Gaussian 09 GINC-KIMIK2035 CBGUSER 000292687 EM64L-G09RevD.01 9-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 226.16599999999988 0 1 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12222.inp" -scrdir="/scratch/" chk=000292687.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 000292687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 12 18 6 4 6 7 10 11 6 8 9 19 20 21 13 22 14 23 15 24 16 25 13 14 26 27 17 28 17 29 30 31 32 33 1.3729 1.4492 1.2173 1.4426 1.4132 1.4851 1.4081 1.4087 1.4957 1.3983 1.4072 1.1026 1.1038 1.1042 1.3976 1.0917 1.3877 1.0921 1.3948 1.0933 1.3965 1.0864 1.4016 1.4133 1.0845 1.0881 1.399 1.09 1.3975 1.0893 1.087 1.0984 1.0939 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 6 3 3 10 6 6 8 2 2 3 3 3 3 19 19 20 5 5 13 5 5 14 4 4 15 4 4 16 1 1 13 8 8 12 9 9 12 10 10 17 11 11 17 15 15 16 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 6 7 7 10 11 11 8 9 9 3 5 5 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 16 25 25 13 14 14 12 26 26 12 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 118.1038 122.4721 117.0602 120.4242 120.284 119.7269 119.9875 120.1668 119.2457 120.4842 120.9988 122.7807 116.2201 111.2375 110.6462 110.9054 108.7362 108.2572 106.9168 120.4099 119.9714 119.6182 120.1221 119.7587 120.1186 119.5699 120.3097 120.1053 119.5309 121.0027 119.4593 125.5694 112.5526 121.8775 118.4121 119.9451 121.6401 118.6852 121.8506 119.4602 120.6545 119.4289 119.9166 120.6361 119.4773 119.8858 119.6148 120.1601 120.2242 101.6725 110.3272 110.3355 110.9397 111.0192 112.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 11 11 3 3 10 10 8 8 9 9 6 6 9 9 6 6 8 8 5 5 22 22 5 5 23 23 4 4 24 24 4 4 25 25 1 1 14 14 1 1 13 13 10 10 28 28 11 11 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 18 18 18 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 13 14 31 32 33 10 11 10 11 2 5 2 5 19 20 21 19 20 21 15 24 15 24 16 25 16 25 2 3 2 3 13 22 13 22 14 23 14 23 12 26 12 26 12 27 12 27 17 28 17 28 17 29 17 29 8 26 8 26 9 27 9 27 16 30 16 30 15 30 15 30 1.9353 -178.3333 179.1762 61.4207 -62.9733 -35.1504 145.3168 147.2429 -32.2898 5.7651 -174.4643 -176.7067 3.064 90.4812 -30.4962 -148.9723 -87.1773 151.8453 33.3693 -178.9968 2.4142 0.5347 -178.0542 178.68 -2.2939 -0.8542 178.172 -100.2444 79.9894 76.0777 -103.6885 177.2101 -2.5273 0.934 -178.8034 -177.4889 2.2381 -1.1788 178.5482 -0.3259 -179.742 179.4125 -0.0036 0.8032 -179.9268 -178.9228 0.3471 0.2024 -179.7857 178.7943 -1.1938 0.4423 -179.8995 -178.5991 1.0591 179.67 -0.9243 -0.0379 179.3679 -179.9462 0.766 -0.2035 -179.4913 -0.6151 179.7317 179.3729 -0.2803 0.2888 179.9418 -179.368 0.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 198 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= 9591 NPrTT= 49251 LenC2= 8299 LenP2D= 27139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00516 0.00817 0.01041 0.01175 0.01598 0.01832 0.01977 0.01993 0.02027 0.02038 0.02053 0.02075 0.02093 0.02098 0.02104 0.02106 0.02113 0.02125 0.02131 0.02151 0.02159 0.02221 0.02361 0.02469 0.04266 0.07098 0.07354 0.09886 0.10607 0.15124 0.15186 0.15798 0.15991 0.16000 0.16000 0.16002 0.16005 0.16012 0.16019 0.16038 0.16060 0.16120 0.16140 0.16648 0.21046 0.21991 0.22046 0.22344 0.22609 0.23075 0.23890 0.24355 0.24733 0.25361 0.26117 0.27063 0.31851 0.33021 0.33238 0.33391 0.33505 0.33876 0.34134 0.34388 0.34406 0.34494 0.34611 0.34769 0.34830 0.34928 0.35077 0.35191 0.35364 0.35492 0.38958 0.40041 0.40772 0.41352 0.41547 0.42411 0.44208 0.44814 0.45164 0.45375 0.45947 0.46352 0.46573 0.49136 0.50600 0.55571 0.81611 0.89883 RFO step: Lambda=-1.30663025D-07. 1 2 0.00157444 0.00000099 0.00000061 0.00000041 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 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 2.64398 2.77086 2.40280 2.72724 2.67899 2.80310 2.69646 2.69560 2.84567 2.67784 2.68789 2.09043 2.08812 2.07357 2.66725 2.07080 2.65007 2.06847 2.66489 2.05834 2.66591 2.06483 2.67990 2.68324 2.06680 2.06722 2.67011 2.07122 2.66722 2.07115 2.06958 2.07785 2.09209 2.09236 2.05595 2.15740 2.03594 2.08466 2.14786 2.07333 2.06178 2.14774 2.05858 2.06894 2.14870 2.07525 2.05887 1.96295 1.90827 1.91258 1.89537 1.89256 1.89070 2.11573 2.09173 2.07521 2.11105 2.06988 2.10214 2.09754 2.08345 2.10208 2.11040 2.11112 2.06152 2.17516 2.01188 2.09611 2.08248 2.08520 2.11545 2.09146 2.12152 2.07013 2.11963 2.06953 2.09398 2.10707 2.07794 2.09816 2.06992 2.10771 2.10555 1.83367 1.94184 1.94200 1.91499 1.91505 1.91474 0.00774 -3.12429 -3.13930 1.07282 -1.06808 -0.10653 3.01266 2.92501 -0.23899 0.32296 -2.78900 -2.70568 0.46555 