Gaussian 09 GINC-KIMIK2029 CBGUSER 000283693 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.21139999999986 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7403.inp" -scrdir="/scratch/" chk=000283693.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 000283693 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 3 7 11 4 8 16 11 11 16 16 33 34 8 9 10 12 13 14 15 17 23 18 24 20 25 21 26 19 27 19 28 29 22 30 22 31 32 1.367 1.3897 1.4771 1.2647 1.3988 1.3932 1.3984 1.3493 1.4187 1.3859 1.0122 1.0144 1.4058 1.4752 1.478 1.4056 1.4041 1.4046 1.404 1.3961 1.091 1.3973 1.0917 1.3966 1.0892 1.3973 1.0903 1.3994 1.0895 1.3984 1.0895 1.0897 1.3991 1.0892 1.3984 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 7 4 1 2 11 16 16 33 1 1 8 2 2 7 7 7 12 8 8 14 1 1 4 9 9 17 9 9 18 10 10 20 10 10 21 3 3 5 12 12 19 13 13 19 17 17 18 14 14 22 15 15 22 20 20 21 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 11 8 16 11 16 33 34 34 8 9 9 7 10 10 12 13 13 14 15 15 4 5 5 17 23 23 18 24 24 20 25 25 21 26 26 5 6 6 19 27 27 19 28 28 18 29 29 22 30 30 22 31 31 21 32 32 129.1571 109.7145 121.1278 123.6518 103.5784 120.1781 104.7435 116.8274 116.2626 115.0383 114.8054 120.3727 124.8156 122.2141 115.1267 122.6582 119.3883 120.4913 120.1197 120.0902 119.7869 120.1143 117.9996 108.0707 133.9266 119.7364 120.1276 120.1356 119.6969 120.2227 120.0759 119.7115 120.1629 120.1255 119.7212 120.0152 120.2577 113.8827 123.8115 122.1315 120.1605 119.8143 120.0252 120.2018 119.7316 120.0655 120.0814 119.9336 119.9847 120.2338 119.7904 119.9755 120.2199 119.7576 120.0215 119.9954 119.9872 120.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 11 3 3 11 11 3 3 7 7 8 4 4 1 1 2 2 16 16 11 11 33 33 34 34 1 1 9 9 1 1 8 8 2 2 7 7 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 23 23 9 9 24 24 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 14 14 30 30 15 15 31 31 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 3 3 7 7 7 7 11 11 11 11 4 8 8 16 16 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 16 16 8 9 8 9 4 5 4 5 11 7 10 5 6 1 5 1 4 3 6 3 5 3 5 2 10 2 10 12 13 12 13 14 15 14 15 17 23 17 23 18 24 18 24 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 22 30 22 30 22 31 22 31 18 29 18 29 17 29 17 29 21 32 21 32 20 32 20 32 -179.7514 0.5327 179.2637 -1.6107 -1.0487 178.0769 179.5284 0.0812 -0.2143 -179.6615 -0.2928 -1.135 178.506 -0.9907 174.2917 0.9297 -179.7999 -0.6472 -179.9695 1.0569 -174.3146 24.4212 -160.6736 165.5356 -19.5592 1.73 -177.8839 -177.351 3.035 -128.0277 51.6815 51.0055 -129.2853 -125.7721 53.1659 53.8671 -127.1948 -179.8829 -0.1037 0.4069 -179.8139 179.6102 -1.1658 -0.6827 178.5413 179.5862 -0.312 0.6516 -179.2465 -179.6382 -0.5233 -0.7004 178.4145 0.0668 -179.9624 -179.7124 0.2584 0.4866 -179.8853 -178.7386 0.8896 -0.1692 -179.9592 179.729 -0.061 0.2669 179.9115 -178.8457 0.7988 -0.2634 179.9064 179.7659 -0.0644 -0.0152 179.815 -179.6421 0.1881 -0.2632 -179.9333 179.5264 -0.1437 0.2141 179.8841 -179.4295 0.2405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10833 LenP2D= 35314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.00989 0.01304 0.01369 0.01551 0.01663 0.01689 0.01738 0.01761 0.01796 0.01875 0.02020 0.02038 0.02066 0.02075 0.02080 0.02085 0.02098 0.02104 0.02104 0.02104 0.02111 0.02112 0.02117 0.02118 0.02120 0.02122 0.02192 0.02313 0.02915 0.04169 0.15803 0.15845 0.15975 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16015 0.16030 0.20419 0.21970 0.22000 0.22008 0.22013 0.23465 0.23493 0.24487 0.24694 0.24938 0.24977 0.24984 0.25115 0.27101 0.28985 0.33470 0.33794 0.34653 0.34770 0.34818 0.34853 0.34870 0.34882 0.34903 0.34938 0.34960 0.35040 0.35145 0.35912 0.39852 0.40760 0.41538 0.41623 0.41659 0.41812 0.43033 0.44725 0.45038 0.45081 0.45315 0.45385 0.45532 0.45787 0.45850 0.45908 0.46158 0.46753 0.47554 0.48262 0.49362 0.51255 0.55972 0.64479 RFO step: Lambda=-2.20202689D-07. 1 2 0.00100413 0.00000062 0.00000165 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.62221 2.61355 2.73153 2.56539 2.64205 2.63663 2.58231 2.56872 2.60771 2.58121 1.91917 1.91967 2.70175 2.80401 2.81631 2.68857 2.68629 2.68616 2.68509 2.66276 2.06815 2.66533 2.06534 2.66571 2.06873 2.66574 2.06745 2.67381 2.06956 2.67228 2.06983 2.07039 2.67359 2.07043 2.67321 2.07031 2.07071 2.23380 1.92175 2.12560 2.12229 1.76340 2.05236 1.80705 2.09946 2.07479 2.10870 1.98416 2.09205 2.20474 2.14768 1.97506 2.16023 2.08124 2.12344 2.07839 2.12636 2.07892 2.07600 2.12265 1.89859 2.26089 2.10183 2.08953 2.09181 2.09843 2.09079 2.09396 2.10140 2.09551 2.08618 2.10322 2.07095 2.10889 2.03385 2.11159 2.13774 2.09804 2.08750 2.09764 2.10106 2.08677 2.09530 2.08828 2.09714 2.09775 2.10006 2.08761 2.09548 2.09853 2.08897 2.09567 2.08692 2.09740 2.09883 3.08808 0.01481 3.09801 -0.11087 -0.11907 2.95524 3.08148 -0.01518 0.00323 -3.09343 -0.06350 -0.06318 3.05713 -0.01069 3.12874 0.09301 -3.10375 0.00779 -3.08418 0.00186 -3.13753 0.02651 -3.11738 -3.13829 0.00101 0.15054 -2.96751 -2.91862 0.24651 -2.33087 0.79387 0.73422 -2.42422 -2.45648 0.61808 0.66365 -2.54497 3.13454 -0.00078 0.00935 -3.12597 3.13187 -0.01400 -0.02654 3.11077 3.09390 -0.03252 0.01923 -3.10719 -3.09948 0.02447 -0.02296 3.10099 0.01043 -3.13164 -3.13744 0.00367 0.02410 -3.12905 -3.11321 0.01684 -0.00207 -3.13476 3.12443 -0.00826 0.00953 -3.13668 -3.11403 0.02295 -0.01312 3.13441 3.12895 -0.00671 -0.00413 3.13152 -3.13411 0.00154 -0.01163 3.13955 3.12103 -0.01098 0.00791 3.13991 -3.12905 0.00295 0.00016 0.00001 -0.00002 0.00011 0.00007 0.00001 0.00002 0.00006 0.00014 0.00002 -0.00005 -0.00003 -0.00001 -0.00009 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00000 