Gaussian 09 GINC-KIMIK2080 CBGUSER 000295226 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.2202999999999 0 1 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14503.inp" -scrdir="/scratch/" chk=000295226.chk nprocshared=4 mem=3GB #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 000295226 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 19 6 10 9 12 13 14 9 11 15 20 11 21 22 23 24 25 16 26 17 27 28 29 30 18 31 18 32 33 1.4503 1.4448 1.717 1.7277 1.4264 1.0264 1.422 1.4041 1.3968 1.4951 1.3992 1.3981 1.4049 1.3999 1.4947 1.0891 1.3958 1.0968 1.0887 1.0993 1.0996 1.0984 1.3975 1.0965 1.3985 1.0954 1.0986 1.0975 1.0997 1.3997 1.0889 1.3989 1.0891 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 5 4 4 6 5 5 9 1 1 13 9 9 11 6 6 8 5 5 11 8 8 10 6 6 6 23 23 24 7 7 16 7 7 17 8 8 8 28 28 29 13 13 18 14 14 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 19 19 6 10 10 9 12 12 13 14 14 11 15 15 8 20 20 11 21 21 10 22 22 23 24 25 24 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 120.5956 102.8436 109.6128 109.5212 109.1465 103.7033 125.1108 119.2406 115.3973 119.5334 120.7319 119.7337 118.9418 121.2074 119.8507 119.4802 120.3798 120.1381 119.2081 119.8402 120.9495 121.2893 119.4531 119.2575 120.2892 120.6967 118.984 120.5215 120.2439 119.23 111.3882 111.4948 112.3068 107.9368 106.6929 106.7379 119.9933 120.0954 119.9093 119.9444 120.3902 119.6647 111.5028 112.6604 110.9941 107.0716 107.3251 106.9995 119.8373 120.0308 120.1317 119.8819 119.9533 120.1647 120.2037 119.8874 119.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 19 19 4 4 10 10 4 4 6 6 5 5 12 12 5 5 5 9 9 9 1 1 14 14 1 1 13 13 11 11 15 15 9 9 15 15 9 9 9 11 11 11 5 5 21 21 7 7 26 26 7 7 27 27 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 5 19 5 19 13 14 13 14 13 14 6 10 6 10 9 12 9 12 11 21 11 21 8 20 8 20 23 24 25 23 24 25 16 26 16 26 17 27 17 27 6 20 6 20 10 22 10 22 28 29 30 28 29 30 8 22 8 22 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -174.0825 -0.119 -44.6843 129.2792 71.7154 -114.3211 -11.1173 168.3839 -145.1986 34.3026 98.1384 -82.3604 -152.2224 27.4106 33.6077 -146.7593 178.7129 -1.4055 -0.9239 178.9577 -178.1396 3.8791 1.4928 -176.4886 -0.2034 179.8879 179.9134 0.0047 -66.9921 53.6521 173.3959 112.8884 -126.4674 -6.7236 179.8624 0.3814 0.3599 -179.1211 -179.9215 -0.2334 -0.4236 179.2645 0.7664 -179.3248 -179.7786 0.1302 -0.197 179.0056 -179.6458 -0.4432 53.9758 174.4003 -65.6288 -126.5789 -6.1544 113.8165 -0.9315 179.8579 177.0842 -2.1264 -0.0636 -179.8971 179.4184 -0.4151 0.1909 -179.894 -179.4995 0.4156 -0.1687 179.9609 179.6646 -0.2058 0.1051 179.9755 -179.8098 0.0606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 9207 LenP2D= 29532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.98D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00229 0.00477 0.00825 0.01376 0.01522 0.01561 0.01708 0.01820 0.01968 0.01998 0.02079 0.02098 0.02102 0.02106 0.02108 0.02111 0.02116 0.02119 0.02125 0.02136 0.02261 0.02342 0.02596 0.07093 0.07226 0.07283 0.07294 0.09207 0.09914 0.10851 0.11948 0.12634 0.14533 0.15527 0.15786 0.15871 0.15965 0.15998 0.15999 0.16001 0.16004 0.16012 0.16018 0.16044 0.16048 0.16198 0.16265 0.17859 0.20798 0.21924 0.22024 0.22193 0.22753 0.23703 0.24837 0.24956 0.25196 0.25287 0.25742 0.26498 0.32962 0.33399 0.33761 0.33794 0.33899 0.33941 0.34067 0.34083 0.34193 0.34221 0.34405 0.34768 0.34923 0.34934 0.34949 0.35263 0.40331 0.41690 0.41888 0.42590 0.42712 0.44136 0.44715 0.45322 0.45648 0.45745 0.45788 0.46038 0.46239 0.50382 0.51530 0.95893 RFO step: Lambda=-3.31931833D-09. 1 2 3 0.00163131 0.00000490 0.00000000 0.00000473 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.07418 3.06753 3.73694 3.59233 2.68530 1.95962 2.71035 2.68992 2.67094 2.86987 2.65614 2.65477 2.68156 2.68523 2.86783 2.07408 2.65582 2.06750 2.07192 2.09365 2.09301 2.08365 2.67241 2.06980 2.67375 2.06821 2.08595 2.08754 2.09321 2.67573 2.06935 2.67387 2.06906 2.07001 2.15289 1.81569 1.87950 1.84040 1.86778 1.89593 2.01533 1.77958 2.00339 2.13952 2.04991 2.09335 2.06211 2.11326 2.10776 2.05487 2.06401 2.16430 2.06298 2.11137 2.10863 2.13761 2.07042 2.07507 2.10093 2.06425 2.11800 2.10855 2.08810 2.08635 1.95782 1.94837 1.93412 1.87614 1.86866 1.87457 2.05194 2.10188 2.12876 2.05070 2.10461 2.12763 1.94963 1.94575 1.93650 1.88736 1.87306 1.86789 2.09685 2.08823 2.09807 2.09819 2.08646 2.09852 2.10429 2.08907 2.08976 2.90971 0.72560 -1.08587 3.01320 0.91127 -1.27284 -0.32334 2.81311 -2.67103 0.46542 1.63299 -1.51374 -1.89400 1.27856 0.16929 -2.94134 -3.07461 0.05452 0.03528 -3.11879 3.10653 -0.03062 -0.00495 3.14108 -0.03717 3.11832 3.11685 -0.01084 -1.09967 1.00733 3.09602 2.02913 -2.14706 -0.05837 -3.14003 0.03793 0.00703 -3.09820 3.13424 -0.03063 -0.01284 