318254 -0.312292 -0.302204 -0.277852 -0.274432 -0.271215 -0.268189 -0.229146 -0.211602 -0.165545 -0.102704 -0.025028 0.031819 0.056152 0.082507 0.095599 0.101137 0.103552 0.107158 0.115923 0.123985 0.126645 0.130940 0.133913 0.143320 0.152742 0.161421 0.168627 0.172504 0.174175 0.180920 0.187090 0.191937 0.199564 0.203296 0.207638 0.216544 0.221339 0.235218 0.239651 0.243523 0.250150 0.259514 0.267836 0.282525 0.295339 0.300644 0.304903 0.307145 0.308826 0.316780 0.325996 0.335877 0.343514 0.348522 0.354888 0.357468 0.371082 0.379143 0.384394 0.393593 0.411075 0.420109 0.428861 0.445725 0.452194 0.464151 0.482988 0.504426 0.511916 0.518347 0.533332 0.558441 0.568166 0.579602 0.607963 0.643245 0.675727 0.711690 0.724544 0.749623 0.773995 0.784405 0.807546 0.841602 0.843901 0.865489 0.892088 0.912965 0.920903 0.946791 0.975989 0.986630 1.001013 1.022125 1.038871 1.047604 1.059197 1.068811 1.081489 1.085854 1.115290 1.117788 1.134488 1.140199 1.163743 1.180056 1.195422 1.209263 1.263251 1.321671 1.342548 1.355859 1.385118 1.569887 1.685081 1.730415 22.322181 22.414705 22.505485 22.536235 22.598389 22.625077 22.642428 22.647700 22.653603 22.681902 22.704649 31.539994 41.484289 41.551686 29.115762 29.117249 22.048360 15.955263 15.956329 15.953990 15.958105 15.955100 15.955058 15.958618 15.959673 15.956213 15.957212 15.957217 2.490884 2.607634 1.768664 1.811433 1.615760 1.563029 1.531485 1.392784 1.556917 1.479399 1.677436 1.528529 1.417295 1.281571 1.525976 1.418862 1.423754 1.270819 1.321953 1.116134 1.349151 1.381112 1.245483 1.567171 1.651131 1.730901 1.541965 1.221030 1.038770 1.467735 1.162835 1.418518 1.273103 1.307550 1.576633 1.195287 1.472831 2.317360 1.759001 1.937958 1.738534 1.816648 2.137852 1.322679 1.201863 1.378221 1.220757 1.184538 1.206166 1.177813 1.341754 1.267467 1.529936 1.259416 1.038197 1.076502 1.229124 0.981737 0.938903 1.449432 1.242651 1.612932 1.237852 1.122314 1.109876 1.251920 1.455254 1.480492 1.844047 1.392906 1.412921 1.321440 1.309606 1.474295 1.630550 1.526321 1.835175 1.496788 1.449047 1.664440 1.445677 1.448694 1.479995 1.744465 1.589507 1.587158 1.854703 1.779701 1.869368 1.841508 2.040409 2.665539 1.855009 2.356654 1.938640 2.404170 2.100074 2.298747 2.329105 2.781621 2.037953 1.899842 2.246066 2.290413 2.982774 2.298493 2.216266 2.192127 2.680012 2.617014 2.607234 2.488546 2.554243 2.720522 2.860972 2.674352 2.814326 2.844605 2.827467 2.942260 3.034714 2.787488 2.909080 3.018263 2.880731 2.774485 2.744341 2.815339 2.652713 2.875527 2.631832 2.646175 2.627442 2.650564 2.640111 2.664521 2.622008 2.751273 2.569406 2.814883 2.796664 2.799169 3.079736 3.715244 5.216942 5.314581 57.408367 57.403598 57.411204 57.407605 57.405964 57.384954 57.394775 57.397191 57.392059 57.374406 57.387535 80.072736 105.844363 105.843237 6.305640767838D+02 PT1391S 2017-11-10T12:56:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.230372 -0.167972 -0.299588 -0.055064 -0.367358 -0.142482 -0.711305 -0.723161 -0.744613 0.065884 0.245671 -0.366619 -0.262315 -0.168555 0.188670 0.210176 0.195999 0.243761 0.252276 0.201451 0.209823 0.247746 0.208236 0.216839 0.220040 0.234712 0.247612 0.222766 0.288097 0.268109 0.271540 0.00000 -9.97358 -9.93365 -9.93249 -9.93222 -9.90506 -9.89227 -9.88741 -9.87374 -9.86458 -1.03857 -0.94976 -0.81899 -0.75288 -0.72254 -0.70875 -0.67122 -0.60027 -0.59896 -0.58447 -0.56037 -0.54112 -0.50712 -0.49600 -0.46798 -0.44035 -0.41851 -0.41751 -0.39932 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1.35586 1.38512 1.56989 1.68508 1.73042 22.32218 22.41470 22.50549 22.53623 22.59839 22.62508 22.64243 22.64770 22.65360 22.68190 22.70465 31.53999 41.48429 41.55169 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 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 -18.85117 -18.75676 -13.97333 -9.99033 -9.98049 -9.97358 -9.93365 -9.93249 -9.93222 -9.90506 -9.89227 -9.88741 -9.87374 -9.86458 -1.03857 -0.94976 -0.81899 -0.75288 -0.72254 -0.70875 -0.67122 -0.60027 -0.59896 -0.58447 -0.56037 -0.54112 -0.50712 -0.49600 -0.46798 -0.44035 -0.41851 -0.41751 -0.39932 -0.39554 -0.38635 -0.37989 -0.37159 -0.36610 -0.35484 -0.34470 -0.33874 -0.32748 -0.32455 -0.31825 -0.31229 -0.30220 -0.27785 -0.27443 -0.27121 -0.26819 -0.22915 -0.21160 -0.16555 -0.10270 -0.02503 0.03182 0.05615 0.08251 0.09560 0.10114 0.10355 0.10716 0.11592 0.12398 0.12665 0.13094 0.13391 0.14332 0.15274 0.16142 0.16863 0.17250 0.17417 0.18092 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85925 0.95866 0.89550 1.10299 1.19897 1.11334 0.26030 0.43074 0.27995 1.13255 0.85914 0.97660 0.86969 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0.20848 0.12682 0.51596 0.29396 0.51373 0.27762 0.51535 0.29166 0.51366 0.23969 0.50220 0.24088 0.51036 0.29542 0.51189 0.28318 0.50817 0.24629 0.51009 0.28733 0.51106 0.27443 0.51127 0.27436 0.51019 0.26350 0.50789 0.24859 0.50917 0.27065 0.50733 0.20766 0.50918 0.22991 0.50919 0.22453 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.232116 -0.216302 -0.297626 -0.058199 -0.360490 -0.162508 -0.695909 -0.705722 -0.717328 0.089063 0.234243 -0.345921 -0.249576 -0.155241 0.190087 0.208648 0.192986 0.246648 0.256912 0.194215 0.204922 0.245538 0.202586 0.214508 0.214368 0.226306 0.243525 0.220177 0.285015 0.260909 0.266284 0.00000 1.17029190e+00 3.18286664e-01 6.33808141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9746 0.8090 1.6110 3.4782 -71.1274 -85.2357 -86.8535 2.8501 4.8664 0.4589 9.9448 -4.1635 -5.7813 2.8501 4.8664 0.4589 108.6634 -19.5081 11.2276 7.1894 19.9442 -2.1840 23.2333 2.2684 -2.0504 -3.2660 -3987.7523 -742.9760 -516.0777 250.8968 -8.6808 139.1843 73.6681 -62.1099 65.4027 -874.5549 -746.7281 -203.5474 37.0009 -32.9554 61.4064 0 -633.7060184 6.781E-9 4.373E-5 7.3937092,-3.0954598,-4.2982493,2.1190033,3.6180832,0.3412074 C01 [X(C11H17N1O2)] 1.1702919 0.3182867 0.6338081 @ 0.000087820 0.000012819 0.000043565 0.000028354 0.000025854 0.000057176 0.000049515 0.000083589 -0.000039477 -0.000005391 0.000006442 -0.000015698 0.000030851 -0.000023122 0.000024614 -0.000028280 -0.000000753 0.000168248 0.000034743 0.000006059 -0.000042433 0.000000895 -0.000053486 0.000007719 -0.000016018 0.000053975 -0.000022027 -0.000089464 -0.000077234 -0.000195795 -0.000019024 0.000015797 -0.000072559 -0.000040390 0.000015121 0.000026739 0.000027210 -0.000031391 0.000006313 -0.000101205 0.000016787 0.000057853 -0.000004162 -0.000002383 -0.000006209 -0.000011763 -0.000033659 0.000008590 0.000005290 0.000023090 0.000028676 0.000007958 -0.000018060 -0.000045135 -0.000018214 -0.000039387 -0.000013808 0.000008509 0.000032646 0.000042042 -0.000055603 -0.000011313 -0.000006200 0.000010602 -0.000024938 -0.000003316 0.000012260 0.000023248 0.000043685 -0.000040085 -0.000013537 -0.000004979 0.000026136 -0.000010462 -0.000032361 0.000020270 