1.25824 -0.84873 -2.91855 -1.98858 2.18764 0.11781 3.11169 -0.04595 -0.00764 3.11791 -3.11777 0.00510 0.00253 3.12540 -2.37096 0.74227 0.63351 -2.53644 3.02293 -0.08381 0.01923 -3.08751 -3.04804 0.07695 -0.03724 3.08776 0.00894 -3.12079 3.11600 -0.01373 0.02673 -3.12866 -3.09796 0.02983 0.00896 3.14009 -3.11641 0.01472 0.00149 3.13844 -3.12190 0.01505 3.13168 -0.02200 -0.01992 3.10960 3.13479 0.00660 0.00230 -3.12589 -0.00481 3.13396 -3.13580 0.00297 -0.00042 -3.13920 -3.13731 0.00709 -0.00002 0.00000 0.00001 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00006 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00010 0.00006 0.00005 -0.00011 0.00007 0.00004 0.00007 -0.00006 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00016 -0.00018 0.00007 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00006 -0.00002 0.00007 -0.00003 0.00007 0.00000 0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00014 0.00006 -0.00015 0.00012 -0.00002 -0.00004 0.00006 0.00014 -0.00012 -0.00001 -0.00007 -0.00009 0.00016 0.00010 -0.00001 0.00002 -0.00004 0.00007 -0.00015 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00006 -0.00006 0.00007 0.00000 0.00007 -0.00007 -0.00001 -0.00013 -0.00146 -0.00159 -0.00120 -0.00134 -0.00070 -0.00085 -0.00095 -0.00110 0.00052 0.00051 0.00068 0.00076 0.00075 0.00092 0.00020 0.00055 0.00033 0.00069 -0.00012 -0.00013 -0.00025 -0.00026 0.00040 0.00054 0.00045 0.00060 0.00015 0.00008 0.00011 0.00003 -0.00022 -0.00008 -0.00016 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00011 0.00015 -0.00002 0.00001 -0.00015 -0.00013 -0.00051 -0.00049 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00005 -0.00003 -0.00002 -0.00009 -0.00012 -0.00002 -0.00006 -0.00012 0.00002 -0.00014 0.00000 0.00020 0.00006 0.00018 0.00005 -0.00004 -0.00003 0.00005 0.00006 -0.00003 -0.00005 0.00002 -0.00007 0.00019 -0.00008 0.00012 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00005 0.00002 0.00004 0.00004 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 -0.00014 -0.00003 0.00016 -0.00017 0.00008 0.00009 0.00024 -0.00025 0.00001 0.00007 -0.00002 -0.00004 -0.00018 0.00000 0.00002 0.00011 0.00014 -0.00008 -0.00005 0.00003 0.00002 0.00004 -0.00011 0.00007 0.00000 0.00000 -0.00001 -0.00010 0.00017 -0.00007 -0.00003 0.00006 -0.00003 0.00007 0.00002 -0.00009 -0.00004 0.00007 -0.00003 -0.00004 0.00000 0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00014 0.00007 0.00009 0.00005 0.00165 0.00120 0.00159 0.00114 -0.00024 -0.00038 -0.00017 -0.00030 -0.00149 -0.00151 -0.00141 -0.00156 -0.00158 -0.00149 -0.00029 -0.00074 0.00015 -0.00030 0.00029 0.00014 -0.00014 -0.00029 -0.00042 -0.00029 -0.00040 -0.00027 0.00009 0.00009 0.00010 0.00009 -0.00012 -0.00015 -0.00008 -0.00012 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00002 -0.00006 -0.00003 0.00039 0.00042 0.00004 -0.00004 0.00018 0.00009 0.00006 0.00010 -0.00012 -0.00008 -0.00003 -0.00005 0.00013 0.00011 -0.00005 -0.00006 -0.00008 -0.00009 0.00006 0.00007 0.00014 0.00016 -0.00006 -0.00003 0.00001 0.00022 -0.00021 0.00002 -0.00002 -0.00009 0.00019 -0.00007 0.00012 -0.00003 -0.00001 0.00002 0.00006 0.00001 0.00002 0.00000 0.00001 0.00001 0.00007 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00015 -0.00008 -0.00019 0.00029 -0.00019 0.00004 0.00014 0.00038 -0.00037 -0.00001 0.00000 -0.00011 0.00012 -0.00008 -0.00001 0.00004 0.00007 0.00020 -0.00023 -0.00004 0.00000 0.00004 0.00006 -0.00013 0.00007 -0.00002 -0.00002 0.00003 -0.00012 0.00019 -0.00007 -0.00004 0.00002 0.00002 0.00005 0.00007 -0.00011 -0.00009 0.00009 0.00000 -0.00007 0.00003 0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00009 -0.00007 0.00009 -0.00003 0.00021 0.00000 0.00008 -0.00008 0.00020 -0.00039 0.00039 -0.00019 -0.00095 -0.00123 -0.00111 -0.00140 -0.00097 -0.00099 -0.00073 -0.00081 -0.00083 -0.00057 -0.00010 -0.00019 0.00048 0.00039 0.00017 0.00001 -0.00039 -0.00055 -0.00002 0.00025 0.00005 0.00032 0.00024 0.00017 0.00020 0.00013 -0.00033 -0.00024 -0.00024 -0.00014 -0.00002 -0.00005 0.00006 0.00002 0.00008 0.00013 -0.00002 0.00004 -0.00021 -0.00016 -0.00012 -0.00007 0.00002 -0.00004 0.00017 0.00010 0.00011 0.00015 -0.00014 -0.00011 -0.00012 -0.00017 0.00011 0.00006 -0.00017 -0.00004 -0.00022 -0.00009 0.00026 0.00013 0.00033 0.00020 2.64392 2.77083 2.40281 2.72746 2.67878 2.80312 2.69644 2.69551 2.84585 2.67776 2.68801 2.09039 2.08811 2.07359 2.66731 2.07081 2.65010 2.06847 2.66490 2.05835 2.66598 2.06484 2.67991 2.68329 2.06679 2.06721 2.67015 2.07122 2.66724 2.07117 2.06959 2.07787 2.09209 2.09236 2.05610 2.15732 2.03575 2.08495 2.14767 2.07337 2.06193 