0.00002 0.00004 0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 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-0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00012 0.00017 -0.00002 -0.00009 -0.00019 -0.00004 -0.00009 -0.00002 -0.00002 -0.00001 0.00006 -0.00012 0.00008 0.00005 -0.00001 -0.00004 0.00008 -0.00014 0.00006 0.00000 -0.00002 0.00003 0.00009 -0.00002 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00013 -0.00010 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00021 -0.00010 -0.00006 0.00028 0.00029 0.00063 0.00021 0.00009 -0.00008 -0.00019 0.00016 0.00009 0.00021 0.00008 -0.00039 -0.00017 -0.00002 -0.00004 -0.00017 -0.00003 0.00045 0.00051 0.00001 0.00013 -0.00037 -0.00030 -0.00044 -0.00065 -0.00080 -0.00018 -0.00030 0.00020 0.00008 -0.00017 -0.00011 -0.00004 0.00002 -0.00002 -0.00008 0.00010 0.00004 0.00006 0.00001 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-0.00025 0.00000 -0.00003 -0.00003 0.00023 0.00023 0.00009 -0.00001 -0.00018 -0.00027 0.00008 0.00008 -0.00018 -0.00018 -0.00006 -0.00013 0.00018 0.00011 -0.00010 -0.00004 -0.00010 -0.00004 0.00000 0.00008 0.00010 0.00018 0.00008 0.00010 0.00008 0.00010 -0.00008 -0.00004 -0.00001 0.00003 -0.00008 0.00000 -0.00014 -0.00006 0.00013 0.00005 0.00005 -0.00003 0.00002 -0.00006 0.00000 -0.00008 -0.00002 0.00006 -0.00006 0.00002 2.62256 2.61365 2.73142 2.56558 2.64234 2.63654 2.58230 2.56873 2.60793 2.58124 1.91907 1.91961 2.70175 2.80384 2.81631 2.68857 2.68631 2.68619 2.68509 2.66271 2.06812 2.66530 2.06531 2.66566 2.06872 2.66572 2.06741 2.67379 2.06954 2.67223 2.06982 2.07037 2.67356 2.07040 2.67316 2.07028 2.07069 2.23380 1.92175 2.12563 2.12215 1.76341 2.05244 1.80715 2.09953 2.07458 2.10878 1.98420 2.09195 2.20482 2.14766 1.97490 2.16040 2.08132 2.12340 2.07834 2.12629 2.07905 2.07595 2.12267 1.89858 2.26088 2.10185 2.08955 2.09176 2.09843 2.09079 2.09396 2.10144 2.09541 2.08624 2.10322 2.07093 2.10889 2.03376 2.11171 2.13771 2.09806 2.08748 2.09765 2.10110 2.08673 2.09529 2.08824 2.09716 2.09777 2.10005 2.08763 2.09547 2.09855 2.08898 2.09565 2.08692 2.09739 2.09883 3.08822 0.01448 3.09759 -0.11092 -0.11897 2.95570 3.08175 -0.01489 0.00307 -3.09358 -0.06351 -0.06322 3.05686 -0.01041 3.12734 0.09313 -3.10366 0.00769 -3.08426 0.00174 -3.13594 0.02899 -3.11668 -3.13865 -0.00113 0.15053 -2.96726 -2.91902 0.24637 -2.33213 0.79235 0.73338 -2.42532 -2.45650 0.61831 0.66340 -2.54498 3.13451 -0.00082 0.00958 -3.12574 3.13196 -0.01401 -0.02672 3.11050 3.09398 -0.03244 0.01905 -3.10737 -3.09954 0.02434 -0.02278 3.10110 0.01033 -3.13168 -3.13754 0.00363 0.02410 -3.12897 -3.11311 0.01701 -0.00199 -3.13466 3.12451 -0.00817 0.00945 -3.13671 -3.11404 0.02298 -0.01320 3.13441 3.12881 -0.00677 -0.00400 3.13158 -3.13406 0.00151 -0.01161 3.13949 3.12103 -0.01106 0.00789 3.13997 -3.12912 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000026 0.004441 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.197355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 3 7 11 4 8 16 11 11 16 16 33 34 8 9 10 12 13 14 15 17 23 18 24 20 25 21 26 19 27 19 28 29 22 30 22 31 32 1.3876 1.383 1.4455 1.3575 1.3981 1.3952 1.3665 1.3593 1.3799 1.3659 1.0156 1.0158 1.4297 1.4838 1.4903 1.4227 1.4215 1.4215 1.4209 1.4091 1.0944 1.4104 1.0929 1.4106 1.0947 1.4106 1.094 1.4149 1.0952 1.4141 1.0953 1.0956 1.4148 1.0956 1.4146 1.0956 1.0958 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 7 4 1 2 11 16 16 33 1 1 8 2 2 7 7 7 12 8 8 14 1 1 4 9 9 17 9 9 18 10 10 20 10 10 21 3 3 5 12 12 19 13 13 19 17 17 18 14 14 22 15 15 22 20 20 21 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 11 11 8 16 11 16 33 34 34 8 9 9 7 10 10 12 13 13 14 15 15 4 5 5 17 23 23 18 24 24 20 25 25 21 26 26 5 6 6 19 27 27 19 28 28 18 29 29 22 30 30 22 31 31 21 32 32 127.9872 110.1083 121.7881 121.5981 101.0353 117.5917 103.5366 120.2902 118.8767 120.8196 113.6842 119.8654 126.3224 123.0532 113.1629 123.7719 119.2462 121.664 119.0829 121.8312 119.1133 118.9463 121.619 108.7811 129.5394 120.426 119.721 119.852 120.2313 119.7934 119.9749 120.4012 120.0637 119.5294 120.5054 118.6565 120.8303 116.5311 120.9854 122.4834 120.2087 119.6051 120.1862 120.3819 119.563 120.0518 119.6496 120.1571 120.1924 120.3247 119.6111 120.0623 120.2369 119.6893 120.0733 119.5715 120.1724 120.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 11 3 3 11 11 3 3 7 7 8 4 4 1 1 2 2 16 16 11 11 33 33 34 34 1 1 9 9 1 1 8 8 2 2 7 7 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 9 9 23 23 9 9 24 24 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 14 14 30 30 15 15 31 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 3 3 7 7 7 7 11 11 11 11 4 8 8 16 16 11 11 11 11 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 16 16 8 9 8 9 4 5 4 5 11 7 10 5 6 1 5 1 4 3 6 3 5 3 5 2 10 2 10 12 13 12 13 14 15 14 15 17 23 17 23 18 24 18 24 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 22 30 22 30 22 31 22 31 18 29 18 29 17 29 17 29 21 32 21 32 20 32 20 176.9341 0.8483 177.503 -6.3524 -6.822 169.3226 176.556 -0.8695 0.185 -177.2406 -3.638 -3.6198 175.1607 -0.6127 179.2633 5.3293 -177.8318 0.4464 -176.7107 0.1068 -179.7672 1.519 -178.6124 -179.8107 0.0578 8.6252 -170.026 -167.2247 14.1241 -133.5491 45.4856 42.0679 -138.8975 -140.7462 35.4133 38.0242 -145.8163 179.5958 -0.0449 0.536 -179.1047 179.4431 -0.8022 -1.5207 178.234 177.2674 -1.8632 1.1017 -178.029 -177.587 1.4021 -1.3156 177.6735 0.5974 -179.4298 -179.7623 0.2105 1.3807 -179.2811 -178.3735 0.9646 -0.1185 -179.6088 179.0168 -0.4735 0.546 -179.7183 -178.4209 1.3148 -0.7519 179.5884 179.2754 -0.3843 -0.2365 179.4231 -179.5714 0.0882 -0.6662 179.883 178.8218 -0.629 0.4531 179.9035 -179.