3.10547 0.00796 3.13562 3.12811 -0.02742 0.02391 -3.13898 -3.09628 0.02402 0.38403 2.49787 -1.70520 -2.77957 -0.66573 1.41439 -0.02534 3.13753 3.11167 -0.00864 0.00562 -3.12706 3.11025 -0.02243 0.00603 3.14149 -3.11196 0.02350 -0.01201 3.14152 3.12062 -0.00903 0.00599 3.13564 -3.12942 0.00022 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00001 -0.00007 0.00002 -0.00012 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00013 -0.00012 -0.00016 -0.00015 -0.00014 -0.00014 0.00005 0.00004 0.00011 0.00010 0.00013 0.00012 0.00013 0.00012 0.00008 0.00007 0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00005 -0.00005 -0.00006 0.00003 0.00004 0.00007 0.00008 -0.00014 -0.00016 -0.00013 -0.00017 -0.00020 -0.00017 -0.00003 0.00003 -0.00002 0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00010 -0.00011 -0.00030 -0.00031 0.00009 0.00008 0.00029 0.00028 0.00605 0.00613 0.00619 0.00584 0.00593 0.00598 -0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00003 0.00002 -0.00003 0.00007 0.00002 0.00003 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00012 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00013 0.00017 0.00018 0.00011 0.00014 0.00016 0.00002 0.00000 0.00001 0.00000 -0.00010 -0.00004 -0.00003 0.00003 -0.00008 -0.00002 -0.00003 0.00003 0.00006 0.00004 0.00000 -0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00036 -0.00007 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00012 0.00001 -0.00001 0.00004 -0.00009 -0.00008 -0.00008 0.00000 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00007 0.00004 -0.00014 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00018 -0.00009 -0.00021 -0.00012 -0.00022 -0.00012 -0.00004 -0.00005 0.00003 0.00002 0.00007 0.00006 0.00016 0.00013 0.00000 -0.00003 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00005 -0.00008 -0.00008 0.00004 0.00005 0.00004 0.00005 -0.00036 -0.00038 -0.00035 -0.00036 -0.00038 -0.00035 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 -0.00012 -0.00033 -0.00035 0.00009 0.00010 0.00031 0.00032 0.00618 0.00630 0.00637 0.00595 0.00607 0.00614 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 3.07420 3.06753 3.73730 3.59226 2.68528 1.95963 2.71039 2.68991 2.67092 2.86987 2.65615 2.65478 2.68159 2.68522 2.86782 2.07409 2.65584 2.06750 2.07191 2.09366 2.09301 2.08365 2.67240 2.06980 2.67375 2.06821 2.08597 2.08749 2.09324 2.67573 2.06935 2.67388 2.06906 2.07001 2.15281 1.81581 1.87951 1.84039 1.86782 1.89584 2.01525 1.77950 2.00339 2.13957 2.04986 2.09334 2.06211 2.11324 2.10777 2.05486 2.06404 2.16427 2.06299 2.11136 2.10863 2.13761 2.07040 2.07509 2.10093 2.06423 2.11801 2.10855 2.08808 2.08636 1.95780 1.94839 1.93412 1.87613 1.86866 1.87459 2.05196 2.10188 2.12875 2.05071 2.10460 2.12762 1.94969 1.94578 1.93642 1.88740 1.87292 1.86797 2.09684 2.08823 2.09808 2.09820 2.08645 2.09852 2.10429 2.08907 2.08976 2.90952 0.72551 -1.08609 3.01309 0.91105 -1.27296 -0.32337 2.81306 -2.67099 0.46544 1.63306 -1.51369 -1.89384 1.27869 0.16929 -2.94137 -3.07458 0.05454 0.03533 -3.11873 3.10649 -0.03067 -0.00503 3.14100 -0.03714 3.11837 3.11689 -0.01079 -1.10003 1.00695 3.09567 2.02876 -2.14744 -0.05872 -3.14002 0.03794 0.00706 -3.09818 3.13425 -0.03064 -0.01285 3.10545 0.00785 3.13549 3.12778 -0.02777 0.02400 -3.13889 -3.09596 0.02434 0.39021 2.50417 -1.69883 -2.77362 -0.65966 1.42053 -0.02534 3.13752 3.11168 -0.00864 0.00560 -3.12707 3.11024 -0.02243 0.00602 3.14149 -3.11196 0.02352 -0.01201 3.14153 3.12061 -0.00904 0.00600 3.13565 -3.12943 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.010874 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.003138e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 19 6 10 9 12 13 14 9 11 15 20 11 21 22 23 24 25 16 26 17 27 28 29 30 18 31 18 32 33 1.6268 1.6233 1.9775 1.901 1.421 1.037 1.4343 1.4234 1.4134 1.5187 1.4056 1.4048 1.419 1.421 1.5176 1.0976 1.4054 1.0941 1.0964 1.1079 1.1076 1.1026 1.4142 1.0953 1.4149 1.0944 1.1038 1.1047 1.1077 1.4159 1.0951 1.415 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 5 4 4 6 5 5 9 1 1 13 9 9 11 6 6 8 5 5 11 8 8 10 6 6 6 23 23 24 7 7 16 7 7 17 8 8 8 28 28 29 13 13 18 14 14 18 16 16 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 19 19 6 10 10 9 12 12 13 14 14 11 15 15 8 20 20 11 21 21 10 22 22 23 24 25 24 25 25 16 26 26 17 27 27 28 29 30 29 30 30 18 31 31 18 32 32 17 33 33 123.3516 104.0314 107.6875 105.4474 107.0161 108.6289 115.4698 101.9622 114.7855 122.5853 117.4511 119.9399 118.15 121.0806 120.7655 117.7355 118.2588 124.005 118.2003 120.9727 120.8154 122.4763 118.6264 118.8926 120.3747 118.2726 121.3522 120.8108 119.6391 119.539 112.175 111.6334 110.8169 107.4947 107.0661 107.405 117.5677 120.429 121.9691 117.4964 120.5853 121.9043 111.7054 111.4835 110.9531 108.1378 107.3184 