Gaussian 09 GINC-KIMIK2031 CBGUSER 000138346 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24950.inp" -scrdir="/scratch/" chk=000138346.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138346 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 7 8 20 5 6 7 9 16 17 8 10 11 13 12 18 19 21 22 23 24 25 26 27 28 29 15 30 31 32 33 34 1.3804 1.4322 1.2465 1.3705 1.3706 1.011 1.4996 1.4037 1.3644 1.5307 1.0965 1.0979 1.3774 1.4781 1.4754 1.4297 1.5203 1.0966 1.0968 1.095 1.0935 1.0951 1.0949 1.0947 1.0947 1.0947 1.0945 1.0945 1.5139 1.0954 1.0954 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 7 7 8 5 5 6 4 4 4 9 9 16 4 4 8 3 3 4 3 3 6 5 5 5 12 12 18 6 6 6 21 21 22 7 7 7 24 24 25 9 9 9 27 27 28 1 1 2 1 1 1 15 15 30 14 14 14 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 8 20 20 6 7 7 9 16 17 16 17 17 8 10 10 4 11 11 6 13 13 12 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 15 30 31 30 31 31 32 33 34 33 34 34 117.2533 109.5719 125.312 125.1161 125.7257 125.4127 108.8616 112.3008 110.0554 109.326 110.104 109.2835 105.5422 106.6433 126.986 126.3707 107.0829 121.064 131.8532 107.8403 123.3776 128.7821 111.4907 110.1177 110.0808 109.2126 109.0621 106.753 110.4152 112.612 110.7624 107.7377 108.3656 106.7686 111.908 110.6705 110.3731 107.6416 107.8992 108.2114 110.9991 110.9883 110.2625 108.3337 108.0659 108.0857 121.5439 112.1497 126.3063 109.01 109.3621 109.3589 109.8268 109.8316 109.4355 110.9582 110.595 110.5964 108.854 108.8604 106.8631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 14 14 13 13 13 8 8 20 20 7 7 20 20 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 4 8 8 8 3 3 3 4 4 4 3 3 6 6 5 5 5 18 18 18 19 19 19 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 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 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 14 14 14 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 8 15 30 31 4 11 4 11 6 13 6 13 9 16 17 9 16 17 8 10 8 10 3 11 3 11 12 18 19 12 18 19 12 18 19 3 13 3 13 21 22 23 21 22 23 24 25 26 24 25 26 1 2 1 2 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 -0.001 -179.9633 -179.9985 -59.9112 59.9103 -0.0316 179.9706 -179.9755 0.0268 0.0434 -179.9797 179.9874 -0.0357 -89.9964 33.0436 148.5307 90.0234 -146.9365 -31.4495 -179.9646 -0.0042 0.0183 179.9787 179.9908 -0.0118 0.0078 -179.9948 178.7391 -59.8709 57.5647 55.7264 177.1164 -65.4481 -59.7637 61.6263 179.0619 -0.0373 179.9875 -179.998 0.0268 -111.2227 9.2528 128.7341 68.7302 -170.7943 -51.313 8.7852 128.8416 -111.3948 -171.2119 -51.1555 68.6081 -0.015 -179.9752 179.9568 -0.0034 -60.3276 60.2113 179.9507 177.7577 -61.7034 58.036 61.4385 -178.0225 -58.2831 -179.9969 -59.0923 59.0895 60.203 -178.8924 -60.7107 -60.1977 60.7069 178.8887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7422 LenP2D= 24255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00366 0.00497 0.00582 0.00903 0.01065 0.01141 0.01601 0.01660 0.01697 0.01846 0.01951 0.02055 0.02097 0.02314 0.03572 0.03879 0.04016 0.04875 0.05307 0.05423 0.05489 0.05550 0.05588 0.05658 0.05808 0.06083 0.07242 0.07323 0.07333 0.07360 0.08329 0.09530 0.10975 0.12184 0.12972 0.13585 0.14927 0.15725 0.15984 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16042 0.16085 0.16211 0.16289 0.20470 0.21814 0.22094 0.22301 0.24002 0.24708 0.24937 0.24996 0.25010 0.25055 0.25398 0.26458 0.29206 0.30594 0.30938 0.32272 0.33790 0.33944 0.34018 0.34053 0.34075 0.34194 0.34201 0.34233 0.34234 0.34254 0.34260 0.34272 0.34284 0.34290 0.34298 0.34365 0.34446 0.34914 0.35077 0.35986 0.36909 0.41605 0.41976 0.44898 0.45801 0.46427 0.49056 0.50432 0.56827 0.83334 RFO step: Lambda=-6.93397964D-08. 