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.21139999999986 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.735823 0.000000 1.366959 4.080388 0.000000 2.465124 1.264666 3.618128 0.000000 2.288849 3.617586 2.356738 2.528715 0.000000 3.509042 5.791753 2.451655 4.879004 2.454565 0.000000 1.389655 2.455454 2.489724 2.852332 3.597962 4.841830 0.000000 2.355119 1.398756 3.679311 2.348705 4.069848 5.823857 1.405794 0.000000 2.486018 3.833126 3.006413 4.327041 4.768101 5.448746 1.475168 2.553503 0.000000 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0.17293 0.16056 0.52822 1.17434 0.81383 0.76418 0.33894 0.81276 0.96350 0.80545 -0.03753 -0.11405 0.20081 1.17430 0.81382 0.75667 0.46450 0.93190 0.85578 0.81652 -0.00828 0.08147 0.28464 1.17427 0.81381 0.75264 0.42370 0.86564 0.87532 0.89504 0.04733 -0.08877 -0.11462 1.17429 0.81380 0.75309 0.43627 0.89540 0.83252 0.89953 -0.14761 0.11101 -0.14883 1.17447 0.81412 0.79158 0.27423 0.88256 0.79270 0.85158 0.03361 0.19095 0.20084 1.17437 0.81392 0.75509 0.54963 0.82098 0.91640 0.88544 0.15673 0.09550 0.20987 1.17436 0.81395 0.75447 0.54321 0.84341 0.90035 0.88084 0.20104 0.07189 0.18717 1.17436 0.81394 0.75372 0.54442 0.93148 0.79870 0.89685 0.06216 0.21693 0.19975 1.17436 0.81396 0.75348 0.54917 0.93263 0.79551 0.89722 0.08197 0.20024 0.21004 1.17447 0.81431 0.79081 0.25167 0.86148 0.84205 0.81429 0.01284 0.18540 0.20669 1.17438 0.81411 0.75545 0.51407 0.83731 0.90076 0.88625 0.20607 0.02489 0.11426 1.17438 0.81411 0.75502 0.51902 0.82919 0.90555 0.88936 0.13480 0.08738 0.13802 1.17440 0.81412 0.75701 0.52965 0.82596 0.91962 0.87016 0.15118 0.15600 0.03663 1.17438 0.81411 0.75548 0.51039 0.92781 0.79601 0.89954 0.02339 0.20859 0.11556 1.17438 0.81411 0.75558 0.51305 0.92658 0.79600 0.89965 0.01470 0.21901 0.11642 1.17439 0.81413 0.75585 0.52770 0.94629 0.79002 0.88228 0.14639 0.18611 0.01964 0.51651 0.22083 0.51537 0.22519 0.51877 0.22888 0.51579 0.22440 0.51801 0.24507 0.51820 0.24568 0.51823 0.24506 0.51894 0.24828 0.51872 0.24811 0.51900 0.24725 0.49500 0.18196 0.49139 0.17498 -0.7529 -6.2888 -0.0445 6.3339 -99.6011 -137.3338 -120.0815 -11.0602 1.5144 -3.0820 19.4044 -18.3283 -1.0760 -11.0602 1.5144 -3.0820 108.4125 -100.2201 3.1172 -37.0437 -50.8635 -19.3254 -16.8929 1.8352 12.8494 8.4955 -3965.1483 -2824.2333 -532.4867 -320.4426 -229.8266 33.6172 175.4307 -164.4746 190.2828 -1417.8392 -1013.2869 -518.3361 53.2964 4.2822 -6.2089 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 0 276.21139999999986 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755546 0.000000 1.387616 4.122328 0.000000 2.455156 1.357546 3.611511 0.000000 2.280847 3.640096 2.360292 2.465775 0.000000 3.464730 5.770444 2.403061 4.778213 2.407183 0.000000 1.383030 2.485804 2.490105 2.890456 3.589036 4.787219 0.000000 2.354865 1.398110 3.698013 2.405532 4.065263 5.779559 1.429704 0.000000 2.481591 3.868728 2.985130 4.361280 4.744811 5.376872 1.483817 2.599793 0.000000 3.761189 2.411427 5.031886 3.692988 5.546025 7.217625 2.575660 1.490329 3.151605 0.000000 1.445466 2.329953 2.322496 1.366499 1.359310 3.468797 2.471504 2.724156 3.819202 4.199757 0.000000 3.640634 4.438518 4.206930 5.146286 5.834728 6.538569 2.507718 3.146443 1.422728 3.220470 4.832842 0.000000 3.063755 4.991294 2.997288 5.298088 5.151773 5.209802 2.537109 3.789250 1.421524 4.342078 4.498406 2.451735 0.000000 4.411823 3.646759 5.498533 4.832831 6.400552 7.791639 3.133619 2.544843 3.197405 1.421456 5.120851 3.241585 4.068761 0.000000 4.843216 2.837942 6.173139 4.178833 6.356969 8.241265 3.775346 2.510094 4.394551 1.420886 5.003489 4.174184 5.674446 2.448369 0.000000 2.147874 4.419361 1.395244 3.499618 1.379939 1.365917 3.510611 4.425264 4.296966 5.876766 2.151758 5.469559 4.382111 6.518418 6.880772 0.000000 4.839864 5.839703 5.143222 6.534236 7.025181 7.394529 3.805949 4.521757 2.457665 4.420973 6.126509 1.409070 2.827438 4.120305 5.310266 6.476088 0.000000 4.427260 6.267496 4.222335 6.655716 6.477315 6.264567 3.824838 4.985961 2.455404 5.284237 5.870918 2.823514 1.410431 4.783815 6.545737 5.599275 2.445674 0.000000 5.164457 6.630473 5.157433 7.190099 7.309261 7.283339 4.325103 5.289160 2.841523 5.323999 6.571566 2.448214 2.450818 4.812739 6.398262 6.539474 1.414919 1.414109 0.000000 5.815918 4.785889 6.898129 6.058525 7.777030 9.201509 4.519714 3.833450 4.436198 2.457610 6.476115 4.181898 5.231103 1.410634 2.823229 7.928221 4.778862 5.702440 5.506920 0.000000 6.149427 4.204794 7.446266 5.553000 7.742056 9.584943 4.985532 3.811302 5.361587 2.458406 6.384723 4.937201 6.555749 2.825213 1.410648 8.228659 5.832335 7.241090 6.931741 2.445028 0.000000 6.563672 5.017489 7.763876 6.367626 8.371998 10.018691 5.291886 4.333516 5.382998 2.844302 7.022355 4.942918 6.372874 2.450894 2.449653 8.693632 5.598667 6.878030 6.539098 1.414804 1.414600 0.000000 3.885295 4.052195 4.684604 4.887649 5.939949 6.957807 2.712188 2.899455 2.183076 2.806193 4.832755 1.094420 3.444369 3.165171 3.446235 5.801728 2.172197 3.917930 3.438556 3.996510 4.220072 4.458202 0.000000 2.866890 5.069658 2.538320 5.168301 4.683205 4.542384 2.761490 4.043481 2.181547 4.794501 4.219663 3.443538 1.092932 4.564191 6.177697 3.820813 3.920164 2.173511 3.439678 5.797344 7.135463 6.979077 4.349878 0.000000 4.091208 3.990692 4.987850 4.979606 6.164260 7.284910 2.893002 2.774501 2.729866 2.185878 4.995426 3.094210 3.274057 1.094725 3.443981 6.093280 3.852769 3.983357 4.240802 2.170379 3.919746 3.438683 3.382715 3.681542 0.000000 4.856508 2.541293 6.210067 3.757119 6.056949 8.091054 4.007961 2.692593 