107.0224 120.1404 119.6468 120.2108 120.2176 119.5451 120.2363 120.5672 119.6948 119.7344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 4 4 1 1 19 19 4 4 10 10 4 4 6 6 5 5 12 12 5 5 5 9 9 9 1 1 14 14 1 1 13 13 11 11 15 15 9 9 15 15 9 9 9 11 11 11 5 5 21 21 7 7 26 26 7 7 27 27 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 5 19 5 19 13 14 13 14 13 14 6 10 6 10 9 12 9 12 11 21 11 21 8 20 8 20 23 24 25 23 24 25 16 26 16 26 17 27 17 27 6 20 6 20 10 22 10 22 28 29 30 28 29 30 8 22 8 22 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 166.7139 41.5738 -62.216 172.6439 52.2118 -72.9283 -18.5258 161.1794 -153.0385 26.6667 93.5637 -86.7312 -108.518 73.2562 9.6995 -168.5263 -176.1619 3.1236 2.0212 -178.6933 177.9912 -1.7544 -0.2837 179.9707 -2.1298 178.6667 178.5823 -0.6212 -63.0066 57.7156 177.3888 116.2603 -123.0175 -3.3443 -179.9104 2.1732 0.4029 -177.5135 179.5789 -1.755 -0.7359 177.9302 0.4562 179.6577 179.2275 -1.5711 1.3697 -179.8505 -177.4036 1.3762 22.0031 143.1172 -97.7005 -159.2578 -38.1437 81.0386 -1.452 179.7671 178.2856 -0.4953 0.322 -179.1674 178.2042 -1.2853 0.3453 179.9939 -178.302 1.3466 -0.6881 179.9961 178.7985 -0.5173 0.3434 179.6589 -179.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.2202999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450321 0.000000 1.444820 2.514756 0.000000 1.717026 2.481678 2.587204 0.000000 2.792851 3.849916 3.174609 1.426379 0.000000 4.035043 4.914346 4.585504 2.460980 1.422035 0.000000 1.727698 2.602023 2.590344 2.708989 3.410727 4.404415 0.000000 5.410331 6.621639 5.361116 4.241138 2.814981 2.441980 5.638945 0.000000 5.179374 6.201568 5.488170 3.730137 2.428131 1.396838 5.413763 1.404892 0.000000 3.197772 4.491226 2.943145 2.460261 1.404077 2.444212 3.766031 2.427478 2.794446 0.000000 4.567505 5.878474 4.233482 3.736052 2.428271 2.813678 4.912936 1.399918 2.419289 1.395775 0.000000 4.525068 5.028790 5.413699 2.900212 2.541786 1.495091 4.849778 3.804877 2.503083 3.822199 4.308648 0.000000 2.705890 2.917578 3.798626 3.579236 4.456425 5.220510 1.399161 6.734305 6.311886 5.046467 6.167868 5.309631 0.000000 2.717161 3.883960 3.009675 3.431747 3.593166 4.527579 1.398136 5.174947 5.221424 3.538257 4.398092 5.265857 2.424215 0.000000 6.866250 8.106741 6.720404 5.735681 4.309592 3.802786 6.997424 1.494658 2.509463 3.801455 2.519115 5.010070 8.082143 6.373157 0.000000 4.007293 4.309793 4.951168 4.764433 5.415952 6.012894 2.421888 7.337223 6.947090 5.921750 6.864748 6.083264 1.397488 2.799759 8.559729 0.000000 4.015320 5.015694 4.375471 4.654520 4.730285 5.421073 2.421256 5.936534 5.972152 4.701992 5.329899 6.044326 2.798711 1.398473 6.966794 2.426092 0.000000 4.520972 5.184568 5.181805 5.205721 5.527978 6.098009 2.793312 6.981356 6.792234 5.775441 6.501570 6.414111 2.420412 2.421139 8.051725 1.399659 1.398884 0.000000 2.392389 2.593153 3.390786 1.026429 2.084221 2.659337 3.429678 4.776169 4.026083 3.296358 4.474721 2.595641 4.007718 4.324219 6.248031 5.221917 5.468698 5.844858 0.000000 6.130546 7.063392 6.537943 4.609685 3.416932 2.152532 6.286679 2.157656 1.089106 3.883499 3.403509 2.699111 7.056499 6.108900 2.703169 7.601448 6.729379 7.448680 4.750476 0.000000 2.856684 4.178880 2.146588 2.708718 2.178733 3.444460 3.586461 3.412666 3.890333 1.096845 2.152892 4.716225 4.956222 3.370709 4.670554 5.895919 4.642381 5.764241 3.621810 4.979170 0.000000 5.179667 6.538608 4.572031 4.606719 3.409231 3.902367 5.495862 2.163452 3.410574 2.148883 1.088749 5.397341 6.816055 4.811962 2.738341 7.459413 5.685032 6.966788 5.406515 4.307995 2.459194 0.000000 4.644695 4.912571 5.526425 2.989827 2.912973 2.154637 5.294674 4.423110 3.192908 4.212625 4.820497 1.099284 5.735530 5.899135 5.640370 6.667937 6.808772 7.152299 2.366878 3.393300 4.999586 5.886805 0.000000 4.186172 4.573308 5.285846 2.796991 2.827240 2.156212 4.251775 4.482908 3.273092 4.165690 4.828875 1.099616 4.476281 4.791762 5.734454 5.178449 5.452825 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1.518671 4.049502 3.869716 2.549517 3.872755 4.368556 0.000000 2.841890 3.097099 4.072004 3.937607 4.447229 4.617225 1.405568 6.470455 5.691502 5.394061 6.312625 4.239381 0.000000 2.848877 4.114582 3.123497 3.873519 3.741238 4.074902 1.404844 5.007151 4.705150 4.096442 4.702251 4.489375 2.481504 0.000000 6.911161 8.371425 6.786307 5.788443 4.370366 3.869491 6.811488 1.517591 2.556014 3.849014 2.555699 5.102621 7.779389 6.156839 0.000000 4.158445 4.496707 5.208877 5.147757 5.404254 5.296830 2.411502 6.974527 6.157946 6.309079 7.015217 4.819913 1.414177 2.847130 8.122309 0.000000 4.163192 5.243889 4.514580 5.096771 4.841494 4.830226 2.410582 5.651717 5.262480 5.250675 5.620842 5.033238 2.845635 1.414888 6.594961 2.458596 0.000000 4.676686 5.395551 5.385318 5.626130 