Gaussian 09 GINC-KIMIK2020 CBGUSER 000213062 EM64L-G09RevD.01 17-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 206.1332999999999 0 1 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3522.inp" -scrdir="/scratch/" chk=000213062.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 000213062 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 7 10 8 27 10 10 11 28 6 7 8 17 9 18 19 20 21 22 23 24 25 26 12 13 14 29 15 30 16 31 16 32 33 1.4634 1.3856 1.4347 0.9775 1.212 1.3982 1.4324 1.0247 1.5387 1.5346 1.5403 1.1201 1.5251 1.1147 1.1073 1.1109 1.1025 1.1064 1.104 1.0963 1.0952 1.0974 1.4101 1.4049 1.3954 1.0866 1.3956 1.0947 1.3988 1.09 1.3987 1.0905 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 10 11 6 6 6 7 7 8 5 5 5 9 9 18 1 1 1 5 5 20 2 2 2 5 5 22 6 6 6 24 24 25 1 1 3 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 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 15 15 15 16 16 16 10 27 11 28 28 7 8 17 8 17 17 9 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 3 4 4 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 117.0071 110.6802 124.8058 117.5513 117.6254 111.7724 110.4332 108.8021 109.3367 107.4549 108.9556 112.6851 109.1017 110.2945 109.4266 110.073 104.9647 108.9197 100.6183 109.6727 112.1852 113.8411 110.7644 111.1761 102.6121 109.2007 112.5303 111.5726 109.3582 111.7369 112.2324 110.762 107.6383 107.0126 107.1947 124.012 106.6623 129.3251 117.0571 122.1876 120.755 119.0571 121.0497 119.8932 119.0652 120.6752 120.2595 120.6288 119.4836 119.8876 120.7348 119.3496 119.9156 119.759 120.1095 120.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 27 27 27 11 11 28 28 10 10 28 28 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 10 10 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 20 21 3 4 5 22 23 1 3 1 3 12 13 12 13 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 90.1484 -151.7925 -35.0433 1.4137 -178.8512 -60.9092 178.5762 62.6255 -178.7719 0.9442 -0.3332 179.3828 179.5066 -0.6597 1.069 -179.0973 165.305 43.5525 -71.2459 -72.7369 165.5105 50.7122 46.803 -74.9496 170.2521 -95.7217 153.7826 26.9989 141.6923 31.1965 -95.5872 23.5794 -86.9164 146.2999 -177.1894 -62.7195 60.6411 -53.8069 60.6629 -175.9764 63.3635 177.8334 -58.806 -58.479 62.5429 -177.6883 63.0894 -175.8887 -56.1199 177.9489 -61.0291 58.7397 179.7918 -0.2374 -0.0445 179.9264 -179.79 0.289 0.0377 -179.8833 0.0138 179.9932 -179.9574 0.022 -0.0002 -179.9756 179.9211 -0.0543 0.023 179.9847 -179.9563 0.0054 -0.03 -179.9916 179.9453 -0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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= 8515 NPrTT= 43165 LenC2= 7459 LenP2D= 24179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00237 0.00299 0.00430 0.00880 0.01070 0.01266 0.01464 0.01616 0.01776 0.01895 0.02001 0.02052 0.02082 0.02106 0.02109 0.02118 0.02127 0.02131 0.03435 0.03524 0.04621 0.04680 0.04801 0.04930 0.05430 0.05509 0.05589 0.05733 0.06070 0.07271 0.08587 0.11544 0.11802 0.12408 0.13648 0.13982 0.15301 0.15869 0.15999 0.16000 0.16000 0.16000 0.16005 0.16016 0.16029 0.16130 0.16653 0.17103 0.21798 0.21966 0.22000 0.22334 0.22553 0.23120 0.23635 0.25046 0.25628 0.27410 0.28701 0.28885 0.29440 0.30298 0.31347 0.31607 0.32446 0.32678 0.32893 0.32998 0.33348 0.33420 0.33984 0.34060 0.34247 0.34492 0.34748 0.34818 0.35132 0.35159 0.37248 0.39967 0.41053 0.41423 0.42480 0.43634 0.44859 0.45055 0.45958 0.46239 0.47654 0.49636 0.51674 0.84271 RFO step: Lambda=-2.32446172D-07. 1 2 3 0.00228870 0.00000237 0.00000000 0.00000147 0.00000036 0.00000036 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 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 2.81252 2.66565 2.78565 1.87202 2.37410 2.61728 2.68781 1.93205 2.93251 2.90962 2.92469 2.10136 2.91992 2.09002 2.09637 2.08318 2.08951 2.08729 2.09511 2.09111 2.08983 2.08826 2.68547 2.68373 2.66328 2.07435 2.66770 2.06334 2.67319 2.07046 2.67169 2.07091 2.06932 2.04185 1.89615 2.23460 2.00054 2.04804 1.95811 1.94734 1.89095 1.89761 1.87837 1.88899 1.99157 1.89592 1.90444 1.89947 1.92003 1.84668 1.92277 1.84102 1.89480 1.93123 1.94398 1.92701 1.96851 1.81833 1.93110 1.92969 1.92362 1.88868 1.93471 1.95970 1.93394 1.88015 1.87881 1.87322 2.17931 1.87323 2.23065 2.04611 2.14593 2.09114 2.09820 2.09241 2.09257 2.08035 2.08780 2.11504 2.09993 2.08498 2.09827 2.11672 2.07498 2.09149 2.08003 2.10061 2.10255 1.94012 -2.25835 -0.19288 -0.00923 3.13090 -1.11713 3.07267 1.04659 3.13459 -0.00852 -0.01192 3.12815 -3.14054 -0.00178 0.00608 -3.13834 2.86440 0.74202 -1.26340 -1.28452 2.87629 0.87087 0.79326 -1.32912 2.94864 -1.27208 2.98212 0.83160 2.84882 0.81984 -1.33068 0.80646 -1.22252 2.91014 3.00561 -1.24957 0.83777 -1.10890 0.91911 3.00645 0.92667 2.95467 -1.24117 -1.02670 1.07712 -3.11162 1.09372 -3.08565 -0.99121 3.10955 -1.06982 1.02462 3.13825 -0.00310 -0.00060 3.14123 -3.13758 0.00533 0.00111 -3.13917 -0.00050 3.14129 3.14085 -0.00055 -0.00055 -3.14102 3.13971 -0.00076 0.00106 -3.14140 -3.14073 0.00000 -0.00054 -3.14127 3.13992 -0.00081 -0.00005 0.00010 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00003 0.00007 0.00010 -0.00006 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00003 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00007 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00000 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 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00011 -0.00024 0.00005 0.00000 0.00005 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00018 -0.00002 