Gaussian 09 GINC-KIMIK2063 CBGUSER 000250514 EM64L-G09RevD.01 10-Feb-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 164.11649999999997 0 1 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17109.inp" -scrdir="/scratch/" chk=000250514.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250514 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 5 26 10 33 4 5 14 15 6 7 16 8 9 17 18 19 20 21 22 23 24 25 11 11 12 13 27 28 29 30 31 32 1.4503 0.9749 1.4484 0.9749 1.5459 1.5403 1.1071 1.1129 1.5303 1.5337 1.1229 1.5396 1.4617 1.0998 1.0927 1.0958 1.0959 1.0951 1.0942 1.0948 1.0968 1.0956 1.2054 1.4634 1.5331 1.5288 1.0975 1.0947 1.0959 1.0944 1.0989 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 4 4 4 5 5 14 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 11 11 12 10 10 10 27 27 28 10 10 10 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 26 33 5 14 15 14 15 15 6 7 16 7 16 16 3 8 9 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 13 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 111.3608 111.3538 118.0756 108.9221 107.8284 108.8186 106.2901 106.2799 112.5359 111.7897 105.9162 111.2911 107.6026 107.3283 103.7624 107.8461 109.1188 111.2264 115.4589 109.0618 110.8627 111.6166 111.8309 108.3513 106.1218 107.8226 111.8169 110.9766 111.6505 107.2344 107.3742 107.5556 111.9069 110.602 111.689 107.1964 107.2199 108.0127 109.0389 108.8604 103.3086 110.5711 111.6644 113.0653 110.4374 112.1678 111.4746 107.4278 107.7448 107.3804 111.7796 110.647 110.6924 108.362 108.5953 106.5876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 A59 A60 5 9 5 9 9 11 9 11 11 10 11 10 6 20 6 20 -1 -1 -2 -2 180.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1517 181.0445 179.6989 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 26 26 26 33 33 33 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 8 9 11 12 13 6 7 16 6 7 16 6 7 16 1 8 9 1 8 9 1 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 177.067 -64.8693 53.4725 56.9369 -63.7719 175.8145 40.9472 -85.1569 158.2566 165.6509 39.5468 -77.0397 -79.417 154.4789 37.8924 -78.1594 166.1435 41.1869 157.0859 41.3887 -83.5678 42.998 -72.6992 162.3442 40.9378 161.8312 -77.2781 167.3104 -71.7961 49.0945 -75.3665 45.527 166.4177 61.2584 -179.054 -59.0706 -65.5238 54.1637 174.1471 176.9866 -63.3259 56.6575 63.6854 -55.7603 -176.094 176.8367 57.391 -62.9427 -54.693 -174.1387 65.5276 -122.5635 -2.8635 124.0527 120.8266 -119.4734 7.4428 -5.3051 114.3949 -118.6889 -52.0743 67.7248 -171.8174 -171.8365 -52.0373 68.4205 62.1213 -178.0796 -57.6218 -178.3098 -57.4407 60.4925 -61.267 59.6021 177.5352 64.1886 -174.9423 -57.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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= 7021 NPrTT= 34786 LenC2= 6650 LenP2D= 22168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00254 0.00276 0.00321 0.00339 0.00382 0.00422 0.00470 0.00957 0.01043 0.02836 0.03124 0.03261 0.03399 0.03919 0.04485 0.04819 0.04914 0.05104 0.05216 0.05452 0.05474 0.05493 0.05523 0.05551 0.05599 0.05633 0.05665 0.05716 0.05808 0.05997 0.06564 0.06829 0.08845 0.09514 0.10576 0.13174 0.14867 0.15571 0.15880 0.15988 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16037 0.16059 0.16130 0.16179 0.16243 0.16634 0.16719 0.17050 0.17880 0.18641 0.21465 0.26777 0.28532 0.28685 0.28965 0.29221 0.29525 0.29984 0.31152 0.32237 0.32908 0.33385 0.33741 0.33817 0.33952 0.33988 0.34032 0.34098 0.34154 0.34231 0.34266 0.34278 0.34300 0.34423 0.34454 0.34538 0.35268 0.35957 0.36709 0.38536 0.39726 0.51711 0.52399 0.99330 RFO step: Lambda=-1.86680629D-08. 1 2 0.00132984 0.00000082 0.00000049 0.00000013 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 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 A59 A60 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 2.83067 1.87568 2.82291 1.87550 2.94505 2.94276 2.09329 2.09367 2.92382 2.92899 2.10101 2.93670 2.80027 2.08524 2.09178 2.08671 2.08457 2.09097 2.09180 2.08861 2.08634 2.08646 2.33567 2.80318 2.92918 2.91479 2.08571 2.08880 2.08680 2.08489 2.08251 2.08562 1.88566 1.88819 2.10151 1.88797 1.90044 1.87812 1.81555 1.86781 1.99142 1.96762 1.82469 1.94243 1.86825 1.85733 1.82514 1.89086 1.91384 1.91073 2.01885 1.90004 1.94412 1.92079 1.93913 1.89931 1.87097 1.88774 1.94401 1.92678 1.94076 1.88526 1.88340 1.88135 1.93385 1.90221 1.93957 1.89577 1.88770 1.90404 1.92227 1.90931 1.81417 1.92714 1.93973 1.94813 1.90149 1.93792 1.93761 1.89723 1.90302 1.88587 1.93224 1.92169 1.90322 1.90442 1.90665 1.89518 3.21622 3.10950 3.18990 3.15179 3.01775 -1.22886 