2.14813 2.05821 2.06893 2.14870 2.07514 2.05899 1.96286 1.90826 1.91262 1.89544 1.89276 1.89047 2.11569 2.09173 2.07525 2.11110 2.06975 2.10222 2.09752 2.08343 2.10212 2.11028 2.11132 2.06145 2.17511 2.01190 2.09613 2.08253 2.08526 2.11533 2.09137 2.12161 2.07012 2.11956 2.06957 2.09401 2.10711 2.07791 2.09816 2.06995 2.10769 2.10554 1.83368 1.94189 1.94202 1.91490 1.91498 1.91483 0.00771 -3.12408 -3.13930 1.07289 -1.06816 -0.10634 3.01227 2.92540 -0.23918 0.32201 -2.79023 -2.70680 0.46415 1.25728 -0.84972 -2.91929 -1.98938 2.18680 0.11724 3.11159 -0.04614 -0.00715 3.11830 -3.11761 0.00511 0.00213 3.12485 -2.37098 0.74253 0.63355 -2.53612 3.02318 -0.08364 0.01944 -3.08738 -3.04838 0.07672 -0.03748 3.08762 0.00892 -3.12084 3.11606 -0.01370 0.02681 -3.12853 -3.09798 0.02987 0.00875 3.13993 -3.11653 0.01465 0.00151 3.13839 -3.12173 0.01515 3.13178 -0.02185 -0.02006 3.10949 3.13467 0.00643 0.00241 -3.12584 -0.00498 3.13392 -3.13602 0.00288 -0.00016 -3.13906 -3.13699 0.00730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000022 0.006464 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 12 18 6 4 6 7 10 11 6 8 9 19 20 21 13 22 14 23 15 24 16 25 13 14 26 27 17 28 17 29 30 31 32 33 1.3991 1.4663 1.2715 1.4432 1.4177 1.4833 1.4269 1.4265 1.5059 1.417 1.4224 1.1062 1.105 1.0973 1.4114 1.0958 1.4024 1.0946 1.4102 1.0892 1.4107 1.0927 1.4181 1.4199 1.0937 1.0939 1.413 1.096 1.4114 1.096 1.0952 1.0996 1.1071 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 6 3 3 10 6 6 8 2 2 3 3 3 3 19 19 20 5 5 13 5 5 14 4 4 15 4 4 16 1 1 13 8 8 12 9 9 12 10 10 17 11 11 17 15 15 16 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 18 6 7 7 10 11 11 8 9 9 3 5 5 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 16 25 25 13 14 14 12 26 26 12 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 117.7972 123.6101 116.6509 119.4424 123.0633 118.7933 118.1314 123.0565 117.9478 118.5414 123.1112 118.9028 117.9647 112.4685 109.3359 109.583 108.5967 108.4355 108.3294 121.2225 119.8471 118.901 120.954 118.5952 120.4439 120.1802 119.3728 120.4406 120.9169 120.9584 118.1163 124.6274 115.2723 120.098 119.3174 119.4729 121.2061 119.8318 121.5541 118.6095 121.4456 118.5755 119.9762 120.7264 119.0573 120.2157 118.5977 120.763 120.6392 105.0618 111.2595 111.2686 109.7209 109.7243 109.7067 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 11 11 3 3 10 10 8 8 9 9 6 6 9 9 6 6 8 8 5 5 22 22 5 5 23 23 4 4 24 24 4 4 25 25 1 1 14 14 1 1 13 13 10 10 28 28 11 11 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 12 12 18 18 18 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 13 14 31 32 33 10 11 10 11 2 5 2 5 19 20 21 19 20 21 15 24 15 24 16 25 16 25 2 3 2 3 13 22 13 22 14 23 14 23 12 26 12 26 12 27 12 27 17 28 17 28 17 29 17 29 8 26 8 26 9 27 9 27 16 30 16 30 15 30 15 0.4432 -179.0086 -179.8689 61.4679 -61.1968 -6.1039 172.6125 167.5907 -13.6929 18.504 -159.7978 -155.0241 26.6741 72.092 -48.6286 -167.2208 -113.937 125.3424 6.7503 178.2869 -2.6327 -0.4375 178.6429 -178.6353 0.292 0.1449 179.0722 -135.846 42.5292 36.2973 -145.3275 173.2013 -4.8019 1.102 -176.9011 -174.64 4.4092 -2.1338 176.9154 0.512 -178.8081 178.5337 -0.7865 1.5316 -179.2592 -177.5 1.7091 0.5132 179.9138 -178.5573 0.8433 0.0852 179.8192 -178.8719 0.8621 179.4318 -1.2602 -1.1412 178.1668 179.6104 0.378 0.1318 -179.1006 -0.2759 179.5627 -179.6682 0.1703 -0.0239 -179.8627 -179.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340390 0.000000 6.425006 2.291473 0.000000 7.856989 2.822246 1.442571 0.000000 4.139177 2.385479 2.470229 3.827076 0.000000 5.632829 1.217292 1.413191 2.503428 1.495710 0.000000 6.077580 3.632216 1.485105 2.497155 2.827612 2.515598 0.000000 3.703069 3.333771 3.240968 4.550805 1.398296 2.508857 3.300599 0.000000 3.601024 3.166841 3.425511 4.755650 1.407212 2.504794 3.614422 2.435550 0.000000 8.584930 2.762381 2.472313 1.408072 4.470695 3.000890 3.732465 5.391315 5.215931 0.000000 8.703683 4.123319 2.465951 1.408728 4.865572 3.704830 2.905885 5.324303 5.888262 2.439266 0.000000 1.372897 5.005765 5.084035 6.507274 2.772399 4.267124 4.851450 2.404527 2.409507 7.230503 7.385140 0.000000 2.467375 4.576836 4.527659 5.891537 2.426279 3.795123 4.330895 1.397574 2.819680 6.738661 6.626830 1.401596 0.000000 2.317435 4.446862 4.652038 6.042014 2.421958 3.782497 4.566163 2.813082 1.387684 6.587279 7.081813 1.413273 2.460486 0.000000 9.970683 4.033488 3.744311 2.422122 5.848027 4.369433 4.863573 6.700125 6.608271 1.394838 2.800531 8.612499 8.068669 7.981364 0.000000 10.074133 5.057887 3.741472 2.423631 6.154582 4.877608 4.268397 6.649836 7.147335 2.800877 