1 2 3 0.00210088 0.00000314 0.00000000 0.00000230 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.69177 2.81150 2.38240 2.61496 2.65204 1.92643 2.85639 2.71604 2.68083 2.94006 2.09445 2.09471 2.67980 2.84762 2.84185 2.73782 2.91643 2.09418 2.09319 2.09031 2.08548 2.08657 2.08731 2.08811 2.09166 2.09122 2.09134 2.08887 2.88430 2.08885 2.08907 2.08888 2.08619 2.08602 2.01420 1.92008 2.22222 2.14088 2.21384 2.18934 1.87969 1.98216 1.92006 1.91965 1.89264 1.89475 1.84961 1.86763 2.21959 2.19590 1.87959 2.13273 2.27071 1.87778 2.13114 2.27425 1.96390 1.90324 1.90142 1.92029 1.91970 1.85177 1.94218 1.94143 1.94199 1.88719 1.85016 1.89759 1.94534 1.94274 1.94824 1.87732 1.87651 1.86989 1.93672 1.93951 1.94492 1.87722 1.88120 1.88146 2.13503 1.92689 2.22126 1.86702 1.89553 1.89540 1.96077 1.96031 1.88305 1.91711 1.93737 1.93619 1.88908 1.88944 1.89332 0.00178 -3.13975 -3.11735 -0.99719 1.04630 0.00067 3.12524 -3.13866 -0.01409 0.00014 3.13758 3.13959 -0.00615 -1.44835 0.67652 2.70752 1.66295 -2.49537 -0.46436 3.11697 -0.03648 0.00128 3.13102 -3.11735 0.04308 -0.00121 -3.12396 3.13340 -1.01406 0.99973 0.99334 3.12906 -1.14034 -1.00869 1.12703 3.14082 -0.00088 -3.13786 -3.13082 0.01538 -1.94506 0.16042 2.27902 1.18255 -2.99515 -0.87655 0.16770 2.26368 -1.93101 -2.99510 -0.89912 1.18938 0.00378 -3.13774 3.14019 -0.00133 -1.03733 1.05058 -3.13386 3.11979 -1.07549 1.02326 1.08599 -3.10930 -1.01054 3.14132 -1.05335 1.05309 1.06289 -3.13178 -1.02534 -1.06387 1.02465 3.13110 -0.00005 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00023 0.00009 0.00007 -0.00001 0.00001 -0.00002 0.00018 0.00007 0.00003 0.00007 0.00001 0.00001 0.00007 0.00009 0.00006 0.00003 0.00005 0.00003 0.00005 0.00000 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00001 0.00008 0.00007 0.00009 0.00004 0.00000 -0.00001 0.00002 0.00003 -0.00007 0.00004 -0.00004 0.00004 0.00000 0.00012 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 -0.00011 0.00014 0.00004 0.00001 -0.00006 -0.00002 -0.00001 0.00005 0.00002 0.00004 -0.00009 -0.00002 -0.00007 0.00000 0.00007 -0.00021 0.00023 -0.00010 0.00002 0.00011 0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 0.00006 0.00006 0.00011 -0.00004 -0.00008 -0.00001 0.00011 0.00007 0.00010 0.00003 -0.00029 -0.00019 0.00000 -0.00004 -0.00001 0.00001 0.00024 -0.00010 0.00007 0.00146 0.00163 0.00139 0.00021 0.00019 0.00005 0.00003 -0.00004 0.00000 0.00012 0.00016 0.00122 0.00121 0.00119 0.00116 0.00115 0.00113 0.00023 -0.00001 0.00028 0.00004 -0.00025 -0.00023 -0.00030 -0.00028 -0.00008 -0.00007 -0.00014 -0.00006 -0.00005 -0.00013 -0.00005 -0.00004 -0.00012 -0.00015 -0.00019 0.00008 0.00004 -0.00025 -0.00023 0.00002 -0.00053 -0.00051 -0.00026 0.00053 0.00049 0.00053 0.00050 0.00047 0.00051 -0.00008 0.00010 -0.00003 0.00015 -0.00001 -0.00010 -0.00005 -0.00001 -0.00009 -0.00004 0.00006 -0.00002 0.00002 0.00010 -0.00004 0.00023 -0.00009 -0.00023 0.00005 0.00019 0.00005 0.00033 -0.00008 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00008 -0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00004 -0.00004 -0.00004 0.00008 0.00000 0.00006 -0.00006 0.00006 0.00000 -0.00006 0.00005 0.00003 0.00001 -0.00005 -0.00005 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00008 -0.00002 0.00000 0.00006 0.00005 -0.00003 -0.00005 -0.00003 -0.00007 0.00011 -0.00009 0.00015 -0.00005 -0.00004 -0.00001 0.00004 0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00008 0.00012 -0.00004 0.00005 0.00005 -0.00001 0.00006 -0.00003 -0.00011 0.00001 -0.00005 -0.00009 -0.00003 0.00000 0.00015 -0.00009 -0.00006 0.00196 0.00208 0.00197 0.00007 0.00012 -0.00011 -0.00007 -0.00040 -0.00008 -0.00023 0.00009 0.00017 0.00017 0.00020 0.00043 0.00042 0.00045 -0.00031 -0.00006 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-0.00030 0.00038 -0.00015 -0.00002 0.00010 0.00006 0.00003 -0.00001 -0.00003 -0.00007 -0.00001 -0.00005 0.00008 0.00009 0.00003 0.00008 -0.00012 0.00004 0.00016 0.00006 0.00016 0.00000 -0.00040 -0.00018 -0.00005 -0.00013 -0.00004 0.00001 0.00039 -0.00019 0.00000 0.00342 0.00372 0.00336 0.00028 0.00031 -0.00006 -0.00004 -0.00044 -0.00008 -0.00012 0.00025 0.00139 0.00138 0.00138 0.00158 0.00157 0.00158 -0.00008 -0.00007 -0.00025 -0.00023 -0.00018 -0.00020 -0.00002 -0.00004 -0.00002 0.00001 -0.00011 -0.00004 -0.00001 -0.00013 0.00001 0.00004 -0.00008 0.00042 0.00001 0.00040 0.00000 -0.00124 -0.00114 -0.00077 -0.00122 -0.00112 -0.00075 0.00134 0.00129 0.00133 0.00137 0.00132 0.00136 -0.00028 -0.00007 0.00018 0.00039 -0.00018 -0.00032 -0.00025 -0.00015 -0.00029 -0.00022 -0.00012 -0.00025 -0.00019 0.00025 0.00006 0.00043 -0.00006 -0.00026 0.00012 0.00035 0.00015 0.00053 2.69157 2.81127 2.38252 2.61497 2.65202 1.92644 2.85629 2.71619 2.68091 2.94013 2.09453 