0.84269 0.95108 -1.17011 3.03031 0.79811 -1.43987 2.83319 2.96548 0.72750 -1.28262 -1.29368 2.75153 0.74140 -1.35636 2.90403 0.75026 2.75479 0.73200 -1.42177 0.77711 -1.24569 2.88373 0.89230 3.00042 -1.19239 -3.14014 -1.03201 1.05836 -1.11737 0.99076 3.08113 1.14119 -3.04761 -0.96025 -1.12214 0.97225 3.05960 3.13157 -1.05723 1.03012 1.04493 -1.04017 -3.13901 3.02549 0.94039 -1.15845 -1.03534 -3.12043 1.06391 -2.04021 0.06486 2.24112 2.16272 -2.01540 0.16087 0.00152 2.10659 -2.00033 -0.98087 1.10806 -3.07677 -3.09911 -1.01018 1.08818 1.01716 3.10609 -1.07874 3.11835 -1.05747 1.02018 -1.09757 1.00979 3.08745 1.06225 -3.11357 -1.03592 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00006 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00013 -0.00011 0.00010 -0.00020 -0.00021 -0.00023 -0.00007 -0.00001 -0.00001 0.00024 0.00029 0.00026 0.00021 0.00025 0.00023 0.00020 0.00024 0.00022 0.00013 0.00016 0.00013 0.00013 0.00016 0.00013 0.00018 0.00021 0.00017 0.00012 0.00014 0.00010 0.00003 0.00005 0.00002 0.00005 0.00007 0.00003 -0.00025 -0.00025 -0.00026 -0.00023 -0.00023 -0.00024 -0.00021 -0.00021 -0.00023 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 -0.00007 -0.00005 -0.00006 0.00108 0.00108 0.00106 0.00112 0.00112 0.00110 0.00110 0.00110 0.00108 -0.00008 -0.00009 -0.00008 -0.00003 -0.00003 -0.00003 -0.00010 -0.00011 -0.00010 -0.00018 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 -0.00014 -0.00013 -0.00014 0.00000 -0.00002 0.00002 -0.00002 -0.00004 -0.00009 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00009 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00007 0.00004 -0.00007 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00008 0.00005 0.00006 0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00006 0.00003 -0.00001 -0.00006 0.00002 0.00003 -0.00002 -0.00002 0.00009 -0.00010 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00000 0.00011 -0.00004 -0.00008 0.00007 -0.00004 0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00009 -0.00001 0.00004 0.00001 0.00000 0.00011 -0.00005 0.00006 0.00039 0.00039 0.00028 0.00046 0.00050 0.00052 -0.00009 -0.00012 -0.00008 -0.00006 -0.00009 -0.00005 -0.00004 -0.00007 -0.00002 0.00004 0.00001 0.00008 0.00000 -0.00003 0.00005 0.00003 0.00000 0.00008 0.00027 0.00032 0.00031 0.00028 0.00033 0.00032 0.00021 0.00027 0.00025 -0.00027 -0.00028 -0.00027 -0.00027 -0.00029 -0.00027 -0.00024 -0.00025 -0.00024 0.00013 0.00014 0.00010 0.00016 0.00017 0.00013 0.00019 0.00020 0.00016 0.00058 0.00062 0.00058 0.00049 0.00053 0.00049 0.00054 0.00058 0.00054 -0.00006 -0.00005 -0.00008 -0.00007 -0.00006 -0.00009 -0.00007 -0.00006 -0.00009 -0.00011 -0.00009 -0.00012 -0.00011 -0.00009 -0.00012 -0.00019 -0.00017 -0.00021 0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00011 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00013 -0.00006 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00006 -0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00007 -0.00007 0.00007 0.00007 -0.00001 -0.00002 -0.00006 0.00003 -0.00009 0.00011 0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00014 -0.00010 0.00001 -0.00001 -0.00002 0.00006 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00007 -0.00005 -0.00011 0.00013 -0.00002 0.00007 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00009 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00016 0.00015 0.00020 0.00018 0.00004 0.00039 0.00049 0.00050 0.00015 0.00016 0.00018 0.00015 0.00017 0.00019 0.00016 0.00018 0.00020 0.00017 0.00017 0.00021 0.00013 0.00013 0.00017 0.00020 0.00021 0.00025 0.00039 0.00046 0.00041 0.00031 0.00038 0.00033 0.00026 0.00033 0.00029 -0.00051 -0.00053 -0.00053 -0.00050 -0.00052 -0.00052 -0.00045 -0.00047 -0.00047 0.00003 0.00006 0.00001 0.00003 0.00006 0.00001 0.00012 0.00015 0.00010 0.00166 0.00170 0.00164 0.00161 0.00165 0.00159 0.00164 0.00168 0.00162 -0.00014 -0.00013 -0.00016 -0.00010 -0.00009 -0.00012 -0.00018 -0.00017 -0.00019 -0.00029 -0.00026 -0.00030 -0.00027 -0.00024 -0.00029 -0.00033 -0.00030 -0.00035 2.83068 1.87565 2.82293 1.87547 2.94504 2.94265 2.09329 2.09365 2.92381 2.92902 2.10102 2.93683 2.80020 2.08523 2.09173 2.08671 2.08459 2.09096 2.09178 2.08860 2.08633 2.08646 2.33564 2.80311 2.92924 2.91471 2.08570 2.08878 2.08681 2.08489 2.08251 2.08559 1.88570 1.88826 2.10144 1.88804 1.90052 1.87811 1.81553 1.86776 1.99145 1.96753 1.82479 1.94245 1.86822 1.85730 1.82515 1.89087 1.91381 1.91071 2.01899 1.89995 1.94414 1.92078 1.93911 1.89937 1.87096 1.88772 1.94403 1.92680 1.94073 1.88523 1.88341 1.88136 