1.396484 8.743611 7.979193 8.391815 2.417161 0.000000 10.651156 5.030460 4.245521 2.803094 6.575238 5.153070 5.086177 7.251517 7.462392 2.427505 2.427383 9.294320 8.623590 8.792822 1.399035 1.397505 0.000000 1.449217 7.258927 7.274378 8.683913 5.067922 6.539404 6.852293 4.269227 4.824994 9.514598 9.395900 2.420658 2.874489 3.663454 10.873057 10.772780 11.452238 0.000000 6.059590 4.139594 2.146530 3.030551 3.149053 3.029620 1.102609 3.137907 4.141032 4.384100 3.096201 4.878782 4.104312 4.911946 5.428699 4.465006 5.469839 6.613890 0.000000 6.978732 4.388148 2.140093 2.614250 3.853742 3.388118 1.103828 4.399019 4.475674 3.808255 2.704350 5.810340 5.377166 5.429648 4.739300 3.914805 4.788390 7.779084 1.793340 0.000000 5.227877 3.861923 2.143627 3.378407 2.476515 2.679963 1.104218 3.044665 2.900078 4.435895 3.971539 4.076192 3.820910 3.694575 5.664743 5.312262 6.036050 6.109283 1.788267 1.773999 0.000000 4.611564 3.452586 3.224623 4.332475 2.161511 2.718023 3.360032 1.091670 3.423536 5.258768 4.908645 3.397190 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9.259513 9.476632 0.000000 10.963242 6.357233 4.635521 3.452695 7.086325 5.929697 4.817255 7.241529 8.346786 3.920385 2.166408 9.625156 8.573471 9.521308 3.428118 1.096008 2.179540 11.386918 4.641950 4.466366 5.908682 6.484894 8.503959 5.009454 2.458031 8.891721 10.489194 4.341961 0.000000 11.842847 6.250901 5.402107 3.959989 7.720655 6.325744 6.181239 8.161420 8.826607 3.454714 3.447027 10.457679 9.556335 10.126984 2.186059 2.183367 1.095175 12.437038 6.271655 5.970238 7.218102 7.550471 8.757022 4.351848 4.328314 10.023063 11.005471 2.520771 2.521154 0.000000 2.048636 8.309556 8.369281 9.722105 6.123958 7.620101 8.051865 5.366667 5.711689 10.479926 10.493907 3.327020 3.962860 4.429323 11.814611 11.831138 12.453897 1.099553 8.008851 8.952660 7.187619 6.048357 6.600885 10.134239 10.174439 3.684888 4.483017 12.454349 12.475900 13.513494 0.000000 2.133729 7.327347 7.308963 8.558790 5.205549 6.617607 7.126008 4.235440 5.122091 9.278498 9.304082 2.779883 2.884291 4.093848 10.547797 10.575216 11.158912 1.107087 6.957332 8.130538 6.431577 4.749834 6.119044 8.982235 9.037774 2.387785 4.512697 11.179031 11.218060 12.185278 1.804491 0.000000 2.133950 7.546713 7.153845 8.497248 5.198622 6.649110 6.631759 4.223182 5.131763 9.420569 9.107800 2.778181 2.875040 4.102649 10.723091 10.455966 11.211380 1.107227 6.471402 7.505760 5.800133 4.744730 6.144399 9.235072 8.673814 2.386153 4.530294 11.470003 11.013823 12.267987 1.804644 1.810604 0.000000 1.3591843 0.1664981 0.1554636 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= 202 202 202 202 202 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 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= 9591 NPrTT= 49251 LenC2= 8277 LenP2D= 27020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.431034663705 -784.379677030149 0.051357633556 -784.619985796509 -0.240308766360 -784.651191691527 -0.031205895018 -784.739950780417 -0.088759088889 -784.744557574729 -0.004606794312 -784.745076573443 -0.000518998714 -784.745231259798 -0.000154686355 -784.745238223168 -0.000006963370 -784.745283882063 -0.000045658895 -784.745283380861 0.000000501202 -784.745284215089 -0.000000834228 -784.745284242756 -0.000000027667 -784.745284278039 -0.000000035284 -784.745284281552 -0.000000003513 -784.745284281594 -0.000000000042 -784.745284281650 -0.000000000055 -784.745284282 17 7.816318466848e+02 -4.245675117378e+03 1.470750813535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.59926120e-01 1.65970840e+00 -1.35628573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012396720 -0.001065950 -0.004952399 -0.016865701 -0.065733537 0.028534069 0.002137259 0.011495076 -0.006838364 0.015856854 -0.002067891 -0.000024624 -0.008661731 -0.000229640 -0.000085893 0.006350191 0.053741128 -0.024285209 0.001822554 0.000469049 -0.001411989 -0.005318098 0.003375182 0.004213631 -0.005562923 -0.005834835 -0.005040201 0.005346145 -0.011089307 -0.002335607 0.003671671 0.002272435 -0.000852097 -0.000522304 -0.006335329 -0.010475935 0.004182705 0.001947530 0.003523751 0.000259584 0.000151908 0.000850631 -0.005308647 -0.007638376 -0.000522710 -0.005826287 0.009016581 0.001462646 -0.010311589 -0.001104557 0.001234319 0.008047515 -0.005554498 -0.010083777 0.001180269 0.003416846 0.000323948 -0.001899365 -0.002015635 0.001961825 -0.001171848 -0.001124485 0.003285940 -0.001818897 0.001276320 0.001921994 -0.001303855 -0.001361079 -0.001359402 -0.001374188 0.003000470 -0.000376318 0.003370464 0.004531237 0.000199675 0.003294658 0.003380271 0.004175596 0.003154261 -0.000569788 -0.001804378 -0.001660478 -0.003515852 -0.000636146 -0.002297034 0.003841599 0.000855425 -0.005813594 -0.000096267 0.000632971 0.003884312 0.004628907 0.005625748 0.001086946 0.000045219 0.008891406 -0.000325569 0.008747267 0.003391472 0.065733537 0.010594319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.758473785223 -784.758498283095 -0.000024497871 -784.758498064531 0.000000218563 -784.758498401924 -0.000000337393 -784.758498436999 -0.000000035075 -784.758498447667 -0.000000010668 -784.758498448461 -0.000000000794 -784.758498448461 0.000000000000 -784.758498448446 0.000000000015 -784.758498448 9 7.808340127557e+02 -4.218537949600e+03 1.457594053948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804195 -18.736765 -14.047923 -10.004562 -9.977363 -9.960247 -9.949695 -9.936615 -9.922722 -9.920693 -9.918662 -9.915148 -9.911620 -9.903995 -9.903674 -9.899430 -9.898115 -9.891404 -0.980096 -0.949158 -0.865715 -0.787857 -0.765970 -0.706302 -0.689815 -0.677237 -0.672880 -0.651108 -0.639529 -0.581562 -0.565914 -0.546888 -0.536005 -0.505581 -0.489791 -0.461569 -0.460898 -0.441810 -0.427240 -0.422724 -0.416671 -0.405455 -0.398969 -0.392661 -0.388638 -0.381395 -0.374112 -0.364804 -0.353859 -0.351786 -0.344688 -0.334147 -0.323010 -0.317000 -0.313184 -0.296857 -0.289141 -0.284162 -0.256698 -0.238882 -0.220938 -0.211083 -0.195840 -0.189815 -0.070881 -0.047526 -0.032006 -0.027694 0.005974 0.034293 0.068703 0.075194 0.082065 0.093737 0.101686 0.102497 0.111567 0.124509 0.135741 0.139686 0.145908 0.146163 0.148579 0.159031 0.163498 0.166425 0.169310 0.173175 0.178488 0.189251 0.200335 0.207887 0.218239 0.221835 0.226732 0.238719 0.250527 0.261391 0.266001 0.272375 0.281333 0.286178 0.289117 0.294579 0.299263 0.304077 0.309059 0.323278 0.330914 0.334899 0.344844 0.353723 0.356021 0.362275 0.363743 0.367491 0.373739 0.381258 0.388754 0.392245 0.396026 0.403791 0.410024 0.415887 0.419651 0.422060 0.429039 0.434426 0.440029 0.448500 0.458198 0.471778 0.477223 0.490789 0.497388 0.509565 0.531322 0.537610 0.547552 0.577376 0.605545 0.618092 0.621555 0.624218 0.637353 0.642340 0.666124 0.670374 0.670885 0.695739 0.719915 0.730050 0.742879 0.778527 0.781147 0.824927 0.850178 0.858694 0.871997 0.910815 0.913125 0.931869 0.942343 0.958969 0.968428 0.975843 0.987516 1.004623 1.014327 1.037701 1.043960 1.049588 1.059651 1.077457 1.088386 1.094864 1.120171 1.128621 1.157506 1.165076 1.177003 1.219142 1.266648 1.281909 1.326434 1.360118 1.374319 1.466982 1.491987 1.540829 1.719703 1.777241 22.268053 22.327728 22.496241 22.503302 22.547732 22.562635 22.565852 22.567774 22.574715 22.640529 22.649334 22.690954 22.709214 22.774378 22.781109 31.532862 41.546396 41.566355 29.116393 29.117021 22.046424 15.956951 15.957149 15.958290 15.957521 15.956935 15.954294 15.953777 15.954478 15.954639 15.954340 15.954965 15.955305 15.955609 15.956023 15.954252 2.542849 2.435255 2.065044 1.547793 1.529638 1.681831 1.624769 1.626578 1.603601 1.649267 1.630324 1.689173 1.462908 1.537139 1.549546 1.338636 1.415469 1.422115 1.483282 1.380754 1.398276 1.170503 1.133568 1.255023 1.329963 1.315863 1.354157 1.283159 1.427766 1.249913 1.618945 1.388584 1.392465 1.479333 1.366963 1.396884 1.512584 1.400128 2.016468 1.565243 1.505780 1.160880 1.137081 1.988799 2.163718 1.574628 1.838530 1.405407 1.378329 1.567050 1.943490 1.902157 1.500863 1.283727 1.194770 1.705798 1.197868 1.357245 1.692382 1.353108 1.296499 1.329485 1.475728 1.228143 1.365465 1.193556 1.528261 1.545896 1.701463 1.697735 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0.14571 -0.04545 0.06254 -0.24730 -0.15781 0.09541 0.00233 0.10287 0.39089 -0.00086 -0.00001 -0.06016 -0.17073 0.00463 -0.00196 -0.00329 -0.01549 -0.00369 -0.00255 -0.00516 -0.00115 -0.02104 0.01279 0.00484 0.00077 0.04677 -0.00979 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13233 0.85935 0.94618 0.90083 1.02833 1.20893 1.19133 0.23882 0.38456 0.36925 1.13252 0.85918 0.97125 0.87421 1.30537 1.05513 1.01619 0.42583 0.24054 0.38182 1.15919 0.83104 0.81678 0.74050 0.96757 0.95814 1.14745 0.11707 0.06046 0.41946 1.17441 0.81409 0.76426 0.32379 0.80199 0.95309 0.80661 -0.09182 -0.15741 0.19506 1.17432 0.81394 0.74842 0.46304 0.88977 0.86488 0.86169 -0.05769 0.04280 -0.02764 1.17453 0.81396 0.78623 0.29177 0.89909 0.83710 0.74808 0.08930 0.05864 0.19429 1.17424 0.81434 0.73312 0.72961 0.95997 0.79446 0.93645 0.24296 0.09869 0.20536 1.17439 0.81395 0.75101 0.56512 0.92527 0.83299 0.84991 0.06780 0.17417 0.15058 1.17441 0.81401 0.75531 0.55823 0.91990 0.83885 0.84431 0.04174 0.18478 0.21131 1.17436 0.81406 