2.09472 2.67976 2.84766 2.84190 2.73788 2.91639 2.09424 2.09323 2.09037 2.08544 2.08661 2.08735 2.08813 2.09169 2.09126 2.09138 2.08885 2.88436 2.08892 2.08919 2.08896 2.08615 2.08597 2.01431 1.92011 2.22221 2.14086 2.21385 2.18939 1.87964 1.98233 1.92004 1.91962 1.89255 1.89468 1.84963 1.86763 2.21955 2.19593 1.87959 2.13258 2.27086 1.87781 2.13115 2.27421 1.96380 1.90322 1.90147 1.92038 1.91979 1.85166 1.94211 1.94132 1.94192 1.88737 1.84986 1.89797 1.94519 1.94272 1.94834 1.87737 1.87655 1.86988 1.93669 1.93944 1.94491 1.87716 1.88127 1.88155 2.13506 1.92698 2.22115 1.86706 1.89569 1.89545 1.96092 1.96032 1.88265 1.91693 1.93732 1.93606 1.88904 1.88945 1.89372 0.00158 -3.13974 -3.11393 -0.99348 1.04966 0.00096 3.12555 -3.13872 -0.01413 -0.00031 3.13750 3.13948 -0.00590 -1.44696 0.67789 2.70891 1.66453 -2.49380 -0.46279 3.11688 -0.03655 0.00103 3.13079 -3.11753 0.04287 -0.00122 -3.12400 3.13338 -1.01405 0.99962 0.99330 3.12904 -1.14046 -1.00868 1.12707 3.14075 -0.00046 -3.13785 -3.13042 0.01538 -1.94630 0.15929 2.27825 1.18133 -2.99627 -0.87731 0.16903 2.26496 -1.92968 -2.99373 -0.89780 1.19074 0.00350 -3.13781 3.14037 -0.00095 -1.03751 1.05026 -3.13411 3.11964 -1.07578 1.02304 1.08587 -3.10955 -1.01073 3.14157 -1.05329 1.05353 1.06282 -3.13203 -1.02521 -1.06352 1.02481 3.13163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.009672 0.002101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.077254e-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 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 14 13 7 8 20 5 6 7 9 16 17 8 10 11 13 12 18 19 21 22 23 24 25 26 27 28 29 15 30 31 32 33 34 1.4244 1.4878 1.2607 1.3838 1.4034 1.0194 1.5115 1.4373 1.4186 1.5558 1.1083 1.1085 1.4181 1.5069 1.5038 1.4488 1.5433 1.1082 1.1077 1.1061 1.1036 1.1042 1.1046 1.105 1.1069 1.1066 1.1067 1.1054 1.5263 1.1054 1.1055 1.1054 1.104 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A61 13 7 7 8 5 5 6 4 4 4 9 9 16 4 4 8 3 3 4 3 3 6 5 5 5 12 12 18 6 6 6 21 21 22 7 7 7 24 24 25 9 9 9 27 27 28 1 1 2 1 1 1 15 15 30 14 14 14 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 8 20 20 6 7 7 9 16 17 16 17 17 8 10 10 4 11 11 6 13 13 12 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 15 30 31 30 31 31 32 33 34 33 34 34 115.4052 110.0126 127.3238 122.6635 126.8436 125.4399 107.6985 113.5693 110.0112 109.9878 108.44 108.5613 105.9747 107.0071 127.1732 125.8159 107.6927 122.1963 130.1022 107.5891 122.1052 130.3052 112.5233 109.0475 108.9433 110.0248 109.9908 106.0986 111.2789 111.2358 111.2678 108.128 106.0061 108.7236 111.4599 111.311 111.6258 107.5624 107.5164 107.1367 110.9661 111.1258 111.4358 107.5565 107.7846 107.7997 122.3281 110.4029 127.269 106.9725 108.6058 108.5982 112.3437 112.3178 107.8907 109.8422 111.0031 110.9354 108.2362 108.2569 108.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 13 13 13 8 8 20 20 7 7 20 20 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 4 8 8 8 3 3 3 4 4 4 3 3 6 6 5 5 5 18 18 18 19 19 19 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 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 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 13 13 14 14 14 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 8 15 30 31 4 11 4 11 6 13 6 13 9 16 17 9 16 17 8 10 8 10 3 11 3 11 12 18 19 12 18 19 12 18 19 3 13 3 13 21 22 23 21 22 23 24 25 26 24 25 26 1 2 1 2 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 0.1019 -179.8943 -178.611 -57.135 59.9484 0.0385 179.0631 -179.8318 -0.8072 0.0078 179.7701 179.8853 -0.3524 -82.9845 38.7615 155.1296 95.2798 -142.9742 -26.6061 178.5892 -2.0901 0.0735 179.3942 -178.6111 2.4681 -0.0691 -178.99 179.5308 -58.1016 57.2803 56.9141 179.2817 -65.3364 -57.7936 64.574 179.9559 -0.0502 -179.7861 -179.3827 0.8814 -111.4437 9.1917 130.5784 67.7553 -171.6094 -50.2227 9.6084 129.6991 -110.6388 -171.6066 -51.5159 68.1463 0.2168 -179.7791 179.9196 -0.0763 -59.4344 60.1935 -179.5567 178.751 -61.6211 58.6287 62.2224 -178.1496 -57.8999 179.9841 -60.3525 60.3378 60.8989 -179.4377 -58.7474 -60.9551 58.