0.00052 -0.00002 0.00000 0.00000 -0.00032 0.00024 -0.00032 0.00024 -0.00001 0.00002 -0.00002 0.00002 -0.00017 -0.00016 -0.00014 -0.00016 -0.00014 -0.00012 -0.00016 -0.00014 -0.00012 -0.00096 -0.00074 -0.00079 -0.00096 -0.00073 -0.00078 -0.00097 -0.00074 -0.00079 -0.00017 -0.00023 -0.00018 -0.00015 -0.00021 -0.00016 -0.00017 -0.00023 -0.00018 0.00008 0.00011 0.00011 0.00002 0.00006 0.00005 0.00005 0.00008 0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 0.00036 0.00001 0.00002 -0.00005 -0.00010 -0.00010 0.00005 0.00025 0.00027 -0.00023 0.00005 0.00004 -0.00007 -0.00001 0.00009 -0.00005 0.00001 -0.00007 -0.00004 -0.00007 -0.00003 0.00000 -0.00005 -0.00006 -0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00007 -0.00002 -0.00003 0.00011 0.00030 -0.00011 -0.00006 0.00018 0.00001 0.00011 0.00008 -0.00017 -0.00013 0.00009 0.00015 -0.00014 -0.00002 -0.00019 0.00003 0.00016 0.00044 -0.00009 0.00010 -0.00024 -0.00019 0.00000 -0.00002 0.00006 0.00011 -0.00008 -0.00005 -0.00001 -0.00002 0.00014 -0.00021 0.00002 0.00005 0.00002 0.00000 -0.00014 0.00013 0.00014 -0.00008 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00006 -0.00133 -0.00149 -0.00214 -0.00207 -0.00214 -0.00101 -0.00118 -0.00011 -0.00027 0.00032 0.00032 -0.00061 -0.00061 -0.00062 -0.00038 -0.00049 -0.00075 -0.00050 -0.00062 -0.00052 -0.00027 -0.00038 -0.00090 -0.00091 -0.00061 -0.00094 -0.00095 -0.00064 -0.00088 -0.00089 -0.00059 0.00292 0.00293 0.00283 0.00289 0.00290 0.00281 0.00270 0.00271 0.00261 -0.00001 0.00010 0.00007 -0.00023 -0.00012 -0.00015 -0.00012 -0.00002 -0.00004 -0.00014 -0.00022 -0.00014 -0.00022 0.00012 0.00041 0.00012 0.00041 0.00004 0.00001 0.00012 0.00009 0.00001 -0.00009 -0.00029 -0.00038 0.00008 0.00006 0.00012 0.00010 -0.00011 -0.00009 -0.00001 0.00001 -0.00019 0.00032 -0.00003 0.00002 -0.00005 -0.00010 -0.00012 0.00006 0.00024 0.00031 -0.00022 0.00005 0.00005 -0.00009 -0.00001 0.00006 -0.00002 0.00000 -0.00008 -0.00003 -0.00006 -0.00003 -0.00001 -0.00005 -0.00007 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 -0.00003 -0.00003 0.00019 -0.00011 -0.00007 0.00018 0.00003 0.00009 0.00008 -0.00015 -0.00016 0.00011 0.00019 -0.00020 -0.00002 -0.00019 0.00004 0.00018 0.00054 -0.00032 0.00015 -0.00024 -0.00013 0.00001 -0.00003 0.00001 0.00011 -0.00007 -0.00002 0.00001 -0.00002 0.00018 -0.00024 0.00002 0.00005 0.00001 -0.00001 -0.00017 0.00017 0.00012 -0.00006 -0.00006 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00015 -0.00024 -0.00135 -0.00097 -0.00217 -0.00207 -0.00214 -0.00133 -0.00093 -0.00043 -0.00003 0.00030 0.00034 -0.00062 -0.00058 -0.00080 -0.00053 -0.00062 -0.00091 -0.00064 -0.00073 -0.00067 -0.00041 -0.00050 -0.00187 -0.00165 -0.00140 -0.00189 -0.00167 -0.00142 -0.00185 -0.00163 -0.00138 0.00275 0.00269 0.00265 0.00274 0.00269 0.00264 0.00253 0.00248 0.00243 0.00007 0.00021 0.00018 -0.00020 -0.00006 -0.00009 -0.00007 0.00007 0.00004 -0.00011 -0.00019 -0.00014 -0.00023 0.00008 0.00039 0.00012 0.00043 0.00004 0.00000 0.00013 0.00009 0.00001 -0.00007 -0.00031 -0.00040 0.00009 0.00006 0.00012 0.00010 -0.00011 -0.00009 -0.00003 0.00000 2.81234 2.66596 2.78562 1.87204 2.37405 2.61717 2.68769 1.93210 2.93275 2.90993 2.92447 2.10141 2.91997 2.08993 2.09637 2.08324 2.08949 2.08729 2.09504 2.09108 2.08977 2.08823 2.68546 2.68368 2.66321 2.07433 2.66765 2.06335 2.67316 2.07043 2.67161 2.07089 2.06929 2.04182 1.89634 2.23449 2.00047 2.04822 1.95815 1.94743 1.89103 1.89746 1.87821 1.88910 1.99176 1.89572 1.90442 1.89928 1.92007 1.84686 1.92331 1.84069 1.89495 1.93099 1.94385 1.92703 1.96849 1.81834 1.93120 1.92962 1.92359 1.88869 1.93469 1.95988 1.93370 1.88017 1.87886 1.87323 2.17930 1.87306 2.23082 2.04623 2.14586 2.09109 2.09823 2.09238 2.09257 2.08037 2.08782 2.11500 2.09993 2.08496 2.09829 2.11673 2.07494 2.09151 2.08001 2.10062 2.10256 1.94016 -2.25851 -0.19311 -0.01058 3.12993 -1.11930 3.07060 1.04445 3.13326 -0.00945 -0.01235 3.12812 -3.14024 -0.00144 0.00546 -3.13893 2.86360 0.74149 -1.26403 -1.28542 2.87565 0.87013 0.79259 -1.32953 2.94814 -1.27394 2.98047 0.83020 2.84694 0.81816 -1.33210 0.80462 -1.22416 2.90876 3.00836 -1.24688 0.84042 -1.10615 0.92180 3.00909 0.92920 2.95715 -1.23874 -1.02663 1.07733 -3.11145 1.09352 -3.08571 -0.99130 3.10948 -1.06975 1.02466 3.13815 -0.00329 -0.00074 3.14100 -3.13750 0.00572 0.00123 -3.13873 -0.00045 3.14129 3.14098 -0.00045 -0.00054 -3.14109 3.13940 -0.00115 0.00114 -3.14134 -3.14060 0.00010 -0.00065 -3.14135 3.13989 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.008420 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.218417e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 7 10 8 27 10 10 11 28 6 7 8 17 9 18 19 20 21 22 23 24 25 26 12 13 14 29 15 30 16 31 16 32 33 1.4883 1.4106 1.4741 0.9906 1.2563 1.385 1.4223 1.0224 1.5518 1.5397 1.5477 1.112 1.5452 1.106 1.1094 1.1024 1.1057 1.1045 1.1087 1.1066 1.1059 1.1051 1.4211 1.4202 1.4093 1.0977 1.4117 1.0919 1.4146 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 10 10 11 6 6 6 7 7 8 5 5 5 9 9 18 1 1 1 5 5 20 2 2 2 5 5 22 6 6 6 24 24 25 1 1 3 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 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 15 15 15 16 16 16 10 27 11 28 28 7 8 17 8 17 17 9 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 3 4 4 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 116.9895 108.6412 128.0331 114.6224 117.344 112.1916 111.5745 108.3437 108.725 107.6229 108.2312 114.1087 108.6285 109.1163 108.8314 110.0094 105.8072 110.1664 105.4825 108.5639 110.6513 111.382 110.4097 112.7876 104.1828 110.6438 110.5632 110.2151 108.2134 110.8508 112.2823 110.8067 107.7247 107.6478 107.3277 124.8653 107.328 127.8066 117.2336 122.9526 119.8136 120.2182 119.8862 119.8956 119.195 119.6222 121.1827 120.3172 119.4607 120.2221 121.2791 118.8875 119.8334 119.1768 120.3559 120.