0.75334 0.55165 0.91886 0.93518 0.76820 0.03798 0.15229 0.22446 1.17434 0.81409 0.74805 0.54303 0.91391 0.92003 0.79580 0.04042 0.16440 0.26016 1.17449 0.81402 0.77902 0.31712 0.76274 0.87539 0.88331 -0.02451 0.05360 0.03383 1.17431 0.81412 0.74505 0.53017 0.91213 0.85892 0.86934 0.03472 0.22341 0.20858 1.17434 0.81410 0.74913 0.55278 0.93413 0.84582 0.84946 0.08951 0.17821 0.16571 1.17442 0.81410 0.75507 0.53756 0.91010 0.93479 0.75798 0.01812 0.09621 0.23343 1.17441 0.81412 0.75397 0.53360 0.90806 0.93249 0.76512 0.04974 0.07427 0.23378 1.17440 0.81418 0.75395 0.52798 0.92687 0.90874 0.77365 0.15320 -0.02650 0.24458 1.17435 0.81432 0.74862 0.68864 0.92615 0.86281 0.84629 0.20628 0.13824 0.13165 0.51259 0.26281 0.51085 0.23383 0.51115 0.21956 0.51600 0.24371 0.51170 0.22104 0.50522 0.17985 0.51973 0.23636 0.51535 0.24116 0.51089 0.23390 0.51603 0.25885 0.51664 0.26148 0.51597 0.25638 0.51264 0.23837 0.51142 0.26392 0.51169 0.26610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259927 -0.262037 -0.217675 0.415926 0.226464 0.107009 -0.689205 -0.305201 -0.342857 -0.330393 -0.374237 0.330970 -0.370748 -0.353183 -0.231785 -0.239562 -0.251047 -0.537336 0.224600 0.255314 0.269286 0.240294 0.267260 0.314935 0.243906 0.243487 0.255217 0.225114 0.221883 0.227658 0.248987 0.224664 0.222218 0.00000 9.43352482e-01 1.85690278e+00 5.36243899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3978 4.7198 1.3630 5.4666 -88.5764 -102.5402 -105.4083 4.2973 5.2709 2.2510 10.2652 -3.6986 -6.5667 4.2973 5.2709 2.2510 34.7235 15.8967 24.9767 -11.9974 37.1988 72.4712 22.7836 -1.1108 10.1347 19.9408 -6871.5365 -829.8774 -405.7761 289.6811 184.4518 13.6944 -86.5770 36.2992 -78.2933 -1327.6022 -1387.4138 -199.0097 46.9484 -12.6657 1.2255 0 -784.7584984 7.071E-9 3.185E-5 7.6319355,-2.7497876,-4.8821479,3.1949694,3.9188027,1.6735375 C01 [X(C15H15N1O2)] 0.9433525 1.8569028 0.5362439 @ -0.000035272 0.000011245 0.000015455 -0.000028863 -0.000000886 0.000005525 0.000095725 -0.000007231 -0.000008602 -0.000121946 0.000025354 -0.000049398 0.000005381 0.000137153 0.000101967 -0.000085577 -0.000052269 -0.000024574 -0.000005422 0.000025214 0.000034255 -0.000021208 -0.000033406 -0.000031576 0.000060281 -0.000045477 -0.000023059 0.000045559 0.000005886 0.000031029 0.000064773 -0.000011510 -0.000013713 0.000065067 0.000019665 -0.000009387 -0.000010806 -0.000002449 -0.000002936 -0.000026076 -0.000025201 -0.000026098 0.000009863 -0.000035123 -0.000001666 -0.000025411 -0.000009106 0.000011015 -0.000002322 0.000014253 -0.000006404 -0.000000719 -0.000009636 -0.000007492 -0.000012934 -0.000007110 0.000002788 0.000020393 -0.000012658 -0.000010378 0.000004994 -0.000001003 -0.000012533 -0.000005633 -0.000000210 0.000006016 -0.000015925 0.000003680 0.000001297 0.000011496 -0.000012007 -0.000014196 -0.000008989 0.000009243 0.000016917 0.000007931 0.000001223 0.000000381 0.000012539 0.000007382 0.000001208 0.000001126 -0.000006362 -0.000000270 -0.000002836 0.000002565 0.000004274 -0.000006310 -0.000004444 -0.000004870 0.000003184 0.000005249 0.000005750 0.000004927 -0.000002733 0.000011272 0.000003008 0.000010707 -0.000001996 226.16599999999988 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292687 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13019.inp" -scrdir="/scratch/" chk=000292687-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 000292687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000210 0.000050 0.112608 0.030040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.3513447188 210 492 210 64 64 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 0 226.16599999999988 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.359043 0.000000 6.610750 2.365557 0.000000 7.986595 2.936943 1.443193 0.000000 4.236331 2.394831 2.505899 3.841366 0.000000 5.734470 1.271507 1.417663 2.521430 1.505862 0.000000 6.443050 3.656582 1.483338 2.490696 2.916574 2.505471 0.000000 3.756137 3.594196 3.074303 4.367093 1.417049 2.569741 3.080102 0.000000 3.678230 2.886330 3.712744 5.004717 1.422374 2.509669 4.090055 2.440745 0.000000 8.669986 2.796526 2.523061 1.426907 4.476782 3.009094 3.823508 5.201935 5.449863 0.000000 8.887869 4.353244 2.469953 1.426452 4.933815 3.792248 2.813416 5.192640 6.182332 2.447490 0.000000 1.399135 5.018107 5.222978 6.594333 2.840510 4.340941 5.144354 2.442027 2.442096 7.277156 7.528631 0.000000 2.494728 4.759212 4.463995 5.777180 2.464499 3.859610 4.295451 1.411448 2.828711 6.591647 6.560648 1.418142 0.000000 2.381175 4.240787 4.917224 6.266785 2.457983 3.810602 5.058488 2.821418 1.402358 6.783621 7.363361 1.419908 