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293349 0.000000 2.707511 3.627039 0.000000 4.499084 4.355081 2.199677 0.000000 5.987119 5.610797 3.655235 1.499629 0.000000 3.666751 3.031290 2.220893 1.403731 2.584121 0.000000 4.061367 4.626606 1.370517 1.364420 2.545944 2.251767 0.000000 2.331875 2.389206 1.370596 2.230494 3.685970 1.377359 2.239499 0.000000 6.716187 6.288550 4.458406 2.516791 1.530743 3.422725 3.389244 4.487576 0.000000 4.496700 3.045578 3.656946 2.579086 3.168827 1.478078 3.685782 2.548798 3.816874 0.000000 5.109594 6.020489 2.478312 2.593252 3.220203 3.707689 1.475438 3.639017 3.872731 5.102736 0.000000 8.196130 7.639146 5.903580 3.861215 2.521820 4.765531 4.747016 5.926060 1.520291 4.913321 5.014603 0.000000 1.380357 1.246504 2.465516 3.633741 5.044450 2.531427 3.608503 1.429721 5.779829 3.150297 4.921872 7.212415 0.000000 1.432220 2.696578 4.138997 5.873043 7.343214 4.911318 5.493264 3.657679 8.041489 5.493610 6.518633 9.516946 2.401510 0.000000 2.399103 4.186583 4.816354 6.822657 8.321499 6.065115 6.178321 4.718022 9.014206 6.838701 6.940640 10.513829 3.688897 1.513903 0.000000 6.356960 5.633235 4.294097 2.139856 1.096500 2.767009 3.365459 4.039877 2.167797 2.872737 4.177853 2.737704 5.270416 7.637005 8.733999 0.000000 6.520220 6.404778 3.996471 2.131665 1.097890 3.403289 2.717687 4.317438 2.158365 4.137759 2.914391 2.757249 5.720450 7.916325 8.770842 1.747228 0.000000 6.680107 6.588061 4.314577 2.772474 2.168073 3.814169 3.213919 4.614941 1.096638 4.495506 3.390466 2.147364 5.925337 8.030339 8.858583 3.075541 2.505036 0.000000 6.477667 5.796088 4.557724 2.754199 2.167750 3.221956 3.753685 4.316186 1.096831 3.332255 4.510400 2.145579 5.448298 7.710163 8.778467 2.541194 3.069591 1.760419 0.000000 2.469048 4.006802 1.010988 3.175350 4.587694 3.194991 2.121843 2.120092 5.339595 4.588663 2.751440 6.782200 2.763191 3.820964 4.198994 5.269918 4.815572 5.063297 5.463511 0.000000 4.611299 2.978141 4.100806 3.233893 3.817253 2.124353 4.250376 2.936452 4.699822 1.095003 5.660599 5.685365 3.277641 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1.260710 2.495947 3.721686 5.154652 2.601523 3.659835 1.448790 5.876711 3.239225 5.004179 7.352145 0.000000 1.487779 2.751037 4.182473 6.000178 7.490791 5.035919 5.555321 3.727366 8.188469 5.651610 6.596332 9.701629 2.461877 0.000000 2.422572 4.246798 4.825962 6.915489 8.426853 6.167904 6.195247 4.771402 9.143992 6.982854 6.962888 10.669764 3.743837 1.526307 0.000000 6.488235 5.842089 4.374322 2.158640 1.108334 2.848952 3.421244 4.145806 2.177115 3.004789 4.201987 2.781937 5.419631 7.829928 8.878474 0.000000 6.613916 6.587117 4.066128 2.158449 1.108475 3.486725 2.761980 4.418470 2.178809 4.263545 2.909393 2.790862 5.851001 8.071041 8.869289 1.770128 0.000000 6.716645 6.626065 4.402207 2.800506 2.184948 3.799413 3.338069 4.648359 1.108192 4.460292 3.602968 2.186590 5.957171 8.104801 8.925043 3.090220 2.531931 0.000000 6.580421 5.873747 4.677613 2.792364 2.183202 3.213173 3.892702 4.378120 1.107668 3.268552 4.703126 2.185762 5.521628 7.851964 8.921562 2.533464 3.090083 1.770812 0.000000 2.386361 4.008328 1.019422 3.254938 4.677166 3.249392 2.159784 2.133780 5.487997 4.661678 2.840992 6.943621 2.748476 3.794240 4.143039 5.361652 4.907702 5.193075 5.613232 0.000000 4.740508 3.100006 4.190410 3.308693 3.928219 2.168895 4.349745 2.997480 4.734560 1.106144 5.779107 5.782511 3.369086 5.640167 7.009133 3.473426 4.824119 5.428426 4.265241 5.044115 0.000000 5.646927 4.258170 4.424390 2.782944 2.843526 2.166409 4.130619 3.494154 3.224823 1.103588 5.429012 4.154762 4.301004 6.732375 8.038062 2.385433 3.894049 4.052313 2.629449 5.410813 1.789162 0.000000 4.541059 2.800736 4.149388 3.407154 4.097452 2.167249 4.399109 2.891287 4.367732 1.104166 5.862147 5.559728 3.148411 5.395090 6.798555 3.960247 5.153424 4.884471 3.592603 4.977009 1.765303 1.794270 0.000000 4.933921 6.327123 2.655478 3.521870 4.324115 4.435340 2.167254 4.023920 5.017744 5.925124 1.104556 6.182430 5.111851 6.318058 6.452523 5.257896 4.013863 4.459102 5.598376 2.549690 6.466982 6.279951 6.472344 0.000000 5.917861 6.776706 3.309822 2.965642 3.189346 4.231338 2.165722 4.373275 3.576655 5.552538 1.104980 4.565687 5.703125 7.377920 7.772718 4.240722 2.768910 2.928559 4.342535 3.685585 6.261915 5.600685 6.152065 1.782580 0.000000 5.760257 6.696237 3.208882 3.064130 3.420738 