4.840560 2.169518 4.752306 4.663982 6.188738 3.433754 1.094046 6.738425 5.889598 7.150786 7.030374 3.916900 2.183747 3.445846 3.830200 6.639738 4.340977 0.000000 5.753648 6.474604 6.119473 7.252054 7.898559 8.338244 4.676755 5.204155 3.446739 4.911624 6.961177 2.170153 3.922529 4.635569 5.563770 7.412728 1.095164 3.440352 2.181664 5.046072 5.906075 5.668179 2.494866 5.015164 4.560081 6.129112 0.000000 5.131281 7.151574 4.705748 7.447742 7.019774 6.491190 4.705393 5.910865 3.444812 6.246180 6.560299 3.918819 2.171042 5.654610 7.549375 6.013756 3.439729 1.095309 2.179614 6.530191 8.222449 7.776740 5.013235 2.496944 4.753483 8.173809 4.348227 0.000000 6.236737 7.710763 6.143059 8.283243 8.346468 8.165524 5.420685 6.361382 3.937127 6.304949 7.650446 3.440808 3.443193 5.696979 7.320152 7.513619 2.181718 2.181367 1.095605 6.223498 7.732839 7.237099 4.342906 4.343914 5.133126 7.985032 2.515990 2.513606 0.000000 6.488720 5.736792 7.451018 6.956855 8.513735 9.766693 5.205890 4.713881 4.912492 3.447023 7.261483 4.676016 5.457929 2.172002 3.918763 8.550180 5.014034 5.730794 5.530109 1.095623 3.439577 2.180613 4.681978 6.009227 2.491562 5.012286 5.267550 6.434253 6.112826 0.000000 7.013782 4.861220 8.335824 6.162293 8.457314 10.401481 5.912987 4.681742 6.342564 3.447885 7.116548 5.836997 7.584550 3.920753 2.172807 9.040645 6.705286 8.259143 7.876507 3.439669 1.095560 2.180494 5.014482 8.177270 5.015249 2.514093 6.665321 9.260154 8.646092 4.347887 0.000000 7.651361 6.079346 8.834894 7.432338 9.463881 11.103488 6.367791 5.429206 6.373151 3.940070 8.114062 5.843638 7.300486 3.443459 3.443103 9.782953 6.338913 7.685556 7.252649 2.181915 2.182605 1.095771 5.366547 7.932246 4.341894 4.354002 6.284810 8.546153 7.843493 2.514406 2.515679 0.000000 3.903949 6.441545 2.616142 5.571868 3.320469 1.015581 5.105725 6.258679 5.424653 7.634621 4.219839 6.564213 5.029464 8.075751 8.738497 2.072796 7.248026 5.910210 6.969179 9.471280 10.041541 10.374492 7.109552 4.345588 7.474893 8.674344 8.201752 6.001709 7.763587 9.955783 10.903621 11.443231 0.000000 4.200787 6.214877 3.313549 5.077543 2.612064 1.015847 5.568930 6.421413 6.289866 7.890859 3.886838 7.437451 6.193956 8.550758 8.832489 2.058604 8.347309 7.275178 8.283985 9.959977 10.202974 10.716228 7.780859 5.511647 8.095719 8.590564 9.271891 7.499800 9.173538 10.565259 10.969844 11.807122 1.766487 0.000000 0.4155868 0.2323214 0.1586346 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10804 LenP2D= 35108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -943.770486472833 -943.653379757393 0.117106715441 -943.983854859200 -0.330475101808 -943.969062099495 0.014792759705 -944.073599220842 -0.104537121348 -944.094652665603 -0.021053444760 -944.098589804075 -0.003937138472 -944.098871145637 -0.000281341562 -944.098999859960 -0.000128714323 -944.099006355101 -0.000006495141 -944.098971783971 0.000034571131 -944.098971662227 0.000000121744 -944.098972183925 -0.000000521698 -944.098972337652 -0.000000153727 -944.098972391545 -0.000000053893 -944.098972394632 -0.000000003087 -944.098972394765 -0.000000000133 -944.098972394799 -0.000000000034 -944.098972394788 0.000000000011 -944.098972395 19 9.402405847942e+02 -5.499203817510e+03 1.963376072913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96233083e-01 -2.47419995e+00 -1.75098824e-02 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003173598 0.023027020 -0.000706645 -0.079567504 -0.002554639 -0.005471594 0.014275987 -0.015568008 0.004167996 0.095611832 0.010285654 0.001370566 0.007284204 -0.009930283 0.003360201 -0.012979364 0.002353900 -0.012603097 0.007349584 -0.003591075 0.001495722 0.004790238 -0.000672632 -0.001278565 0.006932829 0.007894294 -0.002385966 0.010650057 -0.000210982 0.001792185 -0.016874771 -0.016603411 0.001646256 -0.003151899 0.003662371 -0.006175027 0.007220666 0.000383467 0.006120652 0.000872637 -0.003034694 0.004185877 0.003694530 0.004964667 -0.004905117 -0.016147725 0.023782459 -0.000026046 -0.006468366 -0.002765783 -0.007593396 0.003318284 -0.004423656 0.008957503 -0.004859820 -0.010440325 0.000657107 -0.004744691 -0.004305558 0.008650817 -0.004335724 0.004819964 -0.008545982 -0.010869444 -0.000221902 -0.000115687 -0.000207650 0.001328699 -0.001670823 0.001089749 0.000778909 0.000798361 0.002003865 -0.001235783 0.002934965 0.002630193 0.001112674 -0.001461601 -0.002420578 -0.001178763 -0.002801595 0.000907062 -0.002298063 0.003045525 -0.001589029 -0.003770908 0.000339522 -0.002337885 -0.001556195 0.003416034 -0.002135591 0.001697915 -0.003360589 -0.004816125 0.000025318 -0.000120328 -0.000975891 -0.008731976 0.004028212 0.002676743 0.006977326 0.002254558 0.095611832 0.014027029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.117151809492 -944.117172508983 -0.000020699491 -944.117171169594 0.000001339389 -944.117172830428 -0.000001660834 -944.117172856814 -0.000000026385 -944.117172876373 -0.000000019560 -944.117172877928 -0.000000001554 -944.117172877921 0.000000000006 -944.117172878000 -0.000000000078 -944.117172877977 0.000000000023 -944.117172878 10 9.396511850320e+02 -5.474520955738e+03 1.951448769043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.125041 -14.047321 -14.046663 -14.043508 -14.035976 -14.008467 -10.013740 -10.008878 -9.995600 -9.966445 -9.943435 -9.927253 -9.925599 -9.924909 -9.923772 -9.922341 -9.922297 -9.913291 -9.912595 -9.911727 -9.910286 -9.908083 -1.025840 -0.947887 -0.891193 -0.848313 -0.806632 -0.790919 -0.787005 -0.759312 -0.708790 -0.693245 -0.685625 -0.679077 -0.639591 -0.623862 -0.592249 -0.567011 -0.556147 -0.552906 -0.547738 -0.522229 -0.519498 -0.487971 -0.476897 -0.460213 -0.458070 -0.448847 -0.437266 -0.421634 -0.416585 -0.405396 -0.397569 -0.389981 -0.386510 -0.378260 -0.369319 -0.354433 -0.337606 -0.336538 -0.328903 -0.319899 -0.316762 -0.306910 -0.302566 -0.298191 -0.273577 -0.255610 -0.247479 -0.243987 -0.236569 -0.230089 -0.217256 -0.205293 -0.195702 -0.116336 -0.084875 -0.054587 -0.049056 -0.038324 -0.029736 0.009367 0.041676 0.043597 0.074084 0.080871 0.087185 0.089451 0.096997 0.108513 0.117980 0.124772 0.125805 0.128805 0.131848 0.138730 0.138981 0.143446 0.153040 0.160031 0.170595 0.177486 0.181856 0.194237 0.201390 0.206988 0.212206 0.218033 0.228052 0.232988 0.238457 0.248485 0.259108 0.261929 0.266412 0.271110 0.273836 0.276580 0.289449 0.299054 0.301644 0.308834 0.315684 0.319459 0.322074 0.333321 0.340808 0.345049 0.347188 0.353327 0.355801 0.359285 0.365452 0.368824 0.377677 0.380658 0.386736 0.390595 0.396099 0.399029 0.404694 0.407715 0.417275 0.421906 0.425501 0.433780 0.439886 0.445187 0.447533 0.458057 0.460483 0.464612 0.475490 0.478801 0.490641 0.493128 0.505368 0.533270 0.537645 0.545318 0.551600 0.568412 0.575471 0.589723 0.597406 0.601382 0.609630 0.614527 0.620009 0.626900 0.635066 0.645973 0.658593 0.658984 0.670405 0.686986 0.695912 0.711101 0.715320 0.723699 0.733483 0.752530 0.782269 0.807343 0.828832 0.830485 0.856938 0.875015 0.896920 0.903242 0.910403 0.914606 0.928253 0.935784 0.946233 0.963921 0.974630 0.988720 0.999146 1.015773 1.034091 1.065388 1.094439 1.104336 1.106199 1.124088 1.162253 1.180730 1.191960 1.209515 1.248025 1.266691 1.287430 1.330739 1.358640 1.378493 1.403964 1.414673 1.445783 1.487383 1.496708 1.550693 22.261123 22.394891 22.409332 22.450797 22.485655 22.539547 22.552616 22.568593 22.592333 22.635153 22.663634 22.670624 22.683000 22.711384 22.761774 22.774621 31.397082 31.442742 31.459917 31.495033 31.518660 31.560207 22.043369 22.046502 22.046175 22.047674 22.046370 22.046275 15.956255 15.953577 15.954184 15.953188 15.953751 15.953731 15.954145 15.955958 15.954117 15.955641 15.955747 15.954168 15.955964 15.955890 15.955680 15.954320 1.860322 1.981965 2.018200 1.962102 1.808104 1.655358 1.762956 1.813505 1.692113 1.620905 1.732853 1.627286 1.898437 1.787871 1.702995 1.488339 1.614572 1.461044 1.619740 1.603151 1.575587 1.202545 1.235113 1.338925 1.531636 1.723253 1.485932 1.459255 1.406886 1.368052 1.352856 1.188901 1.321824 1.198100 1.334457 1.246075 1.293894 1.223810 1.300198 1.420390 1.439818 1.342153 1.860440 1.362294 1.856380 1.344592 1.284947 1.593529 1.668080 1.167476 1.605236 1.619789 2.208669 1.939524 1.718195 1.379624 1.540136 1.436827 1.762809 2.084239 1.761281 2.156602 1.897956 1.729409 1.335634 1.842220 1.232146 1.912774 1.198747 1.347767 1.606014 1.165782 1.530288 1.866951 1.331446 1.550613 1.489379 1.687937 2.158105 1.744084 1.815417 1.088609 1.281393 1.360207 1.439247 1.176145 1.772363 1.272883 1.336011 1.537517 1.395476 1.540865 1.328209 1.422805 1.644135 1.839984 1.399013 2.114854 1.519351 1.623271 1.392837 1.593181 1.939260 1.542332 1.458296 1.557209 1.838878 1.618943 1.564488 2.122432 1.639200 1.526133 1.842069 1.705701 1.889689 1.962019 2.245992 1.691464 2.189357 1.937096 2.553010 2.114077 2.298722 1.953216 2.251898 2.376845 1.848475 2.146135 1.904378 2.298266 2.576378 2.069562 2.522956 2.114029 2.171416 2.826170 2.389607 2.010139 2.162387 2.347275 2.081110 2.122422 2.027580 2.029088 2.935131 2.117691 2.737737 2.050055 1.966843 2.116486 2.189967 2.128708 1.990590 2.267940 2.122031 2.210703 2.593492 2.353352 2.647946 2.290400 2.259562 2.361325 2.382877 2.424199 2.654561 2.641077 2.904786 2.790433 2.815212 3.030062 2.802051 2.703104 2.887095 2.803072 2.840692 2.921770 2.917820 2.757355 3.001756 2.993324 2.775947 2.792243 2.796988 2.636003 2.621813 2.953581 2.767251 2.908722 2.681781 2.941195 3.520018 2.778374 3.221343 3.312108 4.022334 3.984061 3.808600 3.132993 3.043434 4.072852 57.411477 57.402254 57.405597 57.401827 57.413159 57.405941 57.405972 57.408526 57.403257 57.403928 57.394698 57.395537 57.399136 57.389904 57.381528 57.380719 80.092341 80.074007 80.087014 80.056763 80.063010 80.046164 9.396511850320D+02 PT3385.800S 2018-03-27T03:53:31.000+02:00 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 34 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.293102 -0.027382 -0.069833 0.005709 -0.086741 -0.554809 0.277770 -0.171326 0.355639 0.380519 -0.006654 -0.377924 -0.370695 -0.392304 -0.408581 0.045980 -0.227557 -0.246827 -0.234735 -0.225266 -0.229480 -0.242800 0.262665 0.259438 0.252354 0.259810 0.236917 0.236123 0.236717 0.232775 0.233166 0.233752 0.323046 0.333634 0.00000 -14.00847 -10.01374 -10.00888 -9.99560 -9.96644 -9.94343 -9.92725 -9.92560 -9.92491 -9.92377 -9.92234 -9.92230 -9.91329 -9.91260 -9.91173 -9.91029 -9.90808 -1.02584 -0.94789 -0.89119 -0.84831 -0.80663 -0.79092 -0.78701 -0.75931 -0.70879 -0.69325 -0.68563 -0.67908 -0.63959 -0.62386 -0.59225 -0.56701 -0.55615 -0.55291 -0.54774 -0.52223 -0.51950 -0.48797 -0.47690 -0.46021 -0.45807 -0.44885 -0.43727 -0.42163 -0.41658 -0.40540 -0.39757 -0.38998 -0.38651 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0.69591 0.71110 0.71532 0.72370 0.73348 0.75253 0.78227 0.80734 0.82883 0.83048 0.85694 0.87502 0.89692 0.90324 0.91040 0.91461 0.92825 0.93578 0.94623 0.96392 0.97463 0.98872 0.99915 1.01577 1.03409 1.06539 1.09444 1.10434 1.10620 1.12409 1.16225 1.18073 1.19196 1.20951 1.24803 1.26669 1.28743 1.33074 1.35864 1.37849 1.40396 1.41467 1.44578 1.48738 1.49671 1.55069 22.26112 22.39489 22.40933 22.45080 22.48566 22.53955 22.55262 22.56859 22.59233 22.63515 22.66363 22.67062 22.68300 22.71138 22.76177 22.77462 31.39708 31.44274 