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 27 27 27 11 11 28 28 10 10 28 28 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 18 18 18 19 19 19 4 4 13 13 4 4 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 10 10 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 20 21 3 4 5 22 23 1 3 1 3 12 13 12 13 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 111.1609 -129.394 -11.051 -0.5288 179.3875 -64.007 176.051 59.9652 179.5988 -0.4881 -0.6831 179.23 -179.94 -0.1022 0.3486 -179.8137 164.1178 42.5148 -72.3876 -73.5975 164.7995 49.897 45.4502 -76.1528 168.9447 -72.8848 170.8628 47.6472 163.2256 46.9733 -76.2424 46.207 -70.0453 166.739 172.2088 -71.5951 48.0006 -63.5351 52.661 172.2567 53.0943 169.2904 -71.1139 -58.8255 61.7146 -178.2829 62.6655 -176.7944 -56.7919 178.164 -61.2959 58.7066 179.8087 -0.1774 -0.0344 179.9795 -179.7701 0.3052 0.0636 -179.8611 -0.0284 179.9825 179.9577 -0.0314 -0.0313 -179.9669 179.8922 -0.0434 0.0606 -179.9888 -179.9504 0.0002 -0.0307 -179.9813 179.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828779 0.000000 2.295054 5.513370 0.000000 2.232874 5.978934 2.360401 0.000000 2.439884 2.455089 3.387511 4.327770 0.000000 3.317923 3.802676 3.172287 4.716594 1.538741 0.000000 1.463436 2.861232 2.744554 3.604725 1.534607 2.544504 0.000000 3.678669 1.434709 4.827134 5.750123 1.540294 2.528855 2.508562 0.000000 4.486425 4.457509 4.351592 5.633498 2.550208 1.525052 3.893490 3.155646 0.000000 1.385575 5.074909 1.211951 1.398192 3.217118 3.507216 2.429614 4.660498 4.628936 0.000000 3.618694 7.371958 2.993394 1.432369 5.556770 5.673760 4.906773 7.040129 6.471904 2.508570 0.000000 4.629590 8.281752 4.381381 2.424393 6.663884 6.913890 6.028033 8.101475 7.608773 3.745138 1.410125 0.000000 4.321314 8.015949 2.876575 2.483773 5.945907 5.710454 5.362397 7.466699 6.489177 2.979119 1.404851 2.447064 0.000000 5.937522 9.625910 5.345769 3.705551 7.891692 7.977652 7.290629 9.368239 8.598340 4.921109 2.418037 1.395393 2.806267 0.000000 5.702738 9.400634 4.215733 3.743529 7.302261 6.972556 6.756635 8.831152 7.636800 4.372528 2.413784 2.803958 1.395623 2.419722 0.000000 6.393022 10.132006 5.286291 4.224442 8.175370 8.009957 7.609504 9.698279 8.617169 5.179894 2.793049 2.427441 2.428858 1.398765 1.398693 0.000000 2.417905 2.740322 3.646904 4.019411 1.120120 2.175639 2.154274 2.179004 2.692834 3.205272 5.246911 6.202079 5.807370 7.449252 7.127462 7.857803 0.000000 3.039909 4.605613 2.243989 3.985729 2.175503 1.114679 2.660646 3.477992 2.167738 2.793670 4.772493 6.069164 4.666391 7.049645 5.899334 6.984348 2.604197 0.000000 3.947789 4.043904 3.597626 5.456507 2.185360 1.107305 2.892764 2.705143 2.170505 4.133873 6.387092 7.695263 6.290658 8.729285 7.534701 8.666134 3.096687 1.762408 0.000000 1.993733 2.371798 3.711251 4.191479 2.208325 3.480305 1.110934 2.585470 4.737249 3.220198 5.567151 6.556030 6.176606 7.876011 7.566416 8.322261 2.706696 3.747439 3.722705 0.000000 2.107968 3.648713 2.436335 3.891520 2.222236 2.645476 1.102519 3.100994 4.154127 2.563872 5.024394 6.266580 5.227562 7.431072 6.588427 7.575752 3.052315 2.576571 2.641734 1.821589 0.000000 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|32 H 1S|2S|33 H 1S|2S 1.13231 0.85938 0.94416 0.88137 1.00569 1.26132 1.18177 0.18821 0.45629 0.37717 1.13229 0.85955 0.94367 0.89016 1.32105 1.17347 0.96877 0.52241 0.41504 0.20236 1.13242 0.85926 0.96859 0.83742 1.27524 1.09004 1.06044 0.41752 0.39804 0.20695 1.15909 0.83119 0.81824 0.74974 0.97487 1.17123 0.98203 0.15834 0.45852 0.18236 1.17433 0.81408 0.72943 0.53710 0.86494 0.87154 0.89039 0.01710 0.02999 0.10874 1.17426 0.81423 0.72119 0.63403 0.93825 0.87134 0.86159 0.20506 0.08576 0.10789 1.17440 0.81408 0.74522 0.66335 0.71507 0.91753 0.95779 0.03844 0.12571 0.21133 1.17439 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1.7788 -1.5751 2.4006 -93.4636 -100.1017 -88.8928 -4.7279 -4.6640 -3.4567 0.6891 -5.9490 5.2599 -4.7279 -4.6640 -3.4567 154.6885 -32.1522 0.4384 19.8022 47.0240 31.6731 41.6266 3.3840 10.5241 20.0789 -6518.8904 -557.1053 -683.5516 -279.4484 -227.7168 -202.1058 -127.2061 -26.0967 -125.1974 -1244.5431 -1136.0930 -233.5194 -150.6112 -41.9018 -85.1376 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 0 206.1332999999999 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224419 0.000000 2.365212 5.773390 0.000000 2.252066 6.474318 2.372721 0.000000 2.483109 2.517053 3.793961 4.521440 0.000000 3.130308 3.879147 3.621926 4.606279 1.551815 0.000000 1.488324 3.005712 2.819753 3.640941 1.539705 2.565882 0.000000 3.810812 1.474103 4.973078 5.963339 1.547677 2.563143 2.509180 0.000000 4.380734 4.503845 5.031850 5.698278 2.598937 1.545153 3.941076 3.238518 0.000000 1.410599 5.445304 1.256317 1.385003 3.471659 3.584421 2.471933 4.826050 4.891924 0.000000 3.643577 7.859813 3.034145 1.422328 5.821306 5.681150 4.958991 7.271976 6.706491 2.523620 0.000000 4.633314 8.822386 4.429538 2.427433 6.854175 6.775482 6.061890 8.339461 7.645726 3.755632 1.421087 0.000000 4.408568 8.477814 2.959851 2.497473 6.365748 6.005732 5.483142 7.741117 7.093344 3.049811 1.420168 2.458285 0.000000 5.972977 10.184439 5.431631 3.728050 8.155278 7.947325 7.362130 9.644528 