0.000006255 0.000007213 -0.000018045 0.000010678 0.000024337 0.000008474 -0.000032129 -0.000047367 0.000000586 0.000008576 -0.000041235 0.000030609 0.000009129 -0.000010780 0.000057561 0.000021790 0.000052609 178.12319999999994 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208139 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11372.inp" -scrdir="/scratch/" chk=000208139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208139 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000204 0.000054 0.085976 0.031038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.524798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.6333674160 174 404 174 53 53 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 31 31 31 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645303 0.000000 4.287644 2.847659 0.000000 6.288172 4.516531 2.505664 0.000000 4.752794 3.295393 1.484418 1.548926 0.000000 2.909034 2.463331 1.470496 3.851551 2.500990 0.000000 6.853700 5.627332 3.048158 1.545273 2.555941 4.342762 0.000000 7.086303 5.341460 3.856247 1.546262 2.538808 5.038719 2.554756 0.000000 3.404062 3.309123 2.478892 4.959669 3.844245 1.550989 5.168208 6.318878 0.000000 2.488385 1.270423 2.522111 4.566322 3.124293 1.555490 5.441546 5.489041 2.515957 0.000000 1.423835 2.374950 3.835705 5.801545 4.278879 2.606769 6.630682 6.569738 3.302186 1.469475 0.000000 2.291809 3.049209 5.105769 6.911492 5.419799 3.965516 7.875594 7.519941 4.564811 2.622366 1.394652 0.000000 2.287331 4.405292 6.091213 7.926954 6.390802 4.811562 8.758704 8.505573 5.282740 3.740310 2.285982 1.439131 0.000000 1.397023 4.634710 5.656946 7.568370 6.023080 4.291441 8.184882 8.241666 4.686981 3.645776 2.261010 2.271348 1.389930 0.000000 6.727686 4.397921 2.680580 1.112097 2.160101 4.109439 2.167818 2.165612 5.040309 4.699483 6.064285 7.118383 8.261339 8.021436 0.000000 4.684963 2.777008 2.171371 2.183089 1.116343 2.859375 3.508678 2.665966 4.304492 2.885847 3.964143 4.897623 5.969978 5.828920 2.553973 0.000000 4.464213 3.916816 2.107178 2.178519 1.109522 2.686278 2.744654 2.849902 4.073334 3.431388 4.294709 5.467081 6.225465 5.685590 3.076113 1.792342 0.000000 2.524638 3.279773 2.103695 4.091605 2.698485 1.106462 4.407052 5.136764 2.169330 2.176936 2.720312 4.097862 4.666410 3.896383 4.609358 3.148795 2.407571 0.000000 4.862645 2.632188 1.031918 2.742661 2.081458 2.065188 3.437304 4.107062 2.708293 2.725895 4.173664 5.324370 6.458126 6.193641 2.479033 2.480497 2.975840 2.968263 0.000000 6.797920 6.104972 3.540651 2.192983 2.871324 4.610876 1.107834 2.777833 5.522876 5.744638 6.762462 8.012908 8.751832 8.070869 3.094100 3.821133 2.612558 4.402633 4.162571 0.000000 7.944049 6.492080 4.003068 2.202276 3.521071 5.364869 1.105978 2.850185 6.098358 6.427372 7.669449 8.891406 9.821271 9.279212 2.488237 4.360345 3.795888 5.495377 4.208337 1.788840 0.000000 6.522807 5.438404 2.656448 2.189233 2.743513 3.874006 1.103783 3.512101 4.414095 5.154713 6.365403 7.678369 8.537858 7.897081 2.546043 3.804040 2.978334 4.011498 3.027072 1.789349 1.797959 0.000000 6.940931 5.752992 4.211425 2.196710 2.798128 5.207334 2.840465 1.107489 6.561493 5.701354 6.603934 7.555092 8.390001 8.029561 3.095732 2.977061 2.662077 5.068310 4.689409 2.611492 3.264302 3.821054 0.000000 8.154040 6.284433 4.687386 2.198858 3.509114 5.975740 2.785010 1.105467 7.153745 6.497178 7.633789 8.591468 9.600968 9.331381 2.530932 