1.93381 1.90226 1.93956 1.89574 1.88771 1.90406 1.92225 1.90938 1.81412 1.92703 1.93986 1.94812 1.90156 1.93792 1.93757 1.89720 1.90302 1.88587 1.93227 1.92171 1.90313 1.90442 1.90669 1.89518 3.21618 3.10948 3.18974 3.15194 3.01795 -1.22869 0.84273 0.95147 -1.16962 3.03081 0.79826 -1.43971 2.83338 2.96563 0.72767 -1.28243 -1.29352 2.75170 0.74160 -1.35619 2.90420 0.75048 2.75492 0.73213 -1.42159 0.77731 -1.24548 2.88398 0.89268 3.00088 -1.19198 -3.13983 -1.03163 1.05869 -1.11711 0.99109 3.08141 1.14068 -3.04814 -0.96078 -1.12264 0.97173 3.05908 3.13112 -1.05770 1.02966 1.04496 -1.04011 -3.13900 3.02552 0.94045 -1.15844 -1.03522 -3.12028 1.06401 -2.03855 0.06655 2.24276 2.16433 -2.01375 0.16246 0.00316 2.10827 -1.99871 -0.98101 1.10793 -3.07693 -3.09921 -1.01027 1.08806 1.01698 3.10592 -1.07893 3.11806 -1.05773 1.01988 -1.09784 1.00955 3.08716 1.06192 -3.11387 -1.03627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005349 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.133229e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 5 26 10 33 4 5 14 15 6 7 16 8 9 17 18 19 20 21 22 23 24 25 11 11 12 13 27 28 29 30 31 32 1.4979 0.9926 1.4938 0.9925 1.5585 1.5572 1.1077 1.1079 1.5472 1.55 1.1118 1.554 1.4818 1.1035 1.1069 1.1042 1.1031 1.1065 1.1069 1.1052 1.104 1.1041 1.236 1.4834 1.5501 1.5424 1.1037 1.1053 1.1043 1.1033 1.102 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 4 4 4 5 5 14 3 3 3 6 6 7 1 1 1 3 3 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 11 11 12 10 10 10 27 27 28 10 10 10 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 26 33 5 14 15 14 15 15 6 7 16 7 16 16 3 8 9 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 13 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 108.0405 108.1855 120.4075 108.1727 108.8875 107.6083 104.0233 107.0178 114.0998 112.7364 104.5468 111.2928 107.043 106.4172 104.5731 108.3385 109.6547 109.477 115.6714 108.8644 111.3901 110.0533 111.1038 108.8224 107.1989 108.1597 111.3833 110.3965 111.1972 108.0176 107.911 107.7936 110.8017 108.9885 111.1293 108.6195 108.157 109.0935 110.1377 109.3956 103.9445 110.4168 111.1382 111.6199 108.9474 111.0345 111.0171 108.7033 109.0349 108.0527 110.7092 110.1049 109.0467 109.115 109.2428 108.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 A58 A59 5 9 5 9 11 9 11 10 11 6 20 6 -1 -1 -2 184.2757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1612 182.7675 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 26 26 26 33 33 33 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 8 9 11 12 13 6 7 16 6 7 16 6 7 16 1 8 9 1 8 9 1 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 172.9042 -70.4087 48.2824 54.4927 -67.0422 173.6241 45.7283 -82.4985 162.3299 169.9097 41.6828 -73.4888 -74.1223 157.6509 42.4793 -77.7137 166.3885 42.9869 157.8381 41.9403 -81.4614 44.5249 -71.3729 165.2255 51.1248 171.9117 -68.3188 -179.917 -59.1301 60.6394 -64.0207 56.7661 176.5357 65.3856 -174.6152 -55.0185 -64.2936 55.7056 175.3023 179.4259 -60.5749 59.0218 59.87 -59.5972 -179.8522 173.3478 53.8806 -66.3744 -59.3205 -178.7877 60.9573 -116.8955 3.716 128.407 123.9148 -115.4737 9.2173 0.087 120.6985 -114.6105 -56.1995 63.4874 -176.2857 -177.5658 -57.8789 62.348 58.279 177.9659 -61.8072 178.6682 -60.5888 58.4521 -62.8862 57.8568 176.8977 60.8625 -178.3946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612319 0.000000 2.353466 5.793313 0.000000 3.143802 6.027603 1.545890 0.000000 1.450259 4.799066 1.540349 2.646473 0.000000 2.895484 6.078822 2.558277 1.530262 3.017833 0.000000 4.265696 5.457151 2.549980 1.533748 3.408088 2.529532 0.000000 2.417068 5.093462 2.541720 3.962793 1.539614 4.532534 4.591026 0.000000 2.372407 3.427963 2.538663 3.046449 1.461669 3.183023 3.243257 2.444749 0.000000 4.802068 1.448389 5.001187 4.967518 4.130179 4.819087 4.449826 4.846727 2.668623 0.000000 3.422983 2.371083 3.618510 3.809502 2.666846 3.781909 3.606731 3.480606 1.205353 1.463351 0.000000 5.147158 2.425666 5.877528 5.732613 4.889185 5.174569 5.433232 5.709559 3.519657 1.533099 2.463403 0.000000 5.722958 2.335513 5.370871 5.005648 4.902739 5.012126 4.067659 5.745736 3.524037 1.528831 2.475993 2.554264 0.000000 3.290908 5.866098 1.107052 2.173771 2.167573 3.488460 2.635638 2.632039 2.984864 5.266877 3.961288 6.360124 5.494747 0.000000 2.398620 6.779824 1.112872 2.163724 2.138419 2.947260 3.450429 2.845470 3.424017 5.992104 4.571967 6.748909 6.442791 1.776171 0.000000 3.872065 7.123267 2.145410 1.122913 3.519906 2.154516 2.153894 4.685561 4.129689 6.072216 4.929124 6.825339 6.011930 