4.260022 2.171079 4.310902 4.437379 5.604287 1.106859 5.347615 5.602239 7.207022 7.557299 4.194579 2.783247 4.173890 5.218106 3.521070 6.026756 5.752667 6.399074 1.783571 1.779570 0.000000 8.644514 7.875268 6.473260 4.245927 2.837299 4.977212 5.383672 6.301727 2.197411 4.842908 5.821643 1.106626 7.550308 9.973688 11.038202 2.587459 3.147835 3.111248 2.553756 7.436024 5.497262 3.871064 5.467339 6.885911 5.373316 5.896341 0.000000 8.754352 8.460200 6.281011 4.257456 2.845757 5.382744 5.000075 6.499099 2.199480 5.726372 4.973812 1.106690 7.881804 10.180157 11.045736 3.146431 2.606330 2.553052 3.111843 7.126938 6.454373 4.960888 6.400923 5.994027 4.306608 4.995524 1.785563 0.000000 8.951290 8.395024 6.747274 4.759950 3.542522 5.573551 5.654475 6.733801 2.202399 5.643955 5.903810 1.105380 7.980212 10.284629 11.254193 3.798907 3.809730 2.537938 2.532584 7.622710 6.516308 4.797048 6.046655 6.852583 5.185184 6.202122 1.787104 1.787327 0.000000 2.117721 2.667855 4.667057 6.298294 7.751399 5.229457 5.994608 4.037161 8.568941 5.660266 7.110380 10.037277 2.701889 1.105373 2.198690 7.946056 8.345768 8.615132 8.216190 4.395514 5.434730 6.762601 5.451813 6.924957 7.956671 7.599905 10.196837 10.528789 10.681945 0.000000 2.117710 2.707446 4.662688 6.305107 7.752547 5.245759 5.990561 4.048566 8.268294 5.692562 7.103038 9.783694 2.722634 1.105489 2.198457 8.093424 8.436861 8.172682 7.804530 4.382886 5.776949 6.751980 5.228077 6.870615 7.769760 7.815824 10.061545 10.355701 10.268596 1.787385 0.000000 3.394277 4.879659 5.905942 7.949574 9.459471 7.120112 7.281637 5.751781 10.156989 7.814392 8.068261 11.685567 4.600026 2.167221 1.105389 9.870383 9.935203 9.955757 9.878311 5.246353 7.778437 8.891359 7.547602 7.548286 8.872620 8.655222 12.027841 12.096618 12.251004 2.546132 2.546168 0.000000 2.681090 4.688982 4.742470 6.893620 8.386034 6.280370 6.061082 4.881192 8.971144 7.211078 6.698815 10.506332 4.036488 2.180872 1.103962 8.958146 8.800031 8.625559 8.774154 3.972976 7.399307 8.214660 6.996737 6.090437 7.412209 7.397341 10.975983 10.860592 11.020998 3.114585 2.548950 1.790076 0.000000 2.679917 4.665209 4.745626 6.886239 8.383850 6.265591 6.063978 4.870555 9.248529 7.184462 6.705592 10.742335 4.021380 2.179953 1.103874 8.823788 8.711425 9.045797 9.142031 3.985811 7.133627 8.222321 7.164821 6.150869 7.607363 7.167265 11.099325 11.025062 11.406946 2.548447 3.113778 1.790239 1.791590 0.000000 1.2064453 0.2687560 0.2284580 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7385 LenP2D= 24003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.600176534881 -672.597446160902 0.002730373979 -672.858087979116 -0.260641818215 -672.848021608999 0.010066370117 -672.982401802014 -0.134380193015 -673.008106998886 -0.025705196872 -673.009268763570 -0.001161764684 -673.009516027046 -0.000247263476 -673.009523869685 -0.000007842639 -673.009579760234 -0.000055890549 -673.009579916988 -0.000000156754 -673.009580215461 -0.000000298474 -673.009580272785 -0.000000057324 -673.009580334796 -0.000000062011 -673.009580336177 -0.000000001381 -673.009580336247 -0.000000000070 -673.009580336225 0.000000000022 -673.009580336241 -0.000000000016 -673.009580336 18 6.707936691551e+02 -3.588820978048e+03 1.235169373949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97446621e-01 1.44450890e+00 -7.51751902e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008621139 0.031152265 -0.000464611 0.004677042 -0.024990467 0.000675464 0.008428863 0.023583737 -0.002135857 -0.040357488 -0.022005736 0.009615526 0.006541837 0.004391106 0.000725678 -0.010875993 -0.018897155 0.000450712 0.017175020 0.028094362 -0.005054293 0.025556765 -0.004271392 -0.002406038 -0.003550032 -0.002403003 0.000244153 -0.002437641 -0.009851641 -0.001368839 -0.005105607 0.005826930 0.000538517 -0.004776614 -0.000611097 -0.003963426 -0.004573688 -0.003074902 0.000510645 0.022581484 -0.005874792 -0.002146955 -0.005378723 0.008058466 0.000209456 -0.001852716 -0.006346604 0.002215160 -0.004637052 0.005306791 0.002615505 0.003173915 0.005759013 -0.003695725 0.005137885 -0.003998895 -0.003078510 0.006986366 0.002397731 -0.000929762 0.004179480 -0.005911999 0.003591824 -0.007559691 0.000561300 0.000975629 