2.459037 0.000000 10.040982 4.142147 3.800208 2.459248 5.870079 4.415520 4.940283 6.510970 6.855732 1.410199 2.808696 8.651222 7.904490 8.186595 0.000000 10.232287 5.315046 3.771868 2.468363 6.227749 4.983334 4.219031 6.509204 7.450478 2.824473 1.410738 8.866431 7.883999 8.672975 2.428532 0.000000 10.768544 5.246274 4.306998 2.864818 6.638285 5.250922 5.120120 7.093453 7.756117 2.462540 2.452968 9.380933 8.494135 9.050952 1.412960 1.411433 0.000000 1.466278 7.378780 7.327999 8.665435 5.147718 6.630434 7.017803 4.302069 4.894153 9.448767 9.416107 2.453768 2.891711 3.727306 10.770487 10.746560 11.380558 0.000000 6.595611 4.405651 2.162914 2.901370 3.448907 3.220029 1.106208 3.154093 4.741474 4.289906 2.858010 5.361217 4.281698 5.550624 5.269835 4.203729 5.257054 6.946029 0.000000 7.339647 4.234788 2.122898 2.684378 3.843269 3.253142 1.104986 4.147295 4.867802 4.000222 2.686020 6.070347 5.312647 5.878865 4.951602 3.979085 4.963911 7.948019 1.795637 0.000000 5.557796 3.759790 2.120240 3.402317 2.440509 2.559323 1.097288 2.607507 3.406371 4.609244 3.897151 4.310454 3.623232 4.220798 5.837172 5.301627 6.144388 6.195587 1.787582 1.785396 0.000000 4.651467 3.903655 2.848051 3.949744 2.180481 2.802714 2.772465 1.095820 3.437551 4.900915 4.560822 3.430239 2.165186 3.916832 6.094677 5.833486 6.512192 4.952585 2.506353 3.870193 2.642253 0.000000 4.552554 2.632881 3.954345 5.097361 2.170623 2.678994 4.516786 3.427010 1.094589 5.333465 6.366883 3.438540 3.922625 2.172624 6.708814 7.553160 7.716006 5.861123 5.329581 5.131821 3.925420 4.335251 0.000000 8.258983 2.054982 2.761254 2.178793 4.140843 2.696049 4.205055 5.053818 4.905575 1.089225 3.436180 6.889381 6.376083 6.253398 2.175202 3.913539 3.447291 9.146384 4.797190 4.507295 4.784422 4.955640 4.657532 0.000000 8.679582 4.921375 2.703597 2.198236 5.002478 4.115560 2.440708 5.052617 6.288341 3.449904 1.092662 7.373617 6.333688 7.351580 3.900745 2.153359 3.427041 9.100086 2.220816 2.219924 3.518933 4.349426 6.600986 4.357524 0.000000 2.788311 5.686416 5.147820 6.381820 3.447709 4.734530 4.836715 2.169656 3.922039 7.268230 7.002939 2.194206 1.093702 3.457518 8.512562 8.294492 8.988253 2.590820 4.581349 5.854969 4.248061 2.479213 5.015566 7.150326 6.672614 0.000000 2.559272 4.940693 5.859085 7.183045 3.457671 4.691677 6.020117 3.915080 2.183769 7.609353 8.323760 2.168026 3.439825 1.093923 9.008412 9.617914 9.937917 4.022762 6.577811 6.763921 5.144825 5.010354 2.529616 6.992491 8.340741 4.350320 0.000000 10.648137 4.540136 4.679671 3.443034 6.522273 5.065358 5.919883 7.250119 7.383515 2.160688 3.904649 9.274016 8.613253 8.722127 1.096041 3.426320 2.178374 11.433767 6.296635 5.956764 6.753702 6.907159 7.129518 2.486452 4.996778 9.259513 9.476632 0.000000 10.963242 6.357233 4.635521 3.452695 7.086324 5.929698 4.817255 7.241528 8.346787 3.920385 2.166408 9.625156 8.573471 9.521309 3.428118 1.096007 2.179540 11.386919 4.641950 4.466366 5.908682 6.484893 8.503959 5.009454 2.458031 8.891720 10.489195 4.341961 0.000000 11.842846 6.250900 5.402107 3.959989 7.720654 6.325744 6.181239 8.161419 8.826607 3.454714 3.447028 10.457679 9.556335 10.126984 2.186059 2.183367 1.095175 12.437039 6.271655 5.970238 7.218102 7.550471 8.757021 4.351848 4.328315 10.023063 11.005471 2.520771 2.521154 0.000000 2.048636 8.309556 8.369281 9.722105 6.123958 7.620101 8.051865 5.366667 5.711688 10.479925 10.493907 3.327020 3.962860 4.429323 11.814610 11.831138 12.453896 1.099553 8.008851 8.952660 7.187619 6.048356 6.600885 10.134239 10.174438 3.684888 4.483017 12.454348 12.475900 13.513494 0.000000 2.133729 7.327347 7.308963 8.558791 5.205550 6.617607 7.126008 4.235441 5.122091 9.278498 9.304082 2.779882 2.884291 4.093848 10.547797 10.575216 11.158912 1.107087 6.957333 8.130539 6.431577 4.749835 6.119044 8.982235 9.037774 2.387786 4.512697 11.179031 11.218061 12.185278 1.804491 0.000000 2.133951 7.546713 7.153845 8.497249 5.198623 6.649110 6.631759 4.223183 5.131764 9.420569 9.107800 2.778181 2.875040 4.102650 10.723091 10.455966 11.211380 1.107228 6.471402 7.505761 5.800133 4.744731 6.144399 9.235073 8.673814 2.386153 4.530295 11.470003 11.013824 12.267987 1.804644 1.810604 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:7,18,17,15,16,10,11,8,9,13,14,5,4,12,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;;s2s3s5;s3;s5;s5;s4;s4;s1;s8s12;s9s12;s10;s11;s15s16;s1;s7;s7;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3591840 0.1664981 0.1554636 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= 9591 NPrTT= 49251 LenC2= 8277 LenP2D= 27020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.450547821575 -784.342127291469 0.108420530106 -784.609783444547 -0.267656153077 -784.706769175697 -0.096985731150 -784.754013215513 -0.047244039817 -784.757802813384 -0.003789597871 -784.758313250739 -0.000510437355 -784.758427039830 -0.000113789091 -784.758434490305 -0.000007450475 -784.758488949771 -0.000054459465 -784.758488396116 0.000000553654 -784.758489332713 -0.000000936597 -784.758489377223 -0.000000044509 -784.758489427297 -0.000000050074 -784.758489431979 -0.000000004683 -784.758489432064 -0.000000000085 -784.758489432100 -0.000000000037 -784.758489432096 0.000000000004 -784.758489432 18 7.808340748063e+02 -4.218537872505e+03 1.457593963547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139814. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 6.35D+02 1.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.56D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 7.09D-01 7.16D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.35D-04 1.38D-03. 71 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 4.45D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.14D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.26D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.446 1.244 163.053 8.446 1.069 96.749 496.370 7.616 364.968 23.822 3.461 163.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2104.900S Mon Apr 9 21:10:58 2018 -18.80419 -18.73677 -14.04791 -10.00456 -9.97736 -9.96025 -9.94970 -9.93661 -9.92272 -9.92069 -9.91867 -9.91515 -9.91162 -9.90400 -9.90367 -9.89943 -9.89812 -9.89141 -0.98009 -0.94916 -0.86571 -0.78786 -0.76597 -0.70630 -0.68982 -0.67724 -0.67288 -0.65111 -0.63953 -0.58156 -0.56592 -0.54689 -0.53601 -0.50558 -0.48979 -0.46157 -0.46090 -0.44181 -0.42724 -0.42272 -0.41667 -0.40546 -0.39897 -0.39266 -0.38864 -0.38140 -0.37411 -0.36481 -0.35386 -0.35179 -0.34469 -0.33415 -0.32301 -0.31700 -0.31319 -0.29686 -0.28914 -0.28416 -0.25670 -0.23888 -0.22094 -0.21109 -0.19584 -0.18982 -0.07088 -0.04753 -0.03201 -0.02770 0.00597 0.03430 0.06870 0.07520 0.08207 0.09374 0.10168 0.10250 0.11156 0.12452 0.13574 0.13969 0.14591 0.14616 0.14858 0.15903 0.16348 0.16642 0.16931 0.17317 0.17849 0.18925 0.20032 0.20789 0.21825 0.22185 0.22673 0.23868 0.25052 0.26139 0.26600 0.27235 0.28134 0.28617 0.28913 0.29459 0.29927 0.30407 0.30906 0.32328 0.33091 0.33489 0.34485 0.35371 0.35600 0.36228 0.36375 0.36750 0.37374 0.38126 0.38876 0.39224 0.39603 0.40379 0.41004 0.41589 0.41965 0.42208 0.42905 0.43442 0.44001 0.44850 0.45820 0.47179 0.47724 0.49080 0.49741 0.50958 0.53134 0.53763 0.54757 0.57739 0.60554 0.61809 0.62155 0.62424 0.63736 0.64234 0.66613 0.67039 0.67090 0.69574 0.71992 0.73008 0.74289 0.77854 0.78114 0.82495 0.85018 0.85869 0.87200 0.91081 0.91313 0.93187 0.94235 0.95896 0.96841 0.97584 0.98752 1.00464 1.01434 1.03770 1.04396 1.04960 1.05967 1.07747 1.08839 1.09487 1.12017 1.12862 1.15751 1.16507 1.17700 1.21914 1.26665 1.28191 1.32644 1.36012 1.37432 1.46699 1.49198 1.54081 1.71970 1.77726 22.26805 22.32773 22.49624 22.50330 22.54774 22.56263 22.56585 22.56777 22.57471 22.64053 22.64934 22.69095 22.70921 22.77438 22.78111 31.53287 41.54640 41.56635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.259967 -0.261992 -0.217554 0.415831 0.226634 0.106805 -0.689211 -0.305177 -0.342905 -0.330375 -0.374228 0.331114 -0.370982 -0.353078 -0.231818 -0.239567 -0.251037 -0.537326 0.224595 0.255305 0.269274 0.240254 0.267312 0.314927 0.243933 0.243513 0.255186 0.225132 0.221879 0.227660 0.248986 0.224660 0.222215 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 O O N C C C C C C C C C C C C C C C -0.259967 -0.261992 -0.217554 0.415831 0.226634 0.106805 0.059963 -0.064923 -0.075593 -0.015448 -0.130295 0.331114 -0.127468 -0.097891 -0.006686 -0.017688 -0.023376 0.158534 0.00000 9.35734449e-01 -1.93366393e+00 1.03141491e-01 3.04445873e+02 1.24398794e+00 1.63052927e+02 8.44564673e+00 1.06850898e+00 9.67493614e+01 -4.9062 0.0008 0.0010 0.0011 4.1366 9.3030 26.5316 37.0248 51.1936 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 26.3368 36.8684 51.1787 63.4439 117.0127 140.0620 167.1302 186.6396 210.1526 237.5062 262.4627 283.5273 298.9011 334.6431 348.4936 395.8147 412.6228 419.0658 427.7201 467.5460 513.9973 525.8716 578.7468 588.9096 616.8432 626.6609 674.0431 694.0362 696.7470 752.8226 764.1208 767.6224 812.5350 817.7887 839.8227 848.8125 915.7095 952.9116 973.0956 974.5771 982.4765 984.1993 997.0259 1001.7850 1023.6802 1037.1663 1091.6135 1096.9307 1111.5982 1115.0362 1117.9256 1156.3017 1172.5407 1177.6627 1190.2718 1203.3375 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