2.579174 2.301930 0.000000 2.350419 6.584325 2.683325 2.179469 2.964236 1.099831 3.479770 4.381430 3.462465 5.385813 4.232794 5.601404 5.821615 3.755678 2.701164 2.600104 0.000000 3.929985 6.814631 3.493462 2.183527 4.104089 1.092730 2.892393 5.612310 4.182441 5.475292 4.626117 5.721036 5.452707 4.329893 3.794470 2.412037 1.777766 0.000000 2.871411 5.179516 2.972513 2.188514 2.933984 1.095791 2.719660 4.462536 2.621635 3.857687 2.956044 4.094915 4.150629 3.853163 3.581842 3.079479 1.754906 1.768558 0.000000 4.157789 4.377546 2.831204 2.191535 3.185004 2.845965 1.095933 4.321769 2.578385 3.389674 2.668526 4.469468 3.018712 2.920244 3.885488 3.088756 3.777268 3.364372 2.600903 0.000000 5.039260 6.008456 3.505598 2.180403 4.363321 2.743869 1.095092 5.636600 4.090509 4.886820 4.274260 5.715552 4.264260 3.677228 4.288745 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1.791037 0.000000 5.429215 0.992473 5.988929 6.527376 4.746004 6.677779 6.200514 4.817379 3.504235 2.035166 2.580513 2.706640 3.266092 6.089687 6.829419 7.599286 7.193218 7.436328 5.799953 5.201683 6.968084 6.498994 4.328282 5.895755 4.713146 4.933955 3.037150 2.587489 3.720206 4.157863 3.511453 3.533629 0.000000 0.9965972 0.4508953 0.3852509 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= 168 168 168 168 168 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6615 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.19D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.357196258277 -580.466918639341 -0.109722381065 -580.737847207599 -0.270928568257 -580.751476879505 -0.013629671907 -580.756078908829 -0.004602029324 -580.757815886684 -0.001736977855 -580.757916848636 -0.000100961952 -580.757919816238 -0.000002967603 -580.757949693729 -0.000029877491 -580.757949850107 -0.000000156378 -580.757949853197 -0.000000003090 -580.757949887256 -0.000000034059 -580.757949892766 -0.000000005510 -580.757949893235 -0.000000000469 -580.757949893236 -0.000000000001 -580.757949893239 -0.000000000003 -580.757949893 16 5.784275188293e+02 -3.055595415695e+03 1.045430061705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25870395e-01 -4.69743135e-01 -3.80138022e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021862477 0.004303138 -0.017963129 0.021469831 -0.005087455 0.019829558 -0.009538565 0.000066210 0.008687148 -0.006525712 0.002983117 0.004142855 -0.001119029 -0.008566193 0.006857911 -0.005028912 -0.000947385 -0.008825549 0.002643640 0.002676868 0.001359736 -0.001186134 -0.003879346 0.007830981 -0.039980421 -0.011685857 0.007752795 0.000476179 0.003474053 -0.004371197 0.039554721 0.015283132 -0.004886830 0.001488024 0.007540934 -0.006931747 0.000281024 0.006838802 0.004540638 0.001066532 0.000013319 0.000319097 0.004848594 -0.002729876 -0.000732251 0.006250628 -0.003164056 -0.001430467 -0.001993564 0.000448825 -0.001220369 -0.001274931 0.009302588 0.000318949 0.005355985 -0.000695433 -0.000491668 0.002934276 -0.002015394 -0.001394297 -0.000562021 0.007740513 -0.001190246 -0.002403754 -0.001257064 0.008069104 0.005259227 -0.002533456 -0.005288843 -0.006050556 0.001075790 -0.000463304 0.002444120 0.000752914 0.005639577 0.010213277 -0.007769161 -0.006988761 0.004582798 0.001358948 0.002773538 -0.002586391 -0.006857838 -0.002061561 -0.003837510 0.004242965 -0.002280375 -0.003787927 0.003885973 -0.002724489 -0.002205170 -0.002423298 0.001761537 0.004431311 -0.000498857 -0.003159162 -0.003357094 -0.011877419 -0.007479179 0.039980421 0.008528081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.768473435227 -580.768492289468 -0.000018854241 -580.768491662542 0.000000626926 -580.768492560064 -0.000000897521 -580.768492560376 -0.000000000313 -580.768492572991 -0.000000012614 -580.768492573903 -0.000000000912 -580.768492573902 0.000000000001 -580.768492573903 -0.000000000002 -580.768492574 9 5.776856051900e+02 -3.019220391168e+03 1.027671455983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760946 -18.759113 -9.986895 -9.983394 -9.911501 -9.909629 -9.895589 -9.895479 -9.893147 -9.893057 -9.888390 -9.869733 -9.863572 -0.928450 -0.926458 -0.739527 -0.726645 -0.697701 -0.662663 -0.629867 -0.614474 -0.598218 -0.572894 -0.540986 -0.499807 -0.478831 -0.467886 -0.414551 -0.410368 -0.397045 -0.392114 -0.376285 -0.367130 -0.357643 -0.354018 -0.350660 -0.342272 -0.335068 -0.328004 -0.321638 -0.318809 -0.307237 -0.301399 -0.291849 -0.275501 -0.272599 -0.270921 -0.241182 -0.235166 -0.224073 -0.214485 -0.011290 -0.008780 0.045435 0.055799 0.091528 0.102107 0.106062 0.111520 0.114314 0.115026 0.118726 0.126491 