0.005571909 -0.004633405 -0.001287911 0.003882365 0.004236216 -0.001168122 -0.005940915 0.002638827 -0.003022189 -0.004504975 0.004764663 0.005797224 -0.001978322 -0.005738532 0.004144836 -0.004338551 0.004849743 0.004139930 -0.005748633 -0.001173657 -0.005354707 0.000849147 -0.007567147 0.003625355 0.000195798 -0.007845750 -0.003064586 0.005990056 -0.002570690 -0.000516464 0.000004754 0.002799554 -0.006325424 0.001305094 0.003346158 0.005907806 0.040357488 0.009297442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.024023428378 -673.024032815033 -0.000009386654 -673.024032562979 0.000000252053 -673.024032850357 -0.000000287378 -673.024032860850 -0.000000010492 -673.024032862138 -0.000000001289 -673.024032862251 -0.000000000113 -673.024032862255 -0.000000000004 -673.024032862280 -0.000000000025 -673.024032862 9 6.696307705297e+02 -3.551026532545e+03 1.217031803586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787579 -18.738575 -14.039927 -10.011404 -9.947331 -9.937913 -9.924729 -9.907430 -9.902506 -9.893740 -9.892341 -9.891860 -9.889811 -9.880488 -9.879012 -0.982785 -0.907943 -0.896167 -0.733511 -0.714859 -0.696875 -0.687128 -0.642826 -0.627073 -0.614890 -0.566389 -0.531853 -0.523209 -0.497952 -0.483800 -0.472531 -0.424923 -0.422668 -0.397987 -0.394888 -0.384330 -0.379794 -0.371895 -0.370122 -0.362108 -0.355992 -0.347375 -0.346755 -0.344247 -0.335148 -0.327498 -0.325304 -0.308357 -0.305077 -0.296411 -0.293860 -0.290603 -0.278131 -0.239353 -0.211928 -0.200519 -0.181363 -0.054847 0.022765 0.053699 0.069766 0.073781 0.084321 0.091307 0.098619 0.104419 0.111160 0.114819 0.127788 0.137156 0.144201 0.146018 0.154653 0.159101 0.166729 0.167621 0.169279 0.173429 0.177624 0.181469 0.189076 0.193328 0.195207 0.204415 0.204868 0.212184 0.223077 0.235037 0.243273 0.250111 0.256745 0.258153 0.264067 0.272894 0.275036 0.277647 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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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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|34 H 1S|2S 1.13239 0.85932 0.94526 0.90801 0.98175 1.16007 1.27294 0.19631 0.38596 0.48332 1.13252 0.85918 0.97342 0.86234 1.27946 1.05186 1.04577 0.42676 0.23364 0.39614 1.15916 0.83109 0.83117 0.73073 0.99986 0.99148 1.12393 0.14391 0.18272 0.44806 1.17431 0.81396 0.74179 0.44168 0.90167 0.88005 0.83074 -0.13495 -0.08816 0.23166 1.17425 0.81416 0.71861 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0.26762 0.50757 0.24801 0.50675 0.24540 0.51073 0.27814 0.51103 0.28034 0.51121 0.26649 0.51317 0.26111 0.51348 0.26210 0.50764 0.28032 0.50924 0.26566 0.50919 0.26522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.325322 -0.261095 -0.442105 0.207251 -0.539081 0.136956 0.211863 0.063177 -0.361941 -0.800021 -0.795666 -0.688704 0.157985 -0.207459 -0.679352 0.205351 0.197777 0.202318 0.210842 0.329723 0.242130 0.215202 0.250348 0.222628 0.244414 0.247846 0.211138 0.208627 0.222299 0.225713 0.224425 0.212045 0.225106 0.225585 0.00000 -2.30169155e-01 1.42209048e+00 -4.91096986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5850 3.6146 -0.1248 3.6638 -79.4460 -89.4518 -92.3046 5.4706 -1.4997 -0.0198 7.6214 -2.3843 -5.2371 5.4706 -1.4997 -0.0198 83.8884 26.5598 3.8536 -13.9206 14.1726 -3.5741 9.6387 -3.1253 3.7787 -0.2267 -4808.7687 -1124.0609 -233.7492 -41.0063 -28.3636 -7.5500 -4.6013 0.6438 -4.3195 -1070.1651 -882.9525 -219.5974 1.3803 -6.7916 -19.1091 0 -673.0240329 3.222E-9 2.733E-5 5.6663529,-1.7726736,-3.8936793,4.0672205,-1.1149601,-0.014744 C01 [X(C12H19N1O2)] -0.2301692 1.4220905 -0.0491097 @ -0.000027864 -0.000041898 -0.000035935 0.000009041 -0.000055219 -0.000003728 -0.000053509 0.000011732 0.000043588 -0.000062430 -0.000051558 0.000001708 0.000056486 0.000040434 0.000019017 0.000040866 0.000033381 0.000017071 0.000047576 0.000015680 -0.000037446 -0.000021210 -0.000027804 -0.000027113 -0.000057769 -0.000010824 -0.000016608 -0.000069286 -0.000026238 -0.000015521 -0.000003409 0.000006545 -0.000000130 0.000012738 -0.000002298 -0.000015664 0.000025143 0.000113740 0.000034512 0.000005220 0.000062995 0.000028347 -0.000044360 0.000063893 0.000008707 -0.000004958 -0.000015911 -0.000003960 -0.000004615 -0.000003619 -0.000003777 0.000010404 -0.000000190 -0.000010622 0.000012460 -0.000001918 -0.000000510 0.000010832 -0.000007088 0.000001787 0.000032269 -0.000005499 -0.000002967 0.000010335 0.000025128 0.000013619 0.000026787 0.000003753 0.000006954 0.000007453 -0.000003765 -0.000008706 -0.000008860 -0.000007733 0.000004335 0.000003222 0.000000419 0.000002096 0.000000961 -0.000002971 0.000007292 0.000004517 0.000002513 0.000010702 0.000008227 0.000001449 0.000005085 -0.000003452 -0.000033789 -0.000009320 0.000004984 -0.000020307 -0.000007226 0.000015987 -0.000008115 -0.000003382 0.000008683 -0.000026239 -0.000003234 0.000007530 -0.000028679 0.000001030 190.13389999999993 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138346 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11926.inp" -scrdir="/scratch/" chk=000138346-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 000138346 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000031 0.058306 0.015212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.603199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.3399083709 188 436 188 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353513 0.000000 2.695222 3.681769 0.000000 4.572815 4.476525 2.262864 0.000000 6.077858 5.766333 3.724953 1.511536 0.000000 3.746255 3.130502 2.276687 1.437268 2.637398 0.000000 4.067770 4.712145 1.383776 1.418633 2.604615 2.306073 0.000000 2.359421 2.429093 1.403400 2.295431 3.767061 1.418087 2.283324 0.000000 6.818052 6.404435 4.576165 2.566312 1.555813 3.453797 3.523073 4.571205 0.000000 4.615857 3.168236 3.737933 2.636996 3.254449 1.506894 3.773148 2.604354 3.829925 0.000000 5.134505 6.133098 2.528628 2.650005 3.265213 3.784713 1.503841 3.717277 4.043050 5.210582 0.000000 8.330677 7.811281 6.037138 3.933434 2.577184 4.843093 4.884404 6.045502 1.543307 4.989036 5.163238 0.000000 1.424424 1.260710 2.495946 3.721686 5.154652 2.601523 3.659835 1.448790 5.876711 3.239224 5.004179 7.352146 0.000000 1.487779 2.751036 4.182473 6.000179 7.490791 5.035919 5.555320 3.727366 8.188468 5.651609 6.596333 9.701630 2.461877 0.000000 2.422572 4.246798 4.825963 6.915490 8.426854 6.167904 6.195248 4.771403 9.143992 6.982854 6.962889 10.669765 3.743837 1.526307 0.000000 6.488235 5.842089 4.374323 2.158640 1.108334 2.848952 3.421244 4.145806 2.177116 3.004790 4.201987 2.781938 5.419631 7.829928 8.878475 0.000000 6.613917 6.587117 4.066128 2.158449 1.108476 3.486725 2.761980 4.418470 2.178809 4.263545 2.909393 2.790862 5.851001 8.071041 8.869290 1.770128 0.000000 6.716645 6.626065 4.402207 2.800506 2.184948 3.799413 3.338069 4.648359 1.108192 4.460292 3.602968 2.186590 5.957171 8.104801 8.925043 3.090220 2.531931 0.000000 6.580421 5.873747 4.677613 2.792363 2.183202 3.213173 3.892702 4.378120 1.107667 3.268553 4.703127 2.185762 5.521628 7.851965 8.921562 2.533464 3.090083 1.770812 0.000000 2.386361 4.008327 1.019422 3.254939 4.677167 3.249393 2.159784 2.133780 5.487997 4.661678 2.840992 6.943622 2.748476 3.794240 4.143039 5.361652 4.907703 5.193075 5.613232 0.000000 4.740508 3.100007 4.190410 3.308693 3.928219 2.168895 4.349745 2.997480 4.734560 1.106144 5.779108 5.782511 3.369086 5.640167 7.009133 3.473427 4.824120 5.428426 4.265242 5.044116 0.000000 5.646927 4.258170 4.424390 2.782944 2.843526 2.166409 4.130619 3.494154 3.224822 1.103589 5.429013 4.154763 4.301004 6.732375 8.038062 2.385433 3.894050 4.052313 2.629449 5.410813 1.789162 0.000000 4.541059 2.800736 4.149387 3.407154 4.097452 2.167249 4.399109 2.891287 4.367731 1.104165 5.862147 5.559728 3.148411 5.395090 6.798555 3.960248 5.153424 4.884470 3.592603 4.977009 1.765303 1.794269 0.000000 4.933921 6.327123 2.655479 3.521870 4.324115 4.435340 2.167254 4.023920 5.017744 5.925124 1.104556 6.182430 5.111851 6.318058 6.452524 5.257896 4.013863 4.459101 5.598376 2.549690 6.466982 6.279952 6.472343 0.000000 5.917861 6.776706 3.309822 2.965642 3.189346 4.231337 2.165722 4.373275 3.576655 5.552538 1.104980 4.565687 5.703125 7.377920 7.772719 4.240722 2.768910 2.928559 4.342535 3.685585 6.261915 5.600684 6.152064 1.782580 0.000000 5.760257 6.696237 3.208882 3.064130 3.420738 4.260022 2.171079 4.310901 4.437380 5.604287 1.106859 5.347616 