3.708037 3.844931 6.109872 4.831225 3.073274 2.631926 3.820933 1.786001 0.000000 7.051873 4.987209 4.129615 2.206862 2.798587 5.196238 3.524108 1.106213 6.549601 5.327917 6.362654 7.149385 8.207242 8.121286 2.507265 2.462067 3.253785 5.391636 4.246374 3.816841 3.844899 4.369261 1.789692 1.789812 0.000000 2.881208 3.715116 3.444604 5.927525 4.686664 2.209948 6.150811 7.211889 1.103897 2.764078 3.041926 4.182885 4.670065 3.998314 6.071244 5.039533 4.769950 2.517409 3.728034 6.397673 7.119340 5.416688 7.364182 8.102800 7.394485 0.000000 4.142456 4.263288 2.693056 4.949874 4.051368 2.173870 4.821548 6.385618 1.102949 3.475768 4.264765 5.576448 6.192419 5.434317 5.089343 4.748861 4.179134 2.497301 3.031225 5.131053 5.700773 3.926115 6.590117 7.127991 6.792087 1.796081 0.000000 4.150834 3.161555 2.761597 5.162028 4.197388 2.197876 5.482661 6.558683 1.105873 2.771775 3.730721 4.836109 5.730024 5.358646 5.000159 4.549537 4.676215 3.094548 2.557356 6.024730 6.304029 4.713368 6.969277 7.328356 6.704284 1.792957 1.792020 0.000000 3.337827 2.977231 5.478130 7.131856 5.731119 4.522054 8.241252 7.661871 5.141997 3.013456 2.203334 1.087682 2.274177 3.329109 7.210428 5.052889 5.941464 4.838152 5.522551 8.477641 9.197388 8.098491 7.804111 8.699641 7.154898 4.878839 6.205322 5.209825 0.000000 3.335009 5.316905 7.157767 8.934934 7.409222 5.894190 9.807501 9.437200 6.329269 4.769566 3.340340 2.268050 1.087933 2.212938 9.261403 6.922536 7.236466 5.746099 7.495187 9.783979 10.865992 9.613365 9.300516 10.534688 9.077166 5.668130 7.244814 6.731638 2.761846 0.000000 2.110490 5.633213 6.333051 8.215841 6.694968 4.960991 8.686106 8.886686 5.245972 4.561806 3.266401 3.349570 2.282033 1.086822 8.752569 6.610930 6.220606 4.392433 6.960236 8.463934 9.791046 8.372412 8.576120 9.966303 8.853275 4.474086 5.840991 6.024841 4.391358 2.785961 0.000000 C11H17NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,13,12,14,5,4,6,11,10,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.1/rA:31OO1NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s6;s2s6;s1s10;s11;s12;s1s13;s4;s5;s5;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3449065 0.2948522 0.2808144 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= 7021 NPrTT= 35325 LenC2= 6375 LenP2D= 21081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.89D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.388578082474 -633.489040236933 -0.100462154459 -633.567534852126 -0.078494615193 -633.018252496264 0.549282355862 -633.662540369580 -0.644287873316 -633.702815583076 -0.040275213496 -633.705599188648 -0.002783605572 -633.705795645050 -0.000196456401 -633.705822370118 -0.000026725068 -633.705824395414 -0.000002025296 -633.705958189226 -0.000133793812 -633.705958023319 0.000000165907 -633.705958333157 -0.000000309838 -633.705958387346 -0.000000054189 -633.705958399219 -0.000000011873 -633.705958399855 -0.000000000636 -633.705958399898 -0.000000000043 -633.705958399903 -0.000000000005 -633.705958400 18 6.305643484678e+02 -3.242197529269e+03 1.095293854985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596651. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.94D+02 1.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 9.60D+01 2.23D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 3.39D-01 7.21D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 1.23D-04 1.02D-03. 