0.133076 0.141230 0.142996 0.146626 0.155774 0.167685 0.168757 0.172186 0.178834 0.182226 0.190934 0.194170 0.197600 0.203707 0.211395 0.213596 0.217176 0.224364 0.231742 0.233570 0.253176 0.262847 0.270968 0.276298 0.281806 0.298330 0.308664 0.311837 0.321557 0.345676 0.347060 0.354214 0.361977 0.378313 0.382146 0.387088 0.394222 0.403002 0.407605 0.424680 0.441021 0.446673 0.464096 0.484425 0.493885 0.515287 0.530069 0.537295 0.555461 0.570729 0.608934 0.645687 0.665577 0.689268 0.712926 0.745468 0.800223 0.834544 0.840236 0.848665 0.860915 0.883124 0.894820 0.917038 0.928301 0.945178 0.965810 0.973413 0.996293 1.000994 1.033962 1.054402 1.061417 1.068365 1.079617 1.088836 1.106250 1.126220 1.131519 1.136390 1.138761 1.163484 1.175970 1.198337 1.228510 1.246794 1.280742 1.295004 1.309896 1.342745 1.346326 1.461832 1.674612 1.731016 22.370056 22.530320 22.559785 22.596120 22.620749 22.627571 22.649480 22.664538 22.681596 22.696415 22.900419 41.515958 41.535042 29.118212 29.117888 15.962017 15.961676 15.945253 15.955900 15.960230 15.956016 15.956824 15.955662 15.955742 15.956763 15.956988 2.484840 2.481982 1.611724 1.575845 1.479542 1.658292 1.355581 1.389085 1.343491 1.497209 1.596160 1.404867 1.519716 1.538092 1.161476 1.062851 1.145026 1.160873 1.130358 1.105831 1.101660 1.095494 1.121937 1.135230 1.265197 1.215157 1.030979 1.227929 1.103533 1.863717 1.908975 1.300540 1.380358 1.232765 1.599944 1.602495 2.191927 2.002954 1.756390 1.628965 1.182336 1.292018 1.271239 1.151769 1.534474 1.256309 1.422942 1.394850 1.326736 1.345162 1.113533 1.627176 1.180467 1.218385 1.215762 1.000108 0.973310 1.059651 1.355121 1.210546 1.268816 1.079974 1.318402 1.312186 1.254273 1.299955 1.279923 1.519019 1.292270 1.194326 1.585353 1.531687 1.429962 1.419141 1.277905 1.563474 1.518557 1.390690 1.105639 1.437471 2.005796 1.697932 1.814222 2.000254 2.070447 2.131106 2.559387 1.860070 1.725839 2.247128 1.833537 1.655780 2.294155 1.885628 2.228312 1.993393 1.671946 1.735863 1.976692 1.935804 2.208671 2.084333 2.204818 2.067920 2.309677 2.217808 2.299342 2.737702 2.851374 2.727015 3.076186 3.016121 3.001246 3.935362 3.061267 2.976095 2.872374 2.841931 3.009855 2.920342 2.554338 2.631350 2.641073 2.811982 2.639913 2.662598 2.577908 2.655610 2.636803 2.667825 2.627706 2.631539 2.601847 3.002154 2.679264 2.896557 2.671850 2.912166 3.358226 2.994950 3.108680 3.014130 4.983054 5.027267 57.392364 57.415923 57.408895 57.394800 57.395702 57.387154 57.396954 57.380395 57.384339 57.373558 57.454997 105.849121 105.847651 5.776856051900D+02 PT2351.600S 2018-02-10T12:28:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.448724 -0.435090 -0.458917 -0.023365 0.237221 -0.737026 -0.742892 -0.762438 -0.013937 0.193097 -0.049103 -0.730200 -0.722327 0.190886 0.228415 0.186959 0.254858 0.202451 0.223114 0.251915 0.212796 0.210861 0.213831 0.241580 0.229034 0.333638 0.241487 0.215871 0.226976 0.215538 0.243314 0.235418 0.334760 0.00000 -9.90963 -9.89559 -9.89548 -9.89315 -9.89306 -9.88839 -9.86973 -9.86357 -0.92845 -0.92646 -0.73953 -0.72664 -0.69770 -0.66266 -0.62987 -0.61447 -0.59822 -0.57289 -0.54099 -0.49981 -0.47883 -0.46789 -0.41455 -0.41037 -0.39704 -0.39211 -0.37628 -0.36713 -0.35764 -0.35402 -0.35066 -0.34227 -0.33507 -0.32800 -0.32164 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85937 0.94801 0.93715 1.15449 1.28460 0.98059 0.41543 0.48106 0.26038 1.13242 0.85938 0.94961 0.92986 1.20090 0.98124 1.23693 0.46454 0.22284 0.46485 1.17432 0.81413 0.72592 0.65162 0.87873 0.87146 0.90125 0.16680 0.06671 0.17511 1.17436 0.81416 0.72438 0.55798 0.89112 0.84164 0.86494 0.08514 0.05893 0.01878 1.17451 0.81389 0.74679 0.52053 0.84982 0.90868 0.74351 0.08063 0.01049 -0.04606 1.17426 0.81431 0.72493 0.69653 0.92450 0.91047 0.86775 0.25426 0.19217 0.13711 1.17426 0.81428 0.72409 0.70377 0.90162 0.90315 0.89674 0.18926 0.20637 0.20656 1.17427 0.81424 0.72816 0.70418 0.93326 0.85721 0.91368 0.22776 0.14699 0.22496 1.17452 0.81359 0.75171 0.34859 0.93389 0.79690 0.81497 -0.01173 0.15017 0.25342 1.17450 0.81393 0.74710 0.51120 0.79798 0.81153 0.89274 0.04894 0.00342 0.02713 1.17452 0.81362 0.74986 0.36703 0.93767 0.82732 0.78057 -0.02594 0.23431 0.19179 1.17427 0.81429 0.72883 0.68898 0.92797 0.92236 0.85568 0.22691 0.22893 0.12876 1.17424 0.81428 0.72855 0.69450 0.93075 0.87396 0.90741 0.21729 0.15645 0.19805 0.51303 0.29668 0.51087 0.26541 0.51749 0.29696 0.51031 0.25874 0.51214 0.29561 0.51135 0.26641 0.51211 0.24445 0.51140 0.28065 0.51215 0.28216 0.51028 0.27871 0.50875 0.25461 0.50887 0.26552 0.48916 