31.45992 31.49503 31.51866 31.56021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.12504 -14.04732 -14.04666 -14.04351 -14.03598 -14.00847 -10.01374 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|34 H 1S|2S 1.15934 0.83078 0.84551 0.73061 0.99767 0.98769 1.05694 0.10977 0.18415 0.38277 1.16009 0.82985 0.91335 0.83477 0.91600 1.04419 0.85269 0.04273 0.22382 0.27388 1.16001 0.83004 0.90314 0.84485 0.81242 1.03331 0.98765 -0.01362 0.21439 0.30919 1.16004 0.82994 0.91615 0.80025 0.87576 1.07918 0.87929 -0.05844 0.25931 0.26572 1.15978 0.83030 0.88998 0.74697 0.99098 0.99801 0.93437 0.15143 0.10289 0.27687 1.15901 0.83144 0.81982 0.70859 0.96115 1.01452 1.19281 0.18728 0.21358 0.50074 1.17434 0.81387 0.76109 0.35622 0.81342 0.94999 0.81086 -0.04044 -0.12607 0.19412 1.17434 0.81383 0.75663 0.47705 0.92496 0.85306 0.80663 -0.01785 0.06514 0.26471 1.17431 0.81385 0.75030 0.45237 0.86578 0.86770 0.88237 0.05757 -0.09105 -0.08909 1.17434 0.81383 0.75087 0.46768 0.88427 0.84577 0.87636 -0.12885 0.07821 -0.10071 1.17441 0.81413 0.79290 0.23802 0.88715 0.81340 0.85487 0.03580 0.18962 0.19473 1.17440 0.81394 0.75485 0.56300 0.81836 0.91390 0.87297 0.15886 0.08783 0.20982 1.17439 0.81397 0.75526 0.55252 0.84602 0.89677 0.86491 0.19061 0.06026 0.18956 1.17439 0.81395 0.75269 0.56143 0.92274 0.81729 0.87015 0.06331 0.20880 0.19266 1.17440 0.81398 0.75423 0.56498 0.92788 0.80808 0.87137 0.05580 0.18694 0.21962 1.17442 0.81427 0.79237 0.22293 0.86553 0.86026 0.81674 0.01676 0.18206 0.19564 1.17441 0.81414 0.75533 0.52420 0.83743 0.89689 0.87361 0.20453 0.02260 0.11974 1.17441 0.81413 0.75394 0.53566 0.82883 0.90275 0.87632 0.13354 0.08848 0.14486 1.17444 0.81414 0.75720 0.54277 0.82275 0.91792 0.85556 0.14352 0.15178 0.05263 1.17441 0.81414 0.75506 0.52034 0.91769 0.81421 0.87450 0.02711 0.18509 0.14472 1.17441 0.81413 0.75435 0.53185 0.91930 0.81700 0.86958 0.02268 0.20452 0.12673 1.17443 0.81415 0.75594 0.54093 0.93908 0.80469 0.85455 0.14462 0.15528 0.05799 0.51468 0.22258 0.51324 0.22087 0.51634 0.23300 0.51180 0.21757 0.51512 0.25063 0.51550 0.25247 0.51528 0.25030 0.51584 0.25520 0.51566 0.25460 0.51569 0.25394 0.48809 0.17583 0.48590 0.16761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.285223 -0.091360 -0.081367 -0.007198 -0.081576 -0.588930 0.292597 -0.118493 0.315874 0.338246 0.004988 -0.367924 -0.344273 -0.377395 -0.377264 0.059015 -0.222888 -0.252919 -0.232699 -0.227252 -0.234562 -0.241655 0.262734 0.265898 0.250657 0.270638 0.234248 0.232033 0.234419 0.228958 0.229738 0.230361 0.336083 0.346490 0.00000 -2.56518430e-01 -2.41749417e+00 6.96881195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6520 -6.1447 1.7713 6.4280 -98.6888 -134.1019 -122.2415 -11.4399 9.4594 -1.7806 19.6553 -15.7578 -3.8974 -11.4399 9.4594 -1.7806 112.8794 -89.1188 20.4953 -42.0400 -37.4428 33.2556 -7.3689 -2.9648 25.2397 7.8386 -3946.5395 -2923.2911 -557.8709 -243.0681 12.0071 92.5360 241.9452 -154.7996 261.7336 -1425.3450 -995.8970 -558.0760 48.0102 45.2615 2.8346 0 -944.1171729 5.255E-9 4.071E-5 14.6132026,-11.7155705,-2.8976321,-8.5052812,7.0328392,-1.3238544 C01 [X(C16H12N6)] -0.2565184 -2.4174942 0.6968812 @ -0.000046687 0.000102723 -0.000047742 -0.000096244 0.000078037 -0.000031582 0.000064257 -0.000098774 0.000073671 0.000087660 -0.000005797 -0.000004328 -0.000001879 0.000090529 -0.000019304 0.000059167 -0.000028785 0.000112494 -0.000037677 -0.000041455 -0.000010585 -0.000034919 -0.000117282 0.000038949 0.000007533 0.000073409 0.000008602 0.000017717 0.000057234 -0.000012142 -0.000062369 0.000023275 0.000018244 -0.000006599 -0.000010146 0.000003750 0.000005234 -0.000012883 -0.000010379 -0.000027911 -0.000012066 0.000001168 -0.000026193 0.000000173 -0.000010668 0.000077649 -0.000171797 -0.000068667 0.000006716 0.000015356 0.000011477 -0.000010291 0.000003424 -0.000032635 0.000002086 0.000002418 0.000015267 0.000012951 0.000008039 -0.000010363 0.000007043 -0.000007338 0.000018970 0.000016265 0.000007760 -0.000005355 0.000001082 -0.000009478 0.000005565 0.000004923 -0.000000612 -0.000004257 0.000004304 0.000003516 -0.000013538 -0.000004956 -0.000008586 0.000011872 0.000005633 0.000007134 0.000007050 -0.000006070 0.000006334 -0.000003385 0.000002021 0.000014177 0.000002116 0.000004872 0.000012834 -0.000009237 0.000007481 -0.000005118 0.000010574 0.000013497 0.000001293 0.000000363 -0.000010054 0.000036418 -0.000031511 -0.000036241 -0.000013965 -0.000014453 276.21139999999986 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000283693 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.21139999999986 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8035.inp" -scrdir="/scratch/" chk=000283693-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 000283693 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000048 0.034159 0.010084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.540837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.3039089091 244 576 244 75 75 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.21139999999986 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.755546 0.000000 1.387616 4.122327 0.000000 2.455156 1.357545 3.611510 0.000000 2.280848 3.640095 2.360293 2.465775 0.000000 3.464730 5.770444 2.403062 4.778213 2.407184 0.000000 1.383029 2.485804 2.490104 2.890455 3.589035 4.787218 0.000000 2.354865 1.398110 3.698012 2.405531 4.065262 5.779558 1.429704 0.000000 2.481590 3.868728 2.985129 4.361280 4.744811 5.376872 1.483818 2.599793 0.000000 3.761189 2.411427 5.031885 3.692988 5.546024 7.217624 2.575660 1.490329 3.151605 0.000000 1.445466 2.329953 2.322496 1.366499 1.359310 