8.779801 4.967171 2.453926 1.409348 2.836520 0.000000 5.798458 9.888756 4.322281 3.767382 7.750492 7.304891 6.894788 9.134796 8.304832 4.456798 2.442453 2.815302 1.411684 2.439232 0.000000 6.472765 10.673912 5.397816 4.259564 8.557719 8.188176 7.730632 10.008808 9.083539 5.259683 2.838648 2.449503 2.462555 1.414590 1.413797 0.000000 2.595221 2.705971 4.387425 4.539465 1.111992 2.175042 2.154976 2.169948 2.725852 3.768109 5.882554 6.728116 6.638370 8.073795 7.997788 8.644159 0.000000 2.707286 4.678421 2.904909 3.713476 2.174353 1.105988 2.666770 3.493242 2.171159 2.822132 4.676831 5.767566 4.988035 6.893738 6.258064 7.114017 2.601589 0.000000 3.715847 4.145522 3.639303 5.136423 2.183195 1.109353 2.908646 2.719901 2.188885 3.958850 6.111289 7.328917 6.202737 8.428321 7.475257 8.501550 3.084626 1.767006 0.000000 2.075157 2.568350 3.643424 4.229220 2.187038 3.518338 1.102372 2.651676 4.770975 3.205209 5.579919 6.586234 6.196460 7.917566 7.597039 8.368924 2.563582 3.734549 3.838674 0.000000 2.117915 3.597197 2.322365 3.850339 2.198797 2.743536 1.105721 2.905646 4.262352 2.499078 4.993218 6.248216 5.231485 7.444950 6.619035 7.613647 3.082784 2.793740 2.669107 1.813282 0.000000 4.147323 2.047164 4.848867 6.229411 2.194585 2.913925 2.696493 1.104546 3.805037 4.959422 7.465129 8.644927 7.757485 9.897567 9.137472 10.126556 3.089657 3.800471 2.641849 2.842669 2.667620 0.000000 4.652851 2.134139 5.748962 6.708923 2.193246 2.722629 3.477971 1.108687 2.848125 5.622209 7.983459 9.020668 8.439512 10.307517 9.805717 10.670269 2.584355 3.788299 2.878512 3.721965 3.851420 1.792965 0.000000 4.353471 4.701457 5.372122 5.565285 2.859896 2.197534 4.179790 3.675966 1.106567 4.980318 6.595357 7.363959 7.172844 8.527215 8.361826 8.985027 2.537360 2.538246 3.112339 4.929662 4.728858 4.454952 3.326245 0.000000 5.084748 4.208730 5.833936 6.636210 2.903649 2.215021 4.380547 2.982524 1.105890 5.738394 7.711234 8.673346 8.092527 9.838451 9.332779 10.145118 3.067988 3.109851 2.569777 5.055319 4.694321 3.546568 2.250931 1.786786 0.000000 5.059568 5.548083 5.296247 6.050017 3.551249 2.195838 4.740618 4.211550 1.105060 5.307735 6.874071 7.813205 7.105066 8.825994 8.208287 9.011974 3.755857 2.498793 2.530776 5.666998 4.894778 4.616910 3.792458 1.785240 1.781041 0.000000 4.362078 0.990630 6.188880 6.558831 2.730583 4.103138 3.393728 2.021846 4.494894 5.684465 7.969312 8.809616 8.721621 10.197512 10.121189 10.800142 2.503346 4.856991 4.588630 2.973181 4.188781 2.877978 2.396265 4.465858 4.208987 5.588752 0.000000 2.269805 6.322496 3.218081 1.022395 4.539604 4.832694 3.757917 5.978163 5.793073 2.035547 2.098621 2.566993 3.392432 3.972914 4.540864 4.786072 4.320169 4.034369 5.526656 4.188690 4.230950 6.397072 6.705961 5.483937 6.697017 6.256886 6.265446 0.000000 4.586302 8.623768 4.928640 2.637563 6.795998 6.878179 6.070241 8.272919 7.659418 4.020370 2.186088 1.097697 3.452605 2.175628 3.912998 3.442768 6.502794 5.938956 7.561633 6.488361 6.441219 8.696799 8.940020 7.239935 8.654957 7.930059 8.499539 2.328020 0.000000 4.170950 7.985544 2.242849 2.744431 5.892089 5.464525 4.997748 7.167039 6.650294 2.760993 2.177606 3.445508 1.091874 3.928364 2.186595 3.455415 6.334402 4.516488 5.492641 5.764713 4.559120 7.058550 7.869053 6.889947 7.592145 6.645411 8.334526 3.753803 4.351588 0.000000 6.795823 10.963642 6.464336 4.595748 8.986632 8.823710 8.230903 10.487923 9.573375 5.904975 3.443079 2.169235 3.932132 1.095639 3.436285 2.182147 8.806003 7.779281 9.373210 8.733873 8.396660 10.805701 11.133884 9.227280 10.634799 9.629520 10.906000 4.656618 2.495329 5.023955 0.000000 6.525947 10.475906 4.749341 4.656508 8.329453 7.777125 7.480435 9.646288 8.791100 5.133085 3.431304 3.911168 2.165297 3.434030 1.095877 2.177454 8.686883 6.759575 7.806195 8.216291 7.062901 9.544291 10.300407 8.958591 9.794490 8.606152 10.784146 5.508229 5.008865 2.506559 4.345481 0.000000 7.565864 11.762289 6.412281 5.354499 9.628700 9.206175 8.810712 11.077685 10.064116 6.338784 3.933679 3.442586 3.453205 2.183078 2.183551 1.095035 9.721272 8.123477 9.488794 9.452350 8.660418 11.175673 11.725290 9.969827 11.134777 9.930290 11.893076 5.861588 4.347829 4.359972 2.519483 2.514215 0.000000 1.3063446 0.1831455 0.1774780 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= 186 186 186 186 186 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 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= 8515 NPrTT= 43165 LenC2= 7362 LenP2D= 23826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.576278695409 -746.560387751731 0.015890943679 -746.830351403353 -0.269963651622 -746.814363589574 0.015987813779 -746.920305569031 -0.105941979457 -746.943956984594 -0.023651415563 -746.944502426372 -0.000545441778 -746.944606912579 -0.000104486207 -746.944613358204 -0.000006445626 -746.944620781222 -0.000007423017 -746.944620762374 0.000000018848 -746.944621058066 -0.000000295692 -746.944621112161 -0.000000054095 -746.944621132487 -0.000000020326 -746.944621133414 -0.000000000927 -746.944621133452 -0.000000000038 -746.944621133470 -0.000000000018 -746.944621133 17 7.439690476222e+02 -3.889163346738e+03 1.325573807491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35016276e-01 6.99851610e-01 -6.19680478e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005720900 -0.001052206 -0.013905224 -0.008882708 -0.017166334 -0.018722400 0.001777228 -0.002953010 0.064933464 0.006296656 0.001078705 0.012078782 -0.005553448 -0.003397459 0.006792273 0.013017271 0.001836499 0.005625671 -0.005469082 -0.007964008 -0.013605380 -0.001537665 0.001883935 0.005012570 -0.002097785 0.004434930 0.005678353 0.013686892 0.004734021 -0.065958242 -0.017683120 -0.004416789 -0.012512149 -0.001345538 -0.000382819 0.000610068 -0.008613685 -0.002783568 0.011603209 0.007722487 0.002410238 -0.008216805 0.003453171 0.000779724 0.007672208 0.010414283 0.002887314 0.004482479 -0.002633080 -0.004806073 0.002203632 -0.006844992 0.000601442 -0.001944935 -0.002000212 -0.001789661 -0.000894090 -0.004652149 0.002877508 0.007838696 -0.001583850 0.001072814 0.002302663 0.002792405 0.004043051 0.004483537 -0.000626193 0.003092512 0.005850891 0.003590731 0.003188570 -0.004750009 -0.006760851 0.001100507 -0.001161780 0.000331301 0.002145135 0.004891717 0.003182540 0.007321914 -0.007271747 -0.002737752 -0.000972051 0.004277646 -0.002686848 -0.000579129 -0.006434123 0.001297777 0.000438439 -0.003121993 0.002799306 0.000861167 -0.002691897 0.000529741 0.000042158 0.003419129 0.005096267 0.001432522 0.001433786 0.065958242 0.011146935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.956962901671 -746.957116042512 -0.000153140841 -746.957109848772 0.000006193740 -746.957118977474 -0.000009128702 -746.957112208625 0.000006768849 -746.957111307641 0.000000900984 -746.957112682307 -0.000001374666 -746.957112705388 -0.000000023081 -746.957112718103 -0.000000012715 -746.957112718313 -0.000000000210 -746.957112718369 -0.000000000056 -746.957112718361 0.000000000008 -746.957112718 12 7.432858794246e+02 -3.847033702894e+03 1.304881812064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -18.801690 -18.763850 -18.754137 -14.049238 -10.052677 -9.959961 -9.948326 -9.947966 -9.912494 -9.912397 -9.910989 -9.907374 -9.903952 -9.901608 -9.897874 -9.888704 -1.010433 -0.931491 -0.928948 -0.875379 -0.773625 -0.740808 -0.689419 -0.678775 -0.664541 -0.627660 -0.585098 -0.569390 -0.558437 -0.523058 -0.516505 -0.499034 -0.475525 -0.455864 -0.441543 -0.424063 -0.415034 -0.401716 -0.398123 -0.391133 -0.386735 -0.383266 -0.376515 -0.372682 -0.354473 -0.338926 -0.336141 -0.321536 -0.313054 -0.311222 -0.306160 -0.298278 -0.289025 -0.279343 -0.273424 -0.250985 -0.234255 -0.228439 -0.221467 -0.197478 -0.045389 -0.039840 0.004795 0.028682 0.051814 0.063764 0.078521 0.093629 0.098453 0.103369 0.112902 0.120156 0.121213 0.129724 0.131321 0.137973 0.142099 0.151502 0.156647 0.162232 0.168294 0.173004 0.178889 0.187756 0.192679 0.198347 0.206646 0.212706 0.220620 0.222590 0.244884 0.256739 0.263010 0.268547 0.281350 0.283802 0.290435 0.291847 0.298575 0.305013 0.309938 0.321675 0.328943 0.330240 0.342566 0.347736 0.355224 0.359747 0.368810 0.380764 0.386452 0.392976 0.398637 0.404452 0.412039 0.417866 0.423441 0.435715 0.438781 0.447706 0.461575 0.470898 0.476762 0.490424 0.500241 0.502995 0.541220 0.557817 0.588073 0.601143 0.610348 0.620995 0.634867 0.650241 0.657863 0.666732 0.703753 0.747042 0.771401 0.778502 0.796279 0.820276 0.841233 0.853464 0.857702 0.888708 0.890828 0.902751 0.911930 0.927160 0.941780 0.961464 0.989317 0.997599 1.005967 1.017859 1.025862 1.050509 1.060468 1.087910 1.097603 1.121796 1.141985 1.150054 1.162784 1.185975 1.202110 1.213106 1.267716 1.291770 1.326111 1.359165 1.394744 1.449268 1.487448 1.643671 1.704774 1.750177 22.284748 22.384207 22.456397 22.542135 22.555492 22.564901 22.587593 22.630267 22.654149 22.666765 22.671349 22.768077 31.491419 41.480557 41.523876 41.542454 29.116285 29.119025 29.117273 22.044481 15.958971 15.957353 15.959589 15.958153 15.957724 15.954922 15.956258 15.955942 15.956231 15.954637 15.958222 15.957635 2.407151 2.698274 2.613698 2.041377 1.547954 1.469998 1.650604 1.603560 1.525789 1.712879 1.628091 1.447234 1.515140 1.485374 1.467028 1.478595 1.478719 1.435133 1.363220 1.352721 1.425188 1.420571 1.425361 1.387103 1.536616 1.317633 1.193583 1.474373 1.408792 1.263021 1.369590 1.419170 1.508609 1.602827 1.393206 1.341521 1.312911 1.633643 1.806413 2.226062 2.442920 1.141448 2.218986 1.568152 1.796615 1.374384 2.164642 1.591051 1.912493 1.529069 1.466948 1.318379 1.306250 1.744279 1.433947 1.079306 1.280816 1.545621 1.327119 1.291221 1.135293 1.412368 1.347318 1.557409 1.296603 1.421540 1.461452 1.045524 1.303827 1.862975 1.282699 1.531202 1.401654 0.988237 1.703707 1.483660 1.818336 1.456276 1.521094 1.393991 1.544888 1.617946 1.303287 1.628234 1.711258 1.493769 1.436370 1.373931 1.725009 1.798428 1.735580 1.915700 1.594393 1.566230 1.836326 1.578061 1.963000 1.892826 1.793716 2.077287 2.113028 2.385673 1.907136 2.078288 2.082599 1.740488 1.982887 2.329589 1.978790 2.746573 2.343879 1.875452 2.092026 2.161396 2.524884 2.362673 2.563103 2.008649 2.363205 2.520658 3.031138 2.648477 2.484862 2.711404 2.716878 2.921349 3.044370 2.646721 2.871291 2.769051 2.851040 2.837364 2.863132 3.036381 2.912634 2.874902 3.010027 2.805302 2.746686 2.995600 2.842428 2.766113 2.795659 2.564338 2.745614 2.644115 2.622100 2.694569 2.806449 2.687893 2.650212 2.725871 2.796902 2.984225 2.922434 2.774364 3.002693 3.317587 3.372168 4.790368 5.087057 5.170953 57.408656 57.395360 57.413456 57.408204 57.406003 57.398127 57.402929 57.391883 57.389273 57.374945 57.395826 57.381174 80.072492 105.851188 105.845048 105.844638 7.432858794246D+02 PT1908.800S 2017-11-17T16:24:57.000+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 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287661 -0.428781 -0.245917 -0.485614 -0.037662 -0.413604 -0.362932 -0.385973 -0.714222 0.261050 0.480510 -0.457414 -0.353478 -0.195867 -0.223810 -0.260298 0.205021 0.263353 0.196197 0.257427 0.234554 0.214798 0.206945 0.212692 0.210561 0.226347 0.334357 0.327373 0.230895 0.300084 0.228866 0.230252 0.231951 0.00000 -9.95996 -9.94833 -9.94797 -9.91249 -9.91240 -9.91099 -9.90737 -9.90395 -9.90161 -9.89787 -9.88870 -1.01043 -0.93149 -0.92895 -0.87538 -0.77362 -0.74081 -0.68942 -0.67878 -0.66454 -0.62766 -0.58510 -0.56939 -0.55844 -0.52306 -0.51651 -0.49903 -0.47552 -0.45586 -0.44154 -0.42406 -0.41503 -0.40172 -0.39812 -0.39113 -0.38673 -0.38327 -0.37651 -0.37268 -0.35447 -0.33893 -0.33614 -0.32154 -0.31305 -0.31122 -0.30616 -0.29828 -0.28902 -0.27934 -0.27342 -0.25099 -0.23426 -0.22844 -0.22147 -0.19748 -0.04539 -0.03984 0.00479 0.02868 0.05181 0.06376 0.07852 0.09363 0.09845 0.10337 0.11290 0.12016 0.12121 0.12972 0.13132 0.13797 0.14210 0.15150 0.15665 0.16223 0.16829 0.17300 0.17889 0.18776 0.19268 0.19835 0.20665 0.21271 0.22062 0.22259 0.24488 0.25674 0.26301 0.26855 0.28135 0.28380 0.29043 0.29185 0.29857 0.30501 0.30994 0.32168 0.32894 0.33024 0.34257 0.34774 0.35522 0.35975 0.36881 0.38076 0.38645 0.39298 0.39864 0.40445 0.41204 0.41787 0.42344 0.43571 0.43878 0.44771 0.46157 0.47090 0.47676 0.49042 0.50024 0.50299 0.54122 0.55782 0.58807 0.60114 0.61035 0.62100 0.63487 0.65024 0.65786 0.66673 0.70375 0.74704 0.77140 0.77850 0.79628 0.82028 0.84123 0.85346 0.85770 0.88871 0.89083 0.90275 0.91193 0.92716 0.94178 0.96146 0.98932 0.99760 1.00597 1.01786 1.02586 1.05051 1.06047 1.08791 1.09760 1.12180 1.14199 1.15005 1.16278 1.18597 1.20211 1.21311 1.26772 1.29177 1.32611 1.35917 1.39474 1.44927 1.48745 1.64367 1.70477 1.75018 22.28475 22.38421 22.45640 22.54214 22.55549 22.56490 22.58759 22.63027 22.65415 22.66676 22.67135 22.76808 31.49142 41.48056 41.52388 41.54245 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 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 -18.80169 -18.76385 -18.75414 -14.04924 -10.05268 -9.95996 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|32 H 1S|2S|33 H 1S|2S 1.13236 0.85936 0.94427 0.89931 0.98905 1.25475 1.18079 0.20053 0.46461 0.39074 1.13237 0.85948 0.94814 0.90603 1.32940 1.12929 0.97345 0.53265 0.39780 0.22594 1.13251 0.85918 0.97255 0.85726 1.27553 1.07642 1.03363 0.43311 0.38227 0.24998 1.15908 0.83119 0.82030 0.73776 0.97768 1.14566 1.01458 0.13903 0.41659 0.21812 1.17435 0.81411 0.72978 0.53648 0.85358 0.87359 0.89149 -0.00928 0.04056 0.14673 1.17429 0.81426 0.72252 0.63529 0.91456 0.86606 0.87750 0.17629 0.07414 0.13537 1.17442 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0.26252 0.50700 0.19379 0.51603 0.25757 0.51571 0.25781 0.51564 0.25543 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315777 -0.434547 -0.272456 -0.459987 -0.051373 -0.390266 -0.314778 -0.372261 -0.698152 0.249391 0.480581 -0.443766 -0.356522 -0.195718 -0.210282 -0.257433 0.201529 0.228822 0.201121 0.249242 0.234836 0.216390 0.204612 0.210756 0.206588 0.225812 0.332412 0.328278 0.221921 0.299210 0.226402 0.226484 0.228930 0.00000 -7.52359315e-02 1.11061449e+00 -6.75245439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1912 2.8229 -1.7163 3.3092 -88.3843 -101.8077 -89.7434 -6.6604 -1.3912 -4.7250 4.9275 -8.4959 3.5684 -6.6604 -1.3912 -4.7250 128.5519 -16.8390 -2.4251 30.0668 64.6506 15.3102 24.8875 3.0720 5.6014 5.9773 -6859.6575 -673.8251 -571.3275 -377.7159 -97.0730 -203.7219 -74.1468 -59.8294 -81.8373 -1415.1676 -1131.2712 -218.0914 -162.5106 -88.4521 -67.9121 0 -746.9571127 5.102E-9 3.763E-5 3.6634919,-6.3165078,2.653016,-4.951829,-1.0343118,-3.5128972 C01 [X(C12H17N1O3)] -0.0752359 1.1106145 -0.6752454 @ -0.000110068 -0.000044560 -0.000094636 0.000059564 0.000007279 0.000009828 -0.000018500 0.000002430 -0.000012396 -0.000010642 -0.000051996 0.000024957 -0.000135109 -0.000023978 0.000009848 0.000033203 0.000045033 0.000085302 0.000127574 0.000016173 0.000037085 0.000033141 0.000014335 -0.000003625 -0.000034686 0.000025409 -0.000016342 0.000176879 -0.000003621 0.000090824 -0.000048824 0.000010737 -0.000000421 0.000043895 0.000005572 0.000017736 0.000022112 0.000028394 -0.000010625 -0.000021519 -0.000009447 0.000003087 0.000005802 0.000004219 -0.000031602 -0.000018744 -0.000010901 0.000007562 0.000009028 0.000012652 -0.000019230 -0.000040402 0.000004594 -0.000015794 -0.000013244 -0.000001022 -0.000003988 0.000000578 0.000004677 -0.000030243 -0.000009437 0.000010643 -0.000004384 -0.000012200 0.000007424 0.000009035 0.000019922 -0.000011018 -0.000020620 -0.000004147 -0.000010136 0.000007373 0.000027741 0.000017452 -0.000002643 0.000009910 -0.000019305 -0.000011233 -0.000041647 -0.000007022 -0.000001380 -0.000022149 0.000004352 -0.000026888 0.000002288 -0.000014565 0.000008127 0.000000973 -0.000011268 -0.000000660 -0.000009865 -0.000010433 0.000003872 -0.000007532 0.000007888 -0.000003617 -0.000013896 0.000000010 -0.000004309 206.1332999999999 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213062 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25691.inp" -scrdir="/scratch/" chk=000213062-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 000213062 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000055 0.087878 0.030125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.916153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.9089204310 194 452 194 60 60 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 0 206.1332999999999 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224419 0.000000 2.365212 5.773390 0.000000 2.252066 6.474318 2.372720 0.000000 2.483110 2.517053 