5.564167 5.383168 2.775730 6.604065 5.957421 6.243078 6.710072 5.178416 2.452679 2.453398 7.575972 1.415934 1.414953 0.000000 2.415767 2.795764 3.676301 1.036988 2.080888 2.647836 3.322555 4.824652 4.039365 3.335065 4.521587 2.563250 3.738554 4.264678 6.321017 4.936992 5.339836 5.616778 0.000000 5.951393 7.132571 6.484984 4.660136 3.436018 2.165357 5.605353 2.173312 1.097556 3.909412 3.430310 2.737494 6.167661 5.345500 2.751616 6.446436 5.665580 6.204879 4.759937 0.000000 3.301328 4.642264 2.687446 2.613939 2.167606 3.454057 4.394757 3.456179 3.905610 1.094072 2.184528 4.737042 5.654810 4.359229 4.737584 6.688589 5.644665 6.679798 3.631603 5.003123 0.000000 5.435810 6.936602 4.804520 4.597230 3.444844 3.946472 5.897146 2.182243 3.433975 2.167171 1.096412 5.464907 7.158227 5.338157 2.763037 7.849099 6.247625 7.446699 5.470019 4.340061 2.515278 0.000000 4.509492 4.955489 5.719207 3.009851 2.930048 2.191792 4.658128 4.523129 3.271835 4.270681 4.907210 1.107914 4.755442 5.312731 5.771398 5.490737 5.970209 6.045358 2.347825 3.474158 5.024079 5.985829 0.000000 3.739140 4.352258 5.022827 2.972859 2.886698 2.184791 3.233639 4.533148 3.304555 4.226453 4.880576 1.107575 3.202809 3.833218 5.808152 3.762849 4.301846 4.266220 2.459530 3.540546 4.969432 5.954667 1.786609 0.000000 5.273173 6.012328 6.350194 4.070167 3.482525 2.170788 4.822457 4.058122 2.640731 4.644169 4.864667 1.102621 4.892005 5.092701 5.038910 5.201841 5.382538 5.429540 3.658786 2.363650 5.602964 5.940609 1.777715 1.781318 0.000000 2.939583 2.610945 4.372776 3.961194 4.757315 4.994255 2.175940 7.073278 6.215898 5.818493 6.873003 4.431456 1.095292 3.462127 8.453391 2.199947 3.940162 3.457533 3.559375 6.698144 6.007538 7.751003 4.701060 3.400642 5.156346 0.000000 2.954193 4.438481 2.681771 3.848154 3.533176 4.079601 2.176250 4.533994 4.540548 3.502030 4.016517 4.838785 3.462669 1.094450 5.637277 3.940957 2.199211 3.456679 4.476046 5.311423 3.655261 4.495115 5.646582 4.392959 5.480502 4.347957 0.000000 7.394104 8.819574 7.430652 6.301140 4.891948 4.099775 7.050411 2.181882 2.696878 4.625469 3.453163 5.092610 7.876462 6.365403 1.103836 8.050825 6.588654 7.445699 6.704561 2.456956 5.594810 3.794552 5.836925 5.782835 4.799744 8.584544 5.992806 0.000000 7.177217 8.719965 6.824634 6.287246 4.895806 4.608354 7.040489 2.179757 3.401924 4.133269 2.756031 5.919350 8.108467 6.215061 1.104679 8.412283 6.620457 7.730690 6.933552 3.700509 4.868117 2.586532 6.648961 6.506541 5.923649 8.860296 5.561726 1.788286 0.000000 7.555470 8.953429 7.419301 6.239237 4.860794 4.406200 7.653603 2.175385 3.142968 4.292802 3.023940 5.612604 8.620623 7.104310 1.107679 9.049356 7.627703 8.587391 6.754703 3.285917 5.113599 3.091647 6.115312 6.444029 5.543098 9.214911 6.562730 1.781392 1.778676 0.000000 5.016969 5.082338 6.175457 5.944526 6.283873 6.076194 3.409192 7.884952 6.961668 7.285495 8.004410 5.374713 2.175103 3.942078 9.013654 1.095054 3.450009 2.182752 5.584397 7.144664 7.683261 8.875085 5.948381 4.288806 5.655413 2.535951 5.035776 8.868520 9.358431 9.924064 0.000000 5.023329 6.222527 5.117222 5.862942 5.406132 5.337243 3.407621 5.702722 5.502446 5.600521 5.728092 5.704345 3.940516 2.174516 6.430567 3.450243 1.094899 2.182014 6.202654 5.848710 6.016529 6.223678 6.710990 5.102637 5.940392 5.034968 2.533417 6.375725 6.308959 7.509987 4.353873 0.000000 5.772087 6.451843 6.442421 6.669209 6.526074 6.206488 3.871131 7.295740 6.641853 7.184706 7.526366 5.932041 3.442431 3.443276 8.124268 2.177491 2.177036 1.095404 6.625267 6.750092 7.671716 8.238289 6.831527 5.051134 6.016840 4.363926 4.362948 7.872124 8.249329 9.165160 2.509607 2.509614 0.000000 0.5242356 0.2811327 0.2359253 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= 213 213 213 213 213 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 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 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 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 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= 10153 NPrTT= 51143 LenC2= 9219 LenP2D= 29523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.83489813515 -1143.77936078873 0.055537346428 -1144.23257889804 -0.453218109313 -1144.29302077765 -0.060441879607 -1144.44836927256 -0.155348494917 -1144.45700752088 -0.008638248322 -1144.45920916739 -0.002201646504 -1144.45977360649 -0.000564439103 -1144.45979810635 -0.000024499862 -1144.45980032484 -0.000002218486 -1144.45988166210 -0.000081337261 -1144.45988205827 -0.000000396173 -1144.45988190706 0.000000151218 -1144.45988212655 -0.000000219497 -1144.45988213482 -0.000000008268 -1144.45988213516 -0.000000000343 -1144.45988213528 -0.000000000115 -1144.45988213531 -0.000000000031 -1144.45988213532 -0.000000000007 -1144.45988214 19 1.141542299466e+03 -5.589688760927e+03 1.850626742034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04909515e-01 -2.14520666e+00 -5.90586263e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043655239 -0.090096019 -0.053413314 0.116208408 0.090734076 -0.101838964 -0.056990652 0.070417936 0.161564425 -0.044759493 -0.008742749 -0.028915588 0.007072770 0.001563019 0.000154357 0.003158429 -0.000191916 -0.002455892 0.021839470 -0.055126219 0.010075002 -0.006555672 -0.004150579 0.003241416 -0.001091681 0.001790972 0.003183856 0.003973781 0.006861759 0.012066911 -0.000488216 -0.000743130 0.002674795 0.004710535 -0.001816530 -0.007765338 0.007613247 0.010228490 -0.014150075 -0.014382070 0.004604576 0.010798125 -0.009697974 -0.004031481 0.003265092 0.005212969 -0.002110569 -0.003246697 -0.003194634 -0.004062317 0.004543372 0.004054721 -0.011034153 0.001636418 0.011364566 0.001103966 0.005122337 -0.002334439 -0.002611911 -0.004054007 -0.000559023 -0.000480827 -0.003498767 -0.002288032 0.000039071 0.004385975 0.001487057 0.005238954 -0.004426424 0.005427384 -0.000021521 -0.000836501 -0.003260492 -0.001284229 -0.000077794 -0.001234573 0.001132862 0.000933159 0.001111789 0.000805166 0.000019191 -0.001001662 -0.004769120 -0.001939661 0.000402537 0.000975326 0.004179608 -0.004604312 0.000931600 -0.002268635 0.003086067 -0.000626941 -0.002179359 -0.001915329 -0.001604066 0.002619992 0.001289762 -0.002923498 0.000602984 0.161564425 0.029775864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.53264425002 -1144.53266488231 -0.000020632287 -1144.53266479018 0.000000092129 -1144.53266488795 -0.000000097773 -1144.53266489080 -0.000000002842 -1144.53266489141 -0.000000000613 -1144.53266489152 -0.000000000106 -1144.53266489157 -0.000000000050 -1144.53266489154 0.000000000022 -1144.53266489 9 1.139705242619e+03 -5.520546297590e+03 1.817605282724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.290426 -18.767494 -18.767391 -14.034005 -9.965568 -9.949673 -9.942196 -9.941157 -9.938252 -9.937422 -9.937101 -9.930552 -9.926168 -9.911507 -9.910153 -9.909523 -9.909329 -9.900587 -7.882005 -5.902171 -5.899743 -5.899139 -0.971292 -0.882646 -0.846941 -0.811645 -0.777426 -0.720354 -0.714550 -0.708408 -0.692463 -0.637944 -0.635906 -0.612143 -0.578673 -0.558182 -0.548288 -0.526401 -0.498458 -0.477895 -0.458766 -0.436585 -0.434787 -0.428447 -0.417678 -0.411730 -0.406766 -0.393319 -0.389795 -0.385025 -0.378094 -0.376431 -0.363224 -0.357103 -0.347912 -0.343605 -0.335087 -0.322476 -0.318786 -0.307941 -0.269233 -0.264867 -0.258099 -0.255133 -0.243991 -0.241696 -0.238508 -0.228814 -0.197802 -0.113409 -0.081821 -0.068598 -0.043534 -0.037084 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-0.09224 -0.07143 -0.43847 -0.12570 -0.10129 0.58423 0.66918 -0.45169 0.08320 -0.53068 -0.84346 -0.39373 -0.37648 -0.22029 0.15927 -0.09437 -0.67382 -2.66365 -0.31048 -0.05797 0.14558 -0.32539 -1.12275 1.88177 2.20461 -0.21216 -0.04487 0.60510 -0.23970 -0.32838 1.89521 -1.30758 -0.13007 0.05681 -0.01056 0.00461 -0.12567 -0.08345 0.00733 -0.13538 -0.02981 -0.03052 -0.01099 0.01928 -0.00749 0.00872 0.00015 -0.00365 -0.01140 -0.04139 0.00180 0.00688 0.00036 0.00477 -0.02326 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74108 1.22729 0.97876 1.00428 1.14423 0.60727 1.79663 1.79694 1.79647 0.20954 0.20932 0.20868 0.69053 0.69770 0.69741 0.44170 0.46380 0.34108 1.13287 0.85889 0.98101 1.01506 1.01651 1.15359 1.08808 0.38866 0.45537 0.44263 1.13287 0.85889 0.98099 1.01691 1.17438 1.22673 0.85893 0.47210 0.49272 0.30290 1.15979 0.83036 0.86351 0.90841 0.85928 1.13343 0.91952 0.21380 0.44557 0.18357 1.17437 0.81398 0.75576 0.41154 0.81372 0.85733 0.90814 0.09757 -0.05551 0.07034 1.17441 0.81392 0.75632 0.39083 0.86760 0.84245 0.86229 -0.00553 -0.07163 -0.00799 1.17448 0.81388 0.75081 0.58405 0.86683 0.78969 0.90254 0.13799 -0.01521 0.07381 1.17444 0.81404 0.76038 0.38451 0.84568 0.84912 0.86952 0.00631 -0.06145 -0.10585 1.17438 0.81397 0.74991 0.56788 0.86385 0.87328 0.88038 0.18691 0.25786 0.21187 1.17441 0.81400 0.75799 0.53940 0.84546 0.88493 0.87593 0.08659 0.19834 0.12664 1.17438 0.81406 0.75029 0.56087 0.86551 0.85751 0.89306 0.16201 0.10958 0.20108 1.17418 0.81430 0.71974 0.75066 0.92004 0.92668 0.88769 0.22787 0.25953 0.17394 1.17439 0.81407 0.75468 0.55060 0.82205 0.92471 0.86608 0.13863 0.04896 0.18211 1.17440 0.81405 0.75782 0.54259 0.83689 0.90480 0.86739 0.19633 -0.03407 0.16000 1.17419 0.81433 0.72355 0.73137 0.89320 0.91064 0.92885 0.17948 0.21579 0.23707 1.17443 0.81416 0.75811 0.52233 0.83779 0.89754 0.86463 0.20219 -0.01281 0.14516 1.17443 0.81415 0.75838 0.52587 0.82399 0.90816 0.86791 0.13691 0.04589 0.15240 1.17444 0.81417 0.75951 0.52833 0.81676 0.93540 0.84373 0.13142 0.14507 0.06931 0.49533 0.21073 0.51655 