3.468797 2.471504 2.724156 3.819202 4.199756 0.000000 3.640633 4.438518 4.206930 5.146285 5.834729 6.538569 2.507719 3.146443 1.422729 3.220470 4.832842 0.000000 3.063754 4.991294 2.997288 5.298088 5.151774 5.209802 2.537109 3.789249 1.421523 4.342077 4.498406 2.451734 0.000000 4.411823 3.646759 5.498533 4.832830 6.400552 7.791639 3.133619 2.544843 3.197405 1.421456 5.120851 3.241585 4.068761 0.000000 4.843216 2.837942 6.173139 4.178833 6.356968 8.241265 3.775346 2.510094 4.394551 1.420886 5.003488 4.174184 5.674446 2.448369 0.000000 2.147874 4.419360 1.395244 3.499618 1.379939 1.365917 3.510610 4.425263 4.296966 5.876765 2.151758 5.469559 4.382111 6.518418 6.880771 0.000000 4.839864 5.839703 5.143222 6.534235 7.025181 7.394529 3.805950 4.521757 2.457665 4.420973 6.126509 1.409070 2.827438 4.120305 5.310266 6.476088 0.000000 4.427259 6.267496 4.222335 6.655715 6.477316 6.264568 3.824839 4.985960 2.455404 5.284236 5.870918 2.823513 1.410431 4.783815 6.545736 5.599275 2.445673 0.000000 5.164457 6.630473 5.157432 7.190099 7.309261 7.283338 4.325103 5.289159 2.841523 5.323998 6.571566 2.448214 2.450817 4.812739 6.398261 6.539474 1.414918 1.414109 0.000000 5.815918 4.785889 6.898129 6.058525 7.777030 9.201509 4.519714 3.833451 4.436198 2.457610 6.476116 4.181897 5.231102 1.410634 2.823229 7.928221 4.778862 5.702439 5.506919 0.000000 6.149427 4.204794 7.446266 5.553000 7.742056 9.584943 4.985532 3.811303 5.361588 2.458407 6.384723 4.937201 6.555748 2.825214 1.410648 8.228659 5.832335 7.241090 6.931740 2.445028 0.000000 6.563671 5.017489 7.763875 6.367625 8.371997 10.018691 5.291885 4.333516 5.382998 2.844302 7.022355 4.942918 6.372873 2.450894 2.449653 8.693631 5.598667 6.878029 6.539097 1.414803 1.414600 0.000000 3.885295 4.052196 4.684603 4.887648 5.939949 6.957807 2.712189 2.899456 2.183077 2.806193 4.832755 1.094420 3.444368 3.165172 3.446235 5.801728 2.172197 3.917929 3.438555 3.996511 4.220072 4.458202 0.000000 2.866889 5.069657 2.538319 5.168300 4.683204 4.542383 2.761490 4.043480 2.181547 4.794500 4.219663 3.443538 1.092933 4.564190 6.177697 3.820813 3.920163 2.173512 3.439678 5.797344 7.135463 6.979076 4.349878 0.000000 4.091208 3.990692 4.987850 4.979606 6.164260 7.284910 2.893002 2.774501 2.729866 2.185877 4.995426 3.094210 3.274056 1.094725 3.443981 6.093280 3.852768 3.983356 4.240802 2.170379 3.919746 3.438683 3.382715 3.681542 0.000000 4.856508 2.541293 6.210066 3.757118 6.056949 8.091054 4.007961 2.692593 4.840560 2.169518 4.752305 4.663982 6.188737 3.433754 1.094045 6.738424 5.889599 7.150786 7.030373 3.916900 2.183747 3.445846 3.830201 6.639737 4.340977 0.000000 5.753648 6.474604 6.119473 7.252054 7.898559 8.338244 4.676756 5.204155 3.446739 4.911623 6.961178 2.170153 3.922529 4.635569 5.563770 7.412728 1.095164 3.440352 2.181664 5.046072 5.906075 5.668178 2.494866 5.015164 4.560081 6.129112 0.000000 5.131280 7.151574 4.705748 7.447741 7.019774 6.491190 4.705393 5.910864 3.444812 6.246179 6.560299 3.918818 2.171041 5.654610 7.549374 6.013757 3.439728 1.095309 2.179614 6.530190 8.222449 7.776739 5.013235 2.496944 4.753483 8.173808 4.348227 0.000000 6.236736 7.710762 6.143059 8.283242 8.346468 8.165524 5.420686 6.361381 3.937127 6.304948 7.650446 3.440807 3.443193 5.696978 7.320152 7.513619 2.181717 2.181366 1.095605 6.223497 7.732839 7.237098 4.342905 4.343915 5.133125 7.985032 2.515989 2.513606 0.000000 6.488720 5.736792 7.451017 6.956854 8.513734 9.766692 5.205890 4.713881 4.912492 3.447022 7.261482 4.676016 5.457928 2.172002 3.918763 8.550180 5.014033 5.730793 5.530109 1.095623 3.439577 2.180612 4.681977 6.009227 2.491561 5.012285 5.267550 6.434252 6.112826 0.000000 7.013782 4.861221 8.335824 6.162293 8.457315 10.401482 5.912988 4.681743 6.342565 3.447886 7.116548 5.836998 7.584550 3.920753 2.172808 9.040645 6.705287 8.259143 7.876507 3.439669 1.095560 2.180494 5.014483 8.177270 5.015249 2.514094 6.665321 9.260154 8.646092 4.347887 0.000000 7.651362 6.079347 8.834895 7.432338 9.463882 11.103489 6.367792 5.429207 6.373151 3.940070 8.114063 5.843638 7.300486 3.443460 3.443104 9.782954 6.338913 7.685556 7.252649 2.181915 2.182605 1.095771 5.366547 7.932247 4.341894 4.354002 6.284810 8.546153 7.843493 2.514406 2.515679 0.000000 3.903949 6.441545 2.616142 5.571868 3.320469 1.015581 5.105724 6.258679 5.424652 7.634621 4.219839 6.564213 5.029464 8.075750 8.738496 2.072796 7.248026 5.910210 6.969179 9.471280 10.041541 10.374491 7.109552 4.345587 7.474893 8.674344 8.201752 6.001708 7.763586 9.955782 10.903621 11.443231 0.000000 4.200787 6.214876 3.313549 5.077542 2.612063 1.015847 5.568929 6.421412 6.289865 7.890858 3.886838 7.437451 6.193956 8.550757 8.832488 2.058604 8.347308 7.275178 8.283984 9.959977 10.202973 10.716227 7.780859 5.511646 8.095718 8.590563 9.271891 7.499800 9.173538 10.565258 10.969843 11.807122 1.766488 0.000000 C16H12N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.21139999999986 AuxInfo=1/0/N:22,19,20,21,17,18,14,15,12,13,10,9,8,7,16,11,6,5,2,4,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:34NN2N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;s1;s2s7;s7;s8;s1s4s5;s9;s9;s10;s10;s3s5s6;s12;s13;s17s18;s14;s15;s20s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155869 0.2323214 0.1586346 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= 12246 NPrTT= 64044 LenC2= 10804 LenP2D= 35108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -943.799099746997 -943.399696858965 0.399402888032 -943.966617511577 -0.566920652612 -944.084436771895 -0.117819260317 -944.102686177670 -0.018249405775 -944.115914079204 -0.013227901534 -944.116952209789 -0.001038130585 -944.117133271977 -0.000181062189 -944.117172837890 -0.000039565912 -944.117176577285 -0.000003739396 -944.117168503309 0.000008073976 -944.117166491124 0.000002012185 -944.117169029251 -0.000002538126 -944.117169043904 -0.000000014653 -944.117169108072 -0.000000064168 -944.117169121033 -0.000000012961 -944.117169121269 -0.000000000236 -944.117169121352 -0.000000000083 -944.117169121384 -0.000000000033 -944.117169121 19 9.396511730341e+02 -5.474521140031e+03 1.951448888966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.05D+03 1.81D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.57D+02 3.30D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.22D+00 9.27D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.33D-03 2.37D-03. 