0.17882 0.50838 0.25531 0.51031 0.27852 0.50837 0.26839 0.50919 0.28050 0.50860 0.24966 0.50849 0.25944 0.48925 0.17779 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.453495 -0.442571 -0.426052 -0.031424 0.197213 -0.696295 -0.720112 -0.724706 -0.026036 0.171532 -0.050747 -0.696972 -0.695476 0.190291 0.223714 0.185543 0.230946 0.192245 0.222247 0.243442 0.207945 0.205692 0.211008 0.236631 0.225612 0.332018 0.236311 0.211168 0.223243 0.210304 0.241740 0.232076 0.332964 0.00000 8.58595179e-02 -3.21500895e-01 -2.93987992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2182 -0.8172 -0.7472 1.1286 -88.5034 -75.4827 -80.6237 0.7829 -9.4048 2.3915 -6.9668 6.0539 0.9129 0.7829 -9.4048 2.3915 -11.5130 -29.1636 1.1204 12.4447 5.0151 -5.0555 5.5516 -11.4923 -5.5218 7.4846 -2747.6942 -1043.1919 -548.7691 12.8866 8.0746 -37.1085 -19.8475 99.6416 -15.5083 -583.0143 -547.4180 -268.6745 -1.8905 23.6380 2.0554 0 -580.7684926 4.106E-9 1.216E-5 -5.1796557,4.5009318,0.6787239,0.5820932,-6.9922293,1.7780537 C01 [X(C11H20O2)] 0.0858595 -0.3215009 -0.293988 @ 0.000018513 0.000000726 -0.000004375 -0.000012433 -0.000015597 0.000012819 0.000010058 -0.000013596 -0.000009217 -0.000008851 -0.000008870 -0.000021210 -0.000004412 0.000073522 0.000006044 -0.000015443 0.000012531 -0.000006189 -0.000003666 0.000000337 0.000010004 0.000001254 -0.000029699 0.000022655 0.000017394 -0.000014979 -0.000010640 -0.000020824 0.000023452 0.000032654 -0.000006754 -0.000011448 -0.000003899 -0.000002526 -0.000002203 -0.000012537 0.000013302 -0.000006384 -0.000014212 -0.000005308 -0.000003690 -0.000002501 0.000007518 -0.000004283 0.000005635 -0.000000097 0.000009948 -0.000007002 0.000003288 -0.000004368 -0.000002589 0.000007796 -0.000014285 -0.000004462 -0.000000440 -0.000004275 -0.000003138 0.000005569 0.000002312 -0.000004045 0.000003003 0.000000858 -0.000008100 -0.000004395 0.000005850 -0.000009825 -0.000001051 0.000001472 0.000004257 0.000005870 -0.000002304 0.000003813 -0.000000668 0.000005347 0.000003860 -0.000009838 -0.000003693 0.000009291 -0.000000920 -0.000003406 -0.000003630 0.000004930 0.000000605 0.000007206 -0.000001037 -0.000002632 0.000001653 -0.000001995 0.000000389 0.000000354 -0.000001834 0.000005405 -0.000000361 -0.000008405 -0.000007754 -0.000000473 0.000012403 0.000010712 0.000008160 164.11649999999997 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000250514 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1160.inp" -scrdir="/scratch/" chk=000250514-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250514 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000196 0.000046 0.086503 0.030132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.0948647391 170 392 170 51 51 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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.725220 0.000000 2.417154 5.964719 0.000000 3.239359 6.316183 1.558455 0.000000 1.497925 4.909366 1.557242 2.703795 0.000000 3.048791 6.520691 2.606116 1.547218 3.165636 0.000000 4.353321 5.768794 2.588108 1.549953 3.467429 2.556934 0.000000 2.474592 5.155441 2.540435 3.998075 1.554033 4.670741 4.648398 0.000000 2.435735 3.537851 2.572971 3.145176 1.481838 3.424013 3.318434 2.469817 0.000000 4.899744 1.493817 5.119383 5.199268 4.198581 5.221411 4.665437 4.881629 2.718980 0.000000 3.507411 2.440832 3.707123 3.995834 2.715296 4.132401 3.769457 3.502227 1.235982 1.483377 0.000000 5.229893 2.484363 5.969392 5.910447 4.954498 5.520774 5.563605 5.782893 3.569758 1.550055 2.491444 0.000000 5.851300 2.391888 5.504681 5.267140 4.977768 5.437038 4.312815 5.767935 3.562885 1.542442 2.495946 2.558049 0.000000 3.346802 6.004917 1.107724 2.175468 2.166957 3.529758 2.677468 2.602017 2.983683 5.340672 4.004765 6.415561 5.574621 0.000000 2.426239 6.906126 1.107923 2.184981 2.118639 2.963151 3.499321 2.790990 3.435809 6.087990 4.636519 6.827886 6.571546 1.781268 0.000000 3.976659 7.381368 2.129625 1.111807 3.551271 2.153682 2.147685 4.667081 4.201007 6.288904 5.090823 7.010280 6.266090 2.527517 2.327436 0.000000 2.729960 7.170405 2.816429 2.203832 3.293734 1.103463 3.524418 4.690670 3.886873 5.932262 4.744337 6.122672 6.344068 3.861146 2.764339 2.531162 0.000000 4.135075 7.176696 3.550180 2.189447 4.240143 1.106922 2.797143 5.743234 4.354926 5.794501 4.893287 6.001818 5.782509 4.350675 3.889060 2.464542 1.797519 0.000000 2.815092 5.658256 2.943580 2.200807 2.964661 1.104240 2.824227 4.516733 2.819029 4.311223 3.323712 4.462690 4.664419 3.863328 3.486182 3.087597 1.776953 1.790677 0.000000 4.225672 4.719230 2.901131 