0.24717 0.50871 0.20725 0.51525 0.24722 0.50728 0.25565 0.50707 0.24933 0.51070 0.24850 0.50662 0.20252 0.50662 0.20606 0.51064 0.26457 0.50908 0.26300 0.50605 0.25423 0.51389 0.24324 0.51382 0.24404 0.51436 0.24733 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.947282 -0.532646 -0.517422 -0.517261 0.152760 0.377341 -0.078869 0.463300 -0.580297 -0.303671 -0.388371 -0.854620 -0.276282 -0.220204 -0.808455 -0.203531 -0.208096 -0.218137 0.293938 0.236280 0.284040 0.237528 0.237062 0.243598 0.240810 0.290860 0.287320 0.224792 0.227920 0.239717 0.242867 0.242139 0.238308 0.00000 -8.90371998e-01 -2.88041016e+00 -7.51372361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2631 -7.3213 -1.9098 7.8975 -108.0397 -122.2478 -108.4995 -11.9045 -6.7047 -2.6556 4.8893 -9.3188 4.4295 -11.9045 -6.7047 -2.6556 -56.7195 -106.6749 -9.7976 -18.2846 -68.8742 1.1379 -16.6134 -23.1299 5.1041 -4.1338 -3963.2902 -1832.4696 -937.0324 -76.5665 -107.5188 -158.0782 -9.7325 -10.0791 -33.7433 -987.5700 -820.5700 -460.2968 57.6434 14.8103 -20.7479 0 -1144.5326649 3.514E-9 6.6E-6 3.6350706,-6.9283181,3.2932475,-8.8506884,-4.9847794,-1.9743889 C01 [X(C14H15N1O2S1)] -0.890372 -2.8804102 -0.7513724 @ 0.000005853 -0.000003907 0.000022015 0.000003286 0.000010453 0.000009774 -0.000002072 0.000001823 -0.000006831 -0.000025159 -0.000007041 -0.000002123 0.000002138 -0.000003619 -0.000007275 0.000001520 0.000000672 -0.000001906 -0.000011850 0.000017891 0.000004934 -0.000000970 -0.000017636 -0.000012790 -0.000002574 0.000000149 0.000000587 -0.000009449 -0.000003539 0.000005438 -0.000000069 0.000001301 -0.000000004 0.000006401 -0.000001876 -0.000000447 0.000002558 0.000001080 0.000003149 0.000001972 -0.000004006 0.000003107 0.000007126 -0.000009921 -0.000000228 0.000003683 0.000009512 0.000002447 0.000000971 0.000004452 0.000001965 0.000004121 0.000003007 0.000002213 0.000000072 0.000008204 0.000002863 0.000006190 -0.000005674 -0.000006060 -0.000004852 -0.000002923 -0.000000029 -0.000005550 -0.000009563 -0.000001597 0.000002688 0.000003537 -0.000002033 0.000003893 0.000005531 0.000000174 0.000004683 0.000000808 -0.000002006 0.000001383 0.000008277 0.000005786 -0.000003075 0.000000783 0.000001389 0.000000702 -0.000007217 -0.000007992 -0.000002107 -0.000007839 -0.000007889 -0.000003818 -0.000008635 -0.000012196 0.000005671 0.000009604 0.000003714 0.000000942 0.000000994 0.000000375 0.000005691 0.000005314 0.000001474 246.2202999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000295226 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15994.inp" -scrdir="/scratch/" chk=000295226-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295226 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000077 0.000024 0.050478 0.022658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.7030903833 218 504 218 69 69 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 0 246.2202999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626786 0.000000 1.623268 2.860949 0.000000 1.977505 2.849016 2.873243 0.000000 2.889049 4.120205 3.368782 1.421002 0.000000 3.909366 5.025134 4.611739 2.504311 1.434257 0.000000 1.900977 2.852945 2.838092 3.150538 3.503145 3.949061 0.000000 5.446058 6.873159 5.437186 4.271974 2.853168 2.482982 5.482185 0.000000 5.073922 6.337075 5.486985 3.765664 2.442861 1.413403 4.944267 1.419022 0.000000 3.471940 4.881129 3.251945 2.431121 1.423444 2.474097 4.208825 2.457649 2.811871 0.000000 4.743099 6.219454 4.415337 3.727691 2.454476 2.850080 5.134738 1.420963 2.436896 1.405398 0.000000 4.252970 4.979033 5.371592 2.986111 2.571454 1.518671 4.049502 3.869717 2.549517 3.872756 4.368557 0.000000 2.841889 3.097099 4.072004 3.937608 4.447230 4.617225 1.405569 6.470455 5.691502 5.394062 6.312625 4.239381 0.000000 2.848876 4.114581 3.123497 3.873519 3.741239 4.074902 1.404843 5.007151 4.705150 4.096443 4.702251 4.489375 2.481504 0.000000 6.911162 8.371424 6.786308 5.788443 4.370366 3.869491 6.811488 1.517591 2.556014 3.849014 2.555699 5.102622 7.779390 6.156839 0.000000 4.158444 4.496707 5.208877 5.147758 5.404254 5.296829 2.411502 6.974527 6.157945 6.309079 7.015217 4.819912 1.414177 2.847129 8.122309 0.000000 4.163192 5.243888 4.514580 5.096771 4.841494 4.830227 2.410582 5.651717 5.262480 5.250676 5.620843 5.033238 2.845635 1.414888 6.594961 2.458596 0.000000 4.676686 5.395551 5.385318 5.626130 5.564167 5.383168 2.775731 6.604065 5.957421 6.243078 6.710073 5.178416 2.452679 2.453398 7.575972 1.415934 1.414954 0.000000 2.415767 2.795764 3.676302 1.036988 2.080888 2.647836 3.322555 4.824652 4.039364 3.335065 4.521587 2.563250 3.738554 4.264678 6.321017 4.936992 5.339836 5.616778 0.000000 5.951393 7.132570 6.484985 4.660136 3.436019 2.165358 5.605353 2.173313 1.097557 3.909413 3.430310 2.737495 6.167662 