3.793962 4.521441 0.000000 3.130309 3.879147 3.621927 4.606279 1.551815 0.000000 1.488323 3.005712 2.819752 3.640941 1.539704 2.565882 0.000000 3.810812 1.474102 4.973079 5.963339 1.547677 2.563143 2.509180 0.000000 4.380734 4.503846 5.031851 5.698278 2.598937 1.545152 3.941076 3.238519 0.000000 1.410599 5.445304 1.256317 1.385003 3.471659 3.584421 2.471932 4.826050 4.891924 0.000000 3.643577 7.859813 3.034144 1.422327 5.821306 5.681151 4.958990 7.271975 6.706491 2.523620 0.000000 4.633314 8.822386 4.429537 2.427433 6.854175 6.775482 6.061889 8.339461 7.645726 3.755632 1.421087 0.000000 4.408568 8.477815 2.959851 2.497473 6.365749 6.005733 5.483142 7.741117 7.093344 3.049811 1.420169 2.458285 0.000000 5.972977 10.184439 5.431630 3.728049 8.155278 7.947325 7.362129 9.644528 8.779800 4.967170 2.453927 1.409349 2.836520 0.000000 5.798457 9.888756 4.322280 3.767382 7.750492 7.304891 6.894787 9.134796 8.304832 4.456798 2.442453 2.815301 1.411683 2.439232 0.000000 6.472765 10.673912 5.397816 4.259563 8.557719 8.188176 7.730631 10.008808 9.083539 5.259682 2.838648 2.449503 2.462554 1.414590 1.413796 0.000000 2.595222 2.705971 4.387425 4.539466 1.111992 2.175042 2.154976 2.169948 2.725853 3.768110 5.882555 6.728117 6.638371 8.073796 7.997788 8.644159 0.000000 2.707287 4.678421 2.904910 3.713477 2.174353 1.105988 2.666770 3.493242 2.171159 2.822133 4.676832 5.767566 4.988036 6.893739 6.258064 7.114018 2.601589 0.000000 3.715847 4.145521 3.639303 5.136423 2.183194 1.109353 2.908645 2.719900 2.188884 3.958850 6.111289 7.328916 6.202737 8.428321 7.475257 8.501550 3.084625 1.767006 0.000000 2.075156 2.568350 3.643424 4.229221 2.187038 3.518338 1.102372 2.651676 4.770975 3.205210 5.579918 6.586234 6.196460 7.917566 7.597039 8.368924 2.563582 3.734549 3.838673 0.000000 2.117915 3.597196 2.322366 3.850339 2.198796 2.743536 1.105721 2.905646 4.262352 2.499078 4.993217 6.248216 5.231485 7.444950 6.619035 7.613647 3.082784 2.793741 2.669107 1.813281 0.000000 4.147323 2.047164 4.848867 6.229411 2.194585 2.913924 2.696493 1.104546 3.805037 4.959422 7.465128 8.644927 7.757485 9.897566 9.137471 10.126555 3.089657 3.800471 2.641848 2.842669 2.667619 0.000000 4.652852 2.134138 5.748963 6.708923 2.193246 2.722629 3.477972 1.108687 2.848125 5.622209 7.983460 9.020668 8.439512 10.307517 9.805718 10.670269 2.584354 3.788299 2.878512 3.721965 3.851420 1.792965 0.000000 4.353470 4.701457 5.372122 5.565284 2.859895 2.197534 4.179789 3.675965 1.106568 4.980317 6.595356 7.363958 7.172844 8.527214 8.361826 8.985026 2.537360 2.538245 3.112338 4.929661 4.728858 4.454952 3.326245 0.000000 5.084749 4.208730 5.833937 6.636210 2.903649 2.215021 4.380547 2.982524 1.105891 5.738394 7.711234 8.673346 8.092528 9.838451 9.332779 10.145118 3.067988 3.109850 2.569776 5.055319 4.694321 3.546568 2.250931 1.786787 0.000000 5.059569 5.548083 5.296248 6.050017 3.551249 2.195838 4.740618 4.211550 1.105059 5.307735 6.874071 7.813205 7.105066 8.825993 8.208287 9.011974 3.755856 2.498792 2.530777 5.666998 4.894778 4.616910 3.792458 1.785240 1.781041 0.000000 4.362079 0.990630 6.188881 6.558832 2.730584 4.103138 3.393729 2.021846 4.494895 5.684465 7.969312 8.809616 8.721622 10.197512 10.121189 10.800142 2.503346 4.856991 4.588629 2.973182 4.188780 2.877979 2.396264 4.465858 4.208987 5.588752 0.000000 2.269806 6.322497 3.218082 1.022395 4.539604 4.832694 3.757917 5.978163 5.793074 2.035548 2.098621 2.566993 3.392433 3.972914 4.540864 4.786072 4.320170 4.034370 5.526656 4.188690 4.230950 6.397072 6.705962 5.483937 6.697017 6.256886 6.265447 0.000000 4.586302 8.623768 4.928639 2.637563 6.795998 6.878179 6.070240 8.272919 7.659417 4.020369 2.186088 1.097697 3.452605 2.175628 3.912998 3.442769 6.502794 5.938956 7.561633 6.488360 6.441219 8.696798 8.940019 7.239934 8.654957 7.930059 8.499539 2.328019 0.000000 4.170949 7.985544 2.242849 2.744431 5.892089 5.464525 4.997747 7.167038 6.650294 2.760993 2.177606 3.445509 1.091875 3.928365 2.186595 3.455415 6.334402 4.516488 5.492641 5.764713 4.559121 7.058550 7.869054 6.889946 7.592145 6.645411 8.334526 3.753803 4.351588 0.000000 6.795822 10.963641 6.464335 4.595748 8.986631 8.823710 8.230902 10.487922 9.573374 5.904974 3.443079 2.169234 3.932131 1.095638 3.436285 2.182147 8.806003 7.779281 9.373210 8.733872 8.396660 10.805700 11.133884 9.227279 10.634799 9.629520 10.906000 4.656617 2.495329 5.023956 0.000000 6.525947 10.475905 4.749340 4.656508 8.329453 7.777125 7.480434 9.646288 8.791100 5.133084 3.431304 3.911167 2.165296 3.434030 1.095877 2.177453 8.686883 6.759575 7.806195 8.216291 7.062901 9.544291 10.300407 8.958591 9.794490 8.606151 10.784146 5.508229 5.008864 2.506559 4.345480 0.000000 7.565864 11.762289 6.412281 5.354498 9.628700 9.206176 8.810712 11.077685 10.064115 6.338783 3.933679 3.442586 3.453205 2.183078 2.183551 1.095035 9.721272 8.123478 9.488794 9.452350 8.660418 11.175673 11.725290 9.969827 11.134777 9.930290 11.893077 5.861588 4.347829 4.359973 2.519483 2.514215 0.000000 C12H17NO3 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 0 206.1332999999999 AuxInfo=1/0/N:9,6,16,14,15,12,13,8,7,5,11,10,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:33OOO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s1s3s4;s4;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3063446 0.1831455 0.1774781 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= 8515 NPrTT= 43165 LenC2= 7362 LenP2D= 23826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.596728535139 -746.521425123605 0.075303411534 -746.816595303231 -0.295170179626 -746.799736836714 0.016858466517 -746.903571453000 -0.103834616285 -746.956583339451 -0.053011886451 -746.957011432309 -0.000428092858 -746.957176326455 -0.000164894146 -746.957184719631 -0.000008393177 -746.957053672739 0.000131046892 -746.957053130701 0.000000542038 -746.957053943061 -0.000000812360 -746.957053975702 -0.000000032641 -746.957054002826 -0.000000027124 -746.957054005046 -0.000000002220 -746.957054005090 -0.000000000044 -746.957054005133 -0.000000000042 -746.957054005 17 7.432861119616e+02 -3.847034220706e+03 1.304882134308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615186. 