2.205894 3.269466 2.858125 1.103105 4.452415 2.663082 3.586764 2.828041 4.530888 3.227538 3.030834 3.946687 3.085406 3.865385 3.214073 2.681290 0.000000 5.163435 6.454470 3.542718 2.195927 4.459392 2.775996 1.106494 5.720007 4.243140 5.247814 4.549100 5.987409 4.683973 3.703292 4.327358 2.487540 3.799484 2.558512 3.127965 1.787804 0.000000 4.940348 6.042720 2.818789 2.206437 3.833560 3.524096 1.106931 4.713171 3.795161 5.147378 4.267007 6.251060 4.695310 2.454073 3.700965 2.489391 4.380614 3.793802 3.858448 1.786949 1.788352 0.000000 2.731349 4.858783 3.509452 4.871182 2.203755 5.318602 5.481112 1.105245 2.727486 4.773799 3.532860 5.528769 5.888407 3.673446 3.738832 5.628164 5.289966 6.407390 4.978831 5.121446 6.531784 5.632871 0.000000 2.700971 6.258247 2.712077 4.256086 2.179553 4.955099 5.143477 1.104045 3.421520 5.951457 4.537343 6.793227 6.804092 2.774781 2.520425 4.702185 4.775501 6.023064 5.000566 5.154990 6.183514 5.153912 1.794346 0.000000 3.447241 4.939721 2.848034 4.240347 2.207053 5.172988 4.574589 1.104106 2.745050 4.842294 3.588752 5.979229 5.544145 2.473647 3.298408 4.876045 5.371659 6.177034 5.044229 4.354294 5.680325 4.409088 1.789180 1.798735 0.000000 0.992568 5.359646 3.288252 4.083357 2.037120 3.754239 5.035604 2.719681 2.528326 4.639987 3.375466 4.792452 5.795401 4.128460 3.386113 4.905064 3.477388 4.798973 3.269482 4.720990 5.840093 5.652195 2.564850 3.099940 3.715535 0.000000 6.331144 2.687054 6.995472 6.880677 6.010878 6.506880 6.383518 6.770709 4.590243 2.175282 3.436162 1.103711 2.775977 7.376031 7.888951 7.969056 7.156023 6.897567 5.456773 5.318107 6.724665 7.024740 6.479216 7.808470 6.881508 5.873312 0.000000 4.943859 2.778411 6.092351 6.237039 4.875531 5.776200 6.134487 5.563778 3.636924 2.203269 2.746709 1.105344 3.521811 6.610434 6.834118 7.340662 6.200364 6.379910 4.703335 5.160460 6.657220 6.829262 5.126944 6.532994 5.894858 4.325422 1.795098 0.000000 5.060905 3.451245 5.783180 5.479544 4.944449 4.871664 5.183078 6.018876 3.664851 2.202253 2.781057 1.104287 2.836260 6.351676 6.606669 6.541957 5.491242 5.217407 3.797249 4.230391 5.453967 6.011670 5.895538 6.953619 6.310787 4.727242 1.797956 1.788227 0.000000 5.729958 3.378512 5.291620 4.757623 4.975877 4.778551 3.754130 6.011573 3.663016 2.190869 2.786834 2.821678 1.103278 5.475194 6.339981 5.712760 5.752204 4.958225 4.045033 2.725968 3.917875 4.304624 6.252963 6.973033 5.891859 5.781630 3.145147 3.841941 2.652353 0.000000 6.001347 2.627417 5.278259 5.147401 4.900038 5.627136 4.056561 5.521548 3.609103 2.182235 2.737608 3.512926 1.102018 5.132186 6.376313 6.072684 6.556902 6.014374 5.014348 3.048636 4.527867 4.181146 5.754817 6.536905 5.102471 6.054550 3.777927 4.360288 3.846377 1.796651 0.000000 6.851546 2.593625 6.606682 6.344590 6.029272 6.443650 5.340888 6.753739 4.584513 2.169858 3.439010 2.784165 1.103664 6.661144 7.670369 7.331653 7.351687 6.718130 5.629602 4.274964 5.610944 5.696561 6.781586 7.813961 6.503436 6.712532 2.545228 3.788520 3.174864 1.799418 1.791036 0.000000 5.429214 0.992473 5.988929 6.527375 4.746004 6.677778 6.200513 4.817378 3.504235 2.035165 2.580512 2.706641 3.266092 6.089686 6.829419 7.599286 7.193218 7.436328 5.799952 5.201683 6.968084 6.498994 4.328282 5.895755 4.713145 4.933955 3.037150 2.587490 3.720206 4.157863 3.511452 3.533629 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,13,8,11,9,3,4,10,5,2,1/E:(1,2)(3,4)/CRV:6.2,7.2/rA:33OOCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s5;s5;s2;s9s10;s10;s10;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;s12;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9965973 0.4508953 0.3852509 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6615 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.19D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.384181876537 -580.480098441578 -0.095916565042 -580.741297365609 -0.261198924030 -580.760731266687 -0.019433901079 -580.766012106523 -0.005280839836 -580.768244002978 -0.002231896455 -580.768381426328 -0.000137423350 -580.768384469714 -0.000003043386 -580.768454906180 -0.000070436466 -580.768454952532 -0.000000046352 -580.768455061344 -0.000000108811 -580.768455082559 -0.000000021215 -580.768455085703 -0.000000003144 -580.768455085900 -0.000000000197 -580.768455085944 -0.000000000044 -580.768455085929 0.000000000015 -580.768455086 16 5.776857288747e+02 -3.019220460618e+03 1.027671411919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149974. 