5.345501 2.751616 6.446436 5.665580 6.204879 4.759937 0.000000 3.301328 4.642263 2.687446 2.613939 2.167607 3.454058 4.394757 3.456179 3.905610 1.094073 2.184528 4.737042 5.654810 4.359230 4.737584 6.688589 5.644666 6.679798 3.631604 5.003124 0.000000 5.435810 6.936601 4.804520 4.597229 3.444844 3.946472 5.897145 2.182242 3.433975 2.167171 1.096411 5.464907 7.158227 5.338157 2.763037 7.849098 6.247625 7.446698 5.470019 4.340061 2.515278 0.000000 4.509492 4.955489 5.719208 3.009851 2.930048 2.191791 4.658128 4.523129 3.271835 4.270681 4.907210 1.107914 4.755442 5.312730 5.771397 5.490736 5.970209 6.045358 2.347825 3.474159 5.024079 5.985829 0.000000 3.739140 4.352258 5.022827 2.972859 2.886698 2.184790 3.233639 4.533148 3.304554 4.226453 4.880576 1.107575 3.202810 3.833219 5.808152 3.762849 4.301846 4.266220 2.459530 3.540546 4.969432 5.954666 1.786608 0.000000 5.273174 6.012328 6.350194 4.070168 3.482525 2.170788 4.822458 4.058122 2.640731 4.644170 4.864668 1.102621 4.892005 5.092701 5.038911 5.201841 5.382538 5.429540 3.658786 2.363651 5.602965 5.940609 1.777715 1.781318 0.000000 2.939582 2.610944 4.372776 3.961195 4.757315 4.994255 2.175941 7.073278 6.215898 5.818493 6.873003 4.431456 1.095292 3.462127 8.453391 2.199948 3.940162 3.457533 3.559375 6.698144 6.007539 7.751003 4.701060 3.400643 5.156346 0.000000 2.954193 4.438481 2.681771 3.848155 3.533176 4.079602 2.176249 4.533994 4.540548 3.502031 4.016518 4.838786 3.462669 1.094450 5.637278 3.940957 2.199211 3.456680 4.476047 5.311424 3.655261 4.495115 5.646582 4.392960 5.480503 4.347957 0.000000 7.394105 8.819574 7.430653 6.301140 4.891948 4.099775 7.050411 2.181883 2.696879 4.625470 3.453163 5.092610 7.876462 6.365404 1.103836 8.050826 6.588655 7.445699 6.704562 2.456957 5.594811 3.794552 5.836925 5.782835 4.799744 8.584545 5.992807 0.000000 7.177217 8.719964 6.824633 6.287246 4.895806 4.608354 7.040488 2.179757 3.401924 4.133269 2.756031 5.919350 8.108467 6.215060 1.104679 8.412283 6.620457 7.730690 6.933551 3.700509 4.868117 2.586532 6.648960 6.506540 5.923649 8.860296 5.561726 1.788286 0.000000 7.555470 8.953428 7.419301 6.239237 4.860794 4.406201 7.653603 2.175386 3.142968 4.292802 3.023940 5.612605 8.620624 7.104311 1.107679 9.049356 7.627704 8.587391 6.754703 3.285918 5.113599 3.091647 6.115313 6.444030 5.543098 9.214912 6.562731 1.781392 1.778677 0.000000 5.016969 5.082338 6.175458 5.944527 6.283874 6.076194 3.409193 7.884953 6.961668 7.285496 8.004411 5.374713 2.175104 3.942078 9.013655 1.095054 3.450010 2.182752 5.584397 7.144665 7.683262 8.875085 5.948382 4.288807 5.655413 2.535952 5.035777 8.868521 9.358431 9.924065 0.000000 5.023329 6.222526 5.117222 5.862942 5.406132 5.337243 3.407620 5.702721 5.502445 5.600521 5.728092 5.704345 3.940516 2.174516 6.430566 3.450243 1.094899 2.182014 6.202654 5.848709 6.016528 6.223677 6.710990 5.102637 5.940392 5.034968 2.533417 6.375725 6.308958 7.509987 4.353874 0.000000 5.772086 6.451842 6.442421 6.669209 6.526074 6.206488 3.871131 7.295740 6.641852 7.184706 7.526366 5.932041 3.442430 3.443276 8.124268 2.177490 2.177036 1.095403 6.625267 6.750092 7.671717 8.238288 6.831527 5.051134 6.016840 4.363926 4.362948 7.872124 8.249329 9.165160 2.509607 2.509614 0.000000 C14H15NO2S 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 0 246.2202999999999 AuxInfo=1/0/N:15,12,18,16,17,13,14,11,10,9,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33SO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;;s6s8;s5;s8s10;s6;s7;s7;s8;s13;s14;s16s17;s4;s9;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5242356 0.2811327 0.2359253 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= 10153 NPrTT= 51143 LenC2= 9219 LenP2D= 29523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.86132570203 -1144.02922435722 -0.167898655191 -1143.80980866027 0.219415696948 -1143.17614125671 0.633667403564 -1143.17633481979 -0.000193563086 -1142.89941807846 0.276916741333 -1143.15279878113 -0.253380702669 -1142.02391413789 1.128884643243 -1144.40799344687 -2.384079308979 -1144.32452351496 0.083469931911 -1144.31383951464 0.010684000314 -1144.52463066148 -0.210791146833 -1144.53136405772 -0.006733396247 -1144.53243268822 -0.001068630501 -1144.53262149134 -0.000188803119 -1144.53263274806 -0.000011256717 -1144.53263517328 -0.000002425216 -1144.53263532178 -0.000000148502 -1144.53263533703 -0.000000015252 -1144.53263534006 -0.000000003028 -1144.53263534049 -0.000000000427 -1144.53263534048 0.000000000008 -1144.53263534049 -0.000000000013 -1144.53263534 23 1.139705391018e+03 -5.520546439950e+03 1.817605323209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 9.00D+02 2.42D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.69D+02 3.57D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.24D+00 1.10D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.46D-04 2.89D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.11D-07 3.03D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.48D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.77D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.922 -13.151 187.391 26.501 4.390 161.206 520.259 -79.088 395.338 94.005 16.653 381.