51 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 1.68D-08 1.40D-05. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 1.03D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 2.65D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 428 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.816 -10.398 112.576 -15.577 -8.529 115.689 274.134 -24.028 181.628 -53.136 -34.888 243.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1470.800S 2017-11-10T13:02:55.000+01:00 -18.85117 -18.75676 -13.97332 -9.99032 -9.98050 -9.97356 -9.93364 -9.93249 -9.93222 -9.90505 -9.89227 -9.88741 -9.87374 -9.86458 -1.03858 -0.94976 -0.81899 -0.75288 -0.72253 -0.70875 -0.67121 -0.60027 -0.59896 -0.58447 -0.56036 -0.54112 -0.50712 -0.49600 -0.46798 -0.44035 -0.41851 -0.41750 -0.39932 -0.39554 -0.38634 -0.37989 -0.37158 -0.36610 -0.35484 -0.34470 -0.33874 -0.32748 -0.32455 -0.31825 -0.31229 -0.30220 -0.27785 -0.27443 -0.27122 -0.26819 -0.22914 -0.21160 -0.16554 -0.10270 -0.02503 0.03183 0.05615 0.08251 0.09560 0.10114 0.10355 0.10715 0.11592 0.12399 0.12664 0.13094 0.13392 0.14333 0.15275 0.16143 0.16863 0.17248 0.17418 0.18093 0.18709 0.19193 0.19956 0.20330 0.20763 0.21654 0.22133 0.23521 0.23965 0.24355 0.25015 0.25946 0.26782 0.28249 0.29534 0.30064 0.30492 0.30713 0.30880 0.31676 0.32601 0.33587 0.34351 0.34854 0.35489 0.35744 0.37109 0.37915 0.38439 0.39360 0.41107 0.42012 0.42890 0.44572 0.45222 0.46415 0.48301 0.50445 0.51195 0.51836 0.53332 0.55850 0.56821 0.57961 0.60800 0.64324 0.67573 0.71169 0.72455 0.74962 0.77400 0.78439 0.80754 0.84160 0.84390 0.86550 0.89206 0.91297 0.92089 0.94679 0.97598 0.98662 1.00100 1.02214 1.03885 1.04760 1.05918 1.06880 1.08149 1.08580 1.11529 1.11778 1.13449 1.14021 1.16375 1.18005 1.19542 1.20929 1.26325 1.32168 1.34254 1.35586 1.38511 1.56989 1.68506 1.73041 22.32219 22.41470 22.50549 22.53624 22.59839 22.62508 22.64243 22.64770 22.65361 22.68190 22.70466 31.54001 41.48429 41.55169 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.232192 -0.216263 -0.297657 -0.058354 -0.360349 -0.162309 -0.695805 -0.705668 -0.717282 0.088732 0.234706 -0.346004 -0.249634 -0.155252 0.190108 0.208617 0.192939 0.246588 0.256882 0.194182 0.204910 0.245518 0.202565 0.214503 0.214370 0.226272 0.243505 0.220166 0.285015 0.260917 0.266273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.232192 -0.216263 -0.040775 0.131755 0.041207 0.084279 -0.051195 -0.074230 -0.027339 0.088732 0.234706 -0.060989 0.011283 0.111021 0.00000 1.17624936e+00 -9.85991207e-02 -6.92086800e-01 1.74816052e+02 -1.03980350e+01 1.12576072e+02 -1.55769032e+01 -8.52939225e+00 1.15688862e+02 -17.1267 -10.1709 -3.9507 -0.0005 -0.0002 0.0006 24.0540 28.4393 43.3161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6749 27.5164 43.3138 71.2645 106.0776 124.0520 153.3362 167.2113 194.6787 204.8447 223.9628 231.9921 256.1201 293.7880 306.3250 371.3410 402.8321 445.8356 463.5117 506.2896 588.2431 600.2730 670.5531 727.1387 740.2519 753.1012 821.2984 844.3688 847.5880 869.5358 899.1271 906.9998 917.6376 921.6002 941.7075 955.5249 965.1600 1013.9562 1045.8956 1052.4388 1056.3347 1091.5516 1132.7187 1134.8072 1143.5247 1180.7561 1184.5716 1206.4435 1234.7301 1258.3474 1266.5775 1291.0674 1324.7296 1334.5832 1362.7184 1367.6850 1371.8621 1379.7322 1391.3716 1452.2373 1456.2901 1463.2049 1467.8965 1470.8568 1477.0468 1480.2179 1482.3733 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