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= 18915 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= 8.04D-15 1.00D-09 XBig12= 3.33D+02 1.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 7.14D+01 2.04D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 3.29D-01 8.40D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 6.50D-05 8.23D-04. 57 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.71D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.77D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 6.96D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.230 14.445 107.052 -6.556 17.304 128.334 329.634 34.221 173.608 -16.030 59.117 261.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.400S 2017-11-17T16:32:18.000+01:00 -18.80168 -18.76385 -18.75413 -14.04923 -10.05267 -9.95995 -9.94833 -9.94797 -9.91250 -9.91239 -9.91098 -9.90737 -9.90395 -9.90160 -9.89787 -9.88870 -1.01043 -0.93149 -0.92895 -0.87538 -0.77362 -0.74081 -0.68942 -0.67877 -0.66454 -0.62766 -0.58510 -0.56939 -0.55843 -0.52306 -0.51650 -0.49903 -0.47552 -0.45586 -0.44154 -0.42406 -0.41503 -0.40171 -0.39812 -0.39113 -0.38673 -0.38326 -0.37651 -0.37268 -0.35447 -0.33892 -0.33614 -0.32153 -0.31305 -0.31122 -0.30616 -0.29828 -0.28902 -0.27934 -0.27342 -0.25098 -0.23425 -0.22843 -0.22147 -0.19748 -0.04539 -0.03983 0.00480 0.02869 0.05182 0.06377 0.07853 0.09363 0.09847 0.10337 0.11290 0.12017 0.12122 0.12973 0.13133 0.13798 0.14211 0.15152 0.15666 0.16223 0.16830 0.17301 0.17889 0.18776 0.19272 0.19835 0.20666 0.21275 0.22064 0.22265 0.24490 0.25674 0.26303 0.26862 0.28136 0.28381 0.29046 0.29186 0.29857 0.30506 0.30994 0.32174 0.32894 0.33024 0.34259 0.34776 0.35524 0.35976 0.36884 0.38076 0.38648 0.39297 0.39868 0.40449 0.41206 0.41787 0.42346 0.43571 0.43878 0.44772 0.46156 0.47091 0.47678 0.49042 0.50022 0.50300 0.54122 0.55783 0.58808 0.60112 0.61034 0.62098 0.63487 0.65017 0.65785 0.66676 0.70377 0.74705 0.77142 0.77851 0.79629 0.82030 0.84124 0.85345 0.85770 0.88869 0.89084 0.90274 0.91194 0.92717 0.94177 0.96149 0.98932 0.99760 1.00596 1.01788 1.02587 1.05052 1.06046 1.08791 1.09771 1.12182 1.14199 1.15006 1.16281 1.18598 1.20212 1.21311 1.26774 1.29179 1.32612 1.35919 1.39476 1.44929 1.48745 1.64366 1.70477 1.75018 22.28476 22.38421 22.45640 22.54214 22.55550 22.56490 22.58759 22.63028 22.65415 22.66677 22.67136 22.76809 31.49143 41.48055 41.52388 41.54246 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.315815 -0.434561 -0.272490 -0.460012 -0.051564 -0.390037 -0.314777 -0.372136 -0.698096 0.249463 0.480720 -0.443683 -0.356582 -0.195730 -0.210277 -0.257468 0.201560 0.228776 0.201073 0.249222 0.234821 0.216372 0.204574 0.210735 0.206565 0.225785 0.332415 0.328273 0.221895 0.299179 0.226407 0.226457 0.228938 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 O O O N C C C C C C C C C C C C -0.315815 -0.102147 -0.272490 -0.131739 0.149996 0.039811 0.169266 0.048810 -0.055012 0.249463 0.480720 -0.221788 -0.057403 0.030677 0.016181 -0.028530 0.00000 -3.84999966e-02 2.52958686e-01 -1.27653020e+00 2.17229565e+02 1.44446737e+01 1.07051864e+02 -6.55620804e+00 1.73043513e+01 1.28334482e+02 -13.0949 -8.9403 -5.0915 -0.0011 -0.0009 -0.0006 19.0244 22.0636 34.1232 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 18.3971 21.5909 34.0993 56.2678 69.6680 87.0291 99.1948 131.1558 177.0897 182.0831 226.3405 244.2484 257.4150 285.7665 322.8223 340.2370 354.5007 407.3139 430.0596 464.6536 500.2721 508.8335 605.2905 618.1546 638.4407 679.7842 692.6960 697.3832 752.9778 766.1078 817.1586 828.1831 840.9398 884.3798 908.6715 913.2725 935.0409 969.0092 971.2527 984.3467 995.9015 1004.8597 1011.5117 1031.8608 1041.5764 1074.0057 1089.9707 1133.8335 1145.8877 1159.8607 1172.6358 1181.9776 1189.7772 1237.6661 1258.7724 1268.4365 1304.3678 1308.9166 1325.5674 1337.1230 1357.5744 1365.7583 1372.2986 1386.3010 1393.1395 1433.5428 1463.9041 1467.1257 1471.0250 1480.0656 1485.2966 1485.9244 1516.8500 1600.6464 1617.6985 1665.6026 2959.4355 2975.3515 2980.5581 2982.5909 3016.4410 3036.5311 3064.2237 3071.7893 3075.7930 3098.3809 3113.3258 3132.1668 3144.2728 3165.1209 3189.5670 3541.9271 3562.5466 3.9683 4.9729 3.2433 2.2475 7.5333 4.3652 3.1751 4.2087 3.6194 1.8045 2.2502 3.2725 3.4656 2.5298 3.2856 1.3558 4.4933 2.9194 3.0319 2.9045 4.1195 2.8423 5.5946 5.8689 1.3275 6.6346 3.6673 2.4119 1.3090 1.6646 2.4940 3.1433 1.2661 2.4129 3.0081 1.4311 2.5485 1.5603 1.3552 6.1188 1.3050 2.3417 4.6688 2.2829 2.9851 1.3578 1.5586 2.2780 2.1314 3.3619 1.0507 1.6483 1.1128 1.2142 2.0911 1.1995 1.2206 1.1809 1.3999 1.2892 1.4362 1.3696 1.2817 6.5441 1.2069 2.3616 1.0769 1.0821 1.0758 1.0526 1.0661 2.1799 2.2599 5.2991 6.0268 8.1040 1.0813 1.0408 1.0593 1.0646 1.0591 1.0976 1.1004 1.1004 1.0987 1.1063 1.0883 1.0869 1.0935 1.0996 1.0953 1.0759 1.0661 0.0008 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