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= 14535 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= 6.07D-15 1.00D-09 XBig12= 1.98D+02 6.04D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.25D+02 1.83D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 7.24D-01 8.58D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 2.20D-04 1.17D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 8.43D-09 8.26D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 2.86D-13 6.35D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 3.02D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.198 -5.345 122.154 0.951 0.258 109.025 258.273 -15.094 181.984 -5.965 1.745 174.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.400S 2018-02-10T12:35:00.000+01:00 -18.76094 -18.75912 -9.98690 -9.98340 -9.91151 -9.90964 -9.89559 -9.89548 -9.89314 -9.89306 -9.88839 -9.86973 -9.86357 -0.92845 -0.92646 -0.73953 -0.72664 -0.69770 -0.66267 -0.62987 -0.61447 -0.59822 -0.57290 -0.54099 -0.49981 -0.47883 -0.46789 -0.41455 -0.41036 -0.39704 -0.39211 -0.37629 -0.36713 -0.35764 -0.35402 -0.35066 -0.34227 -0.33507 -0.32801 -0.32164 -0.31881 -0.30724 -0.30140 -0.29185 -0.27550 -0.27260 -0.27092 -0.24118 -0.23517 -0.22407 -0.21448 -0.01129 -0.00878 0.04542 0.05580 0.09153 0.10211 0.10606 0.11151 0.11431 0.11503 0.11872 0.12649 0.13308 0.14123 0.14300 0.14663 0.15577 0.16768 0.16876 0.17219 0.17884 0.18222 0.19093 0.19417 0.19760 0.20370 0.21139 0.21360 0.21717 0.22437 0.23174 0.23357 0.25318 0.26284 0.27097 0.27629 0.28179 0.29833 0.30867 0.31180 0.32154 0.34567 0.34706 0.35422 0.36198 0.37831 0.38215 0.38709 0.39422 0.40299 0.40759 0.42468 0.44099 0.44668 0.46409 0.48444 0.49390 0.51529 0.53007 0.53731 0.55545 0.57072 0.60890 0.64569 0.66560 0.68926 0.71292 0.74547 0.80020 0.83454 0.84023 0.84866 0.86092 0.88312 0.89481 0.91703 0.92829 0.94518 0.96579 0.97340 0.99630 1.00100 1.03396 1.05440 1.06141 1.06835 1.07962 1.08884 1.10625 1.12619 1.13153 1.13638 1.13876 1.16349 1.17597 1.19833 1.22849 1.24677 1.28073 1.29499 1.30988 1.34274 1.34634 1.46184 1.67461 1.73101 22.37005 22.53032 22.55978 22.59611 22.62075 22.62757 22.64948 22.66454 22.68160 22.69642 22.90041 41.51597 41.53504 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.453515 -0.442542 -0.425842 -0.031432 0.197090 -0.696359 -0.720044 -0.724688 -0.025971 0.171463 -0.050725 -0.697008 -0.695416 0.190270 0.223660 0.185507 0.230940 0.192257 0.222239 0.243413 0.207929 0.205678 0.211015 0.236639 0.225624 0.332021 0.236322 0.211184 0.223240 0.210286 0.241734 0.232068 0.332963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.121494 -0.109579 -0.011912 0.154075 0.197090 -0.050923 -0.063024 -0.051411 -0.025971 0.171463 -0.050725 -0.026262 -0.011328 0.00000 1.07887066e-01 3.58409559e-01 2.38840542e-01 1.52198480e+02 -5.34451249e+00 1.22153885e+02 9.50762613e-01 2.57971863e-01 1.09024773e+02 -18.2898 -15.9948 -4.5794 -0.0008 -0.0005 -0.0004 5.3596 36.1528 58.9500 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 -15.9543 36.0466 58.9385 75.3906 118.7235 134.0914 173.0669 186.7887 199.0932 205.7749 228.2080 249.6819 253.7082 255.4470 285.1641 290.2970 302.1115 327.0739 345.4848 370.6375 378.1523 394.9963 430.9117 467.5360 510.8002 529.9270 557.9337 590.7952 626.7146 748.3891 785.3784 810.8182 865.5774 890.8743 911.0298 919.7627 926.5758 960.0509 969.9070 994.7963 999.4466 1029.0524 1079.3826 1090.9845 1098.4667 1140.8380 1149.9817 1168.8350 1199.6436 1231.0429 1267.3245 1301.7201 1312.4088 1327.8981 1337.7239 1360.1242 1371.4374 1376.2571 1381.0100 1389.9541 1396.4708 1443.2519 1451.3742 1457.3634 1460.1908 1462.8046 1466.8754 1469.7274 1474.1227 1478.9721 1480.7845 1489.7626 2246.8067 2947.1004 2973.8909 2979.0358 2983.1020 2984.9399 2987.3513 3001.2670 3041.0203 3059.8567 3071.3897 3083.7956 3084.3869 3089.4908 3093.5671 3096.0474 3097.1165 3105.5935 3113.9587 3540.0825 3544.2404 3.2556 2.8867 3.2894 4.1496 2.4677 3.4027 3.3374 1.3121 1.0768 1.8864 1.6213 1.1092 1.1495 1.4969 1.1984 2.6482 1.1418 2.6863 2.3945 2.8191 2.4329 2.3439 2.5645 3.3332 5.5023 4.3838 5.4219 4.1339 3.0941 4.7978 3.4002 3.0650 2.4456 1.7655 1.9571 1.2627 1.5156 1.5086 2.0184 1.6475 1.3934 2.0164 1.6339 1.6773 1.6379 2.1762 2.2220 2.3211 1.9630 2.6784 1.1992 1.7622 1.7573 1.6208 1.5053 1.3396 1.2120 1.2106 1.2018 1.2096 1.2118 1.0770 1.0506 1.0485 1.0443 1.0555 1.0568 1.0629 1.0544 1.0496 1.0517 1.0561 11.9561 1.0810 1.0372 1.0398 1.0371 1.0348 1.0554 1.0346 1.1018 1.0990 1.0985 1.0998 1.0999 1.0982 1.0983 1.1007 1.1010 1.1003 1.1009 1.0659 1.0660 0.0005 0.0022 0.0067 0.0139 0.0205 0.0360 0.0589 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