87 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.73D-07 3.99D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.22D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.91D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.314 0.516 244.340 -14.467 -19.645 120.764 688.611 22.839 557.692 -53.288 -74.592 237.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3280.600S 2018-03-27T04:07:31.000+02:00 -14.12504 -14.04732 -14.04667 -14.04351 -14.03598 -14.00846 -10.01374 -10.00887 -9.99560 -9.96644 -9.94345 -9.92725 -9.92562 -9.92491 -9.92377 -9.92234 -9.92231 -9.91328 -9.91259 -9.91171 -9.91028 -9.90807 -1.02584 -0.94789 -0.89119 -0.84831 -0.80663 -0.79091 -0.78700 -0.75931 -0.70879 -0.69325 -0.68562 -0.67907 -0.63959 -0.62386 -0.59225 -0.56702 -0.55615 -0.55290 -0.54774 -0.52223 -0.51950 -0.48796 -0.47689 -0.46021 -0.45807 -0.44885 -0.43727 -0.42163 -0.41659 -0.40539 -0.39757 -0.38999 -0.38651 -0.37826 -0.36932 -0.35444 -0.33761 -0.33654 -0.32890 -0.31990 -0.31676 -0.30690 -0.30257 -0.29819 -0.27358 -0.25561 -0.24748 -0.24399 -0.23657 -0.23008 -0.21726 -0.20529 -0.19570 -0.11634 -0.08487 -0.05460 -0.04906 -0.03833 -0.02973 0.00937 0.04168 0.04360 0.07407 0.08087 0.08719 0.08945 0.09700 0.10851 0.11799 0.12477 0.12581 0.12881 0.13184 0.13873 0.13898 0.14345 0.15304 0.16003 0.17059 0.17747 0.18186 0.19422 0.20137 0.20700 0.21218 0.21803 0.22805 0.23297 0.23850 0.24849 0.25915 0.26191 0.26645 0.27112 0.27385 0.27659 0.28946 0.29903 0.30163 0.30887 0.31570 0.31947 0.32207 0.33332 0.34079 0.34505 0.34719 0.35333 0.35580 0.35929 0.36546 0.36881 0.37766 0.38067 0.38673 0.39057 0.39611 0.39903 0.40469 0.40772 0.41728 0.42190 0.42549 0.43376 0.43988 0.44519 0.44754 0.45806 0.46050 0.46461 0.47548 0.47883 0.49064 0.49312 0.50538 0.53328 0.53765 0.54533 0.55160 0.56839 0.57546 0.58970 0.59742 0.60139 0.60963 0.61450 0.62003 0.62687 0.63505 0.64597 0.65860 0.65898 0.67042 0.68701 0.69592 0.71116 0.71532 0.72367 0.73347 0.75253 0.78227 0.80733 0.82884 0.83049 0.85693 0.87503 0.89692 0.90322 0.91039 0.91460 0.92825 0.93578 0.94624 0.96390 0.97464 0.98870 0.99914 1.01579 1.03408 1.06541 1.09443 1.10436 1.10622 1.12408 1.16225 1.18076 1.19199 1.20952 1.24802 1.26669 1.28742 1.33072 1.35862 1.37849 1.40396 1.41480 1.44578 1.48740 1.49672 1.55072 22.26112 22.39490 22.40934 22.45080 22.48565 22.53954 22.55263 22.56859 22.59233 22.63515 22.66363 22.67062 22.68300 22.71139 22.76177 22.77463 31.39708 31.44274 31.45992 31.49503 31.51866 31.56021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.285166 -0.091364 -0.081416 -0.007215 -0.081675 -0.588919 0.292372 -0.118410 0.315686 0.338159 0.005025 -0.367722 -0.344291 -0.377340 -0.377287 0.059090 -0.222861 -0.252853 -0.232704 -0.227228 -0.234619 -0.241613 0.262757 0.265937 0.250718 0.270629 0.234246 0.232019 0.234426 0.228948 0.229759 0.230329 0.336085 0.346497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N N N C C C C C C C C C C C C C C C C -0.285166 -0.091364 -0.081416 -0.007215 -0.081675 0.093663 0.292372 -0.118410 0.315686 0.338159 0.005025 -0.104965 -0.078354 -0.126622 -0.106659 0.059090 0.011385 -0.020834 0.001723 0.001720 -0.004860 -0.011284 0.00000 2.25244764e-02 2.52372972e+00 -1.66052099e-01 3.39314311e+02 5.15733335e-01 2.44339705e+02 -1.44667828e+01 -1.96446776e+01 1.20763758e+02 -6.0904 0.0004 0.0005 0.0006 4.2341 4.6473 36.4049 47.5521 57.6270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3981 47.5312 57.6169 70.0243 85.2133 108.0219 157.2333 191.0157 218.9131 220.7578 258.2412 266.9329 315.4703 351.8332 382.5331 398.7017 405.9238 430.5883 443.8466 458.4806 467.3826 507.3591 557.0631 560.7953 579.4195 612.7716 616.8323 636.3437 651.3827 670.0509 695.3431 700.1032 707.4271 725.4922 749.7725 756.2941 769.3536 778.4823 846.9660 851.9874 866.1704 921.5614 925.9506 928.0094 975.1856 977.1900 978.8949 989.4065 990.0157 997.1825 998.7330 1003.1428 1026.4657 1028.3870 1047.8374 1077.6151 1084.4408 1100.2875 1138.3619 1173.6956 1176.3683 1191.8900 1198.9521 1202.3152 1218.3974 1303.8917 1321.5916 1325.2799 1327.5030 1374.4398 1377.4291 1413.8551 1428.2115 1444.3443 1446.7926 1488.3960 1493.3612 1509.5028 1553.1738 1582.9901 1584.1357 1608.7564 1611.0760 1633.9741 3127.2636 3131.1963 3137.7695 3142.3642 3150.8797 3155.1356 3161.9157 3167.3468 3172.3470 3179.1854 3572.2884 3723.3582 5.8567 4.2219 4.5540 4.4535 5.7176 5.1434 5.7974 7.4333 5.0550 5.4639 5.5942 5.1435 5.2936 6.1304 6.7233 2.8006 2.8379 4.4168 1.2358 1.2232 3.4798 3.8606 7.3128 9.1417 5.5141 6.4307 6.4253 8.5550 6.8444 7.4279 1.8059 1.7883 8.8808 6.6391 5.1558 6.4403 2.1419 2.5035 1.2614 1.2572 6.5676 4.2311 1.5258 1.5657 1.5968 3.0349 1.7409 6.0506 5.5142 1.3282 1.3335 2.5144 2.5149 2.3781 4.0718 2.7753 1.6647 2.2082 6.1197 1.0535 1.0544 1.1336 1.1939 5.9439 5.3834 3.3296 1.6107 1.5714 3.2311 6.0183 6.5779 3.7924 2.9170 2.7725 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