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2481.800S 2018-04-16T16:44:46.000+02:00 -88.29043 -18.76748 -18.76739 -14.03401 -9.96557 -9.94967 -9.94220 -9.94116 -9.93825 -9.93742 -9.93710 -9.93055 -9.92617 -9.91151 -9.91015 -9.90952 -9.90933 -9.90059 -7.88200 -5.90217 -5.89974 -5.89914 -0.97129 -0.88264 -0.84694 -0.81164 -0.77742 -0.72036 -0.71455 -0.70841 -0.69246 -0.63794 -0.63591 -0.61214 -0.57868 -0.55818 -0.54829 -0.52640 -0.49846 -0.47789 -0.45876 -0.43659 -0.43479 -0.42845 -0.41768 -0.41173 -0.40677 -0.39332 -0.38979 -0.38502 -0.37809 -0.37643 -0.36322 -0.35710 -0.34791 -0.34361 -0.33509 -0.32248 -0.31878 -0.30794 -0.26923 -0.26487 -0.25810 -0.25513 -0.24399 -0.24169 -0.23851 -0.22882 -0.19780 -0.11341 -0.08182 -0.06860 -0.04353 -0.03709 -0.01852 -0.00219 0.01968 0.05117 0.07245 0.08686 0.08953 0.09337 0.09568 0.10414 0.11142 0.12224 0.12983 0.13429 0.13754 0.14188 0.14614 0.15090 0.15666 0.16359 0.17101 0.18222 0.19648 0.19914 0.20805 0.21328 0.21982 0.23290 0.23731 0.24542 0.24873 0.26045 0.26970 0.28612 0.29159 0.30383 0.30594 0.31363 0.32151 0.32978 0.33559 0.34373 0.34716 0.34928 0.35947 0.36398 0.36639 0.37216 0.37338 0.38011 0.38217 0.38859 0.39585 0.40414 0.41554 0.41706 0.42391 0.42757 0.43734 0.44360 0.45044 0.46264 0.47081 0.48542 0.49377 0.51442 0.52163 0.54355 0.55853 0.57318 0.57933 0.59277 0.59658 0.61682 0.62040 0.63108 0.64469 0.65036 0.66947 0.68765 0.69006 0.71676 0.72968 0.75367 0.76333 0.77591 0.77797 0.81133 0.85405 0.86068 0.86905 0.88449 0.90007 0.91986 0.92886 0.93015 0.95064 0.95908 0.97484 0.98953 1.00711 1.02880 1.04614 1.05896 1.07318 1.08279 1.10441 1.12340 1.12674 1.15824 1.16688 1.19147 1.23600 1.24822 1.29355 1.30218 1.31418 1.39763 1.44797 1.45443 1.46183 1.57657 5.08027 5.09970 5.13366 7.40794 22.25814 22.29380 22.50418 22.52484 22.53892 22.58245 22.60792 22.62121 22.62651 22.64746 22.66397 22.70388 22.74380 22.78431 31.50635 41.43067 41.44281 191.64986 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.947322 -0.532648 -0.517453 -0.517275 0.152786 0.377393 -0.078879 0.463300 -0.580331 -0.303669 -0.388329 -0.854631 -0.276287 -0.220184 -0.808455 -0.203517 -0.208106 -0.218132 0.293940 0.236292 0.283994 0.237519 0.237058 0.243593 0.240808 0.290856 0.287303 0.224790 0.227916 0.239710 0.242863 0.242140 0.238310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C C C C C C C C 0.947322 -0.532648 -0.517453 -0.223334 0.152786 0.377393 -0.078879 0.463300 -0.344039 -0.019675 -0.150810 -0.133172 0.014569 0.067119 -0.116039 0.039345 0.034034 0.020177 0.00000 -9.66476312e-01 2.85911195e+00 7.38505761e-01 2.51922376e+02 -1.31505937e+01 1.87391085e+02 2.65011026e+01 4.38958247e+00 1.61206346e+02 -3.9168 -0.0012 -0.0010 -0.0005 4.7244 8.2044 19.3096 29.4134 45.3728 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 18.4766 29.3617 45.2772 54.5158 64.8420 78.6051 131.7762 145.8476 148.1698 171.2044 193.9933 200.4805 219.2201 241.0837 277.8272 327.8327 343.5972 370.9174 382.4595 403.3367 430.6302 444.8620 464.4739 484.2072 496.4752 550.8626 566.4150 602.0587 649.8748 689.8254 707.4830 728.7583 756.2588 770.2744 805.3712 821.8237 846.1086 851.1744 886.2728 927.7962 932.0430 952.0256 968.8544 976.6185 979.9976 983.4044 1004.9434 1005.9007 1015.6754 1042.0518 1043.5072 1046.7037 1076.2315 1112.6503 1168.2510 1172.9244 1177.6737 1209.5782 1231.5004 1278.6936 1295.9259 1302.3778 1377.3595 1382.6834 1397.3148 1401.4177 1412.0360 1434.7327 1450.1917 1467.9316 1471.1586 1475.1123 1477.4099 1489.7033 1570.2700 1574.9406 1600.0147 1616.1145 2966.1431 2974.4779 3038.1135 3055.0851 3085.4530 3088.3600 3114.4628 3131.4545 3136.7549 3146.2152 3155.7046 3165.4361 3172.2415 3175.0446 3381.5903 4.9653 4.1967 3.5440 1.0740 4.6427 5.1246 5.2273 2.3239 1.5502 6.0350 7.3723 2.8203 5.5906 9.1710 2.5950 6.4027 3.6070 6.9224 4.8194 2.8375 6.3866 3.4854 2.8479 5.0422 4.2952 4.1191 3.0472 6.4765 7.0260 2.4795 5.3639 3.1236 1.4392 3.7000 3.1522 2.0680 1.5701 1.2570 1.2928 3.2895 1.3516 5.7659 1.5002 5.9520 1.5064 1.4042 1.3602 4.3831 1.5018 1.5438 2.0171 1.5808 1.5542 1.9923 1.5218 1.0572 1.1239 1.3780 2.6445 3.1101 1.3194 1.3021 4.2718 8.5853 1.2334 1.2619 2.7470 2.2271 2.0172 1.3549 1.0748 1.0530 1.3234 1.5869 5.8637 5.7933 6.8596 6.1592 1.0393 1.0387 1.0974 1.0948 1.0998 1.0961 1.0914 1.0901 1.0857 1.0887 1.0929 1.0966 1.0955 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