5.602238 7.207022 7.557300 4.194578 2.783247 4.173890 5.218106 3.521070 6.026756 5.752667 6.399074 1.783571 1.779571 0.000000 8.644515 7.875268 6.473260 4.245926 2.837299 4.977212 5.383672 6.301727 2.197411 4.842908 5.821644 1.106627 7.550308 9.973688 11.038202 2.587459 3.147836 3.111248 2.553756 7.436025 5.497262 3.871064 5.467338 6.885911 5.373316 5.896342 0.000000 8.754352 8.460200 6.281012 4.257455 2.845757 5.382744 5.000076 6.499098 2.199481 5.726372 4.973812 1.106690 7.881804 10.180157 11.045737 3.146431 2.606330 2.553052 3.111842 7.126938 6.454373 4.960888 6.400923 5.994027 4.306608 4.995524 1.785563 0.000000 8.951290 8.395024 6.747274 4.759949 3.542522 5.573551 5.654476 6.733800 2.202399 5.643955 5.903810 1.105380 7.980212 10.284629 11.254193 3.798907 3.809731 2.537938 2.532584 7.622710 6.516308 4.797048 6.046655 6.852583 5.185184 6.202123 1.787104 1.787327 0.000000 2.117721 2.667855 4.667057 6.298294 7.751399 5.229458 5.994607 4.037162 8.568941 5.660265 7.110380 10.037277 2.701889 1.105374 2.198690 7.946056 8.345768 8.615132 8.216190 4.395514 5.434730 6.762601 5.451813 6.924958 7.956671 7.599905 10.196837 10.528789 10.681944 0.000000 2.117709 2.707446 4.662688 6.305108 7.752547 5.245760 5.990560 4.048566 8.268294 5.692562 7.103038 9.783695 2.722634 1.105489 2.198456 8.093425 8.436861 8.172683 7.804530 4.382886 5.776949 6.751980 5.228077 6.870615 7.769760 7.815823 10.061545 10.355701 10.268596 1.787385 0.000000 3.394277 4.879659 5.905942 7.949574 9.459471 7.120112 7.281637 5.751781 10.156989 7.814392 8.068262 11.685567 4.600026 2.167221 1.105389 9.870383 9.935203 9.955757 9.878311 5.246353 7.778437 8.891359 7.547602 7.548286 8.872620 8.655222 12.027841 12.096618 12.251004 2.546132 2.546167 0.000000 2.681090 4.688982 4.742470 6.893621 8.386034 6.280371 6.061082 4.881193 8.971144 7.211079 6.698816 10.506333 4.036488 2.180872 1.103962 8.958147 8.800031 8.625560 8.774155 3.972976 7.399308 8.214660 6.996737 6.090438 7.412209 7.397341 10.975984 10.860592 11.020998 3.114585 2.548950 1.790076 0.000000 2.679917 4.665209 4.745626 6.886240 8.383850 6.265591 6.063977 4.870555 9.248528 7.184462 6.705592 10.742335 4.021380 2.179954 1.103875 8.823788 8.711425 9.045797 9.142031 3.985811 7.133627 8.222321 7.164821 6.150869 7.607363 7.167265 11.099325 11.025062 11.406945 2.548447 3.113777 1.790239 1.791590 0.000000 C12H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:12,15,10,11,9,14,5,6,7,4,8,13,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:34OO1NC3CC3C3C3CCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3s6;s5;s6;s7;s9;s1s2s8;s1;s14;s5;s5;s9;s9;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2064453 0.2687559 0.2284580 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= 8256 NPrTT= 41413 LenC2= 7385 LenP2D= 24003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.05D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.643331067420 -672.600678727580 0.042652339840 -672.858316753085 -0.257638025505 -672.838936817046 0.019379936039 -672.978837577428 -0.139900760382 -673.022687841998 -0.043850264570 -673.023583192106 -0.000895350108 -673.023937159194 -0.000353967088 -673.023952233500 -0.000015074306 -673.024028134950 -0.000075901449 -673.024028018436 0.000000116514 -673.024028646583 -0.000000628148 -673.024028678554 -0.000000031970 -673.024028708691 -0.000000030137 -673.024028710603 -0.000000001912 -673.024028710859 -0.000000000256 -673.024028710870 -0.000000000011 -673.024028710872 -0.000000000001 -673.024028711 18 6.696307853335e+02 -3.551026502573e+03 1.217031780158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209758. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 3.52D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.31D+02 3.20D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.87D-01 5.80D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 1.61D-04 9.92D-04. 53 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 8.65D-09 8.15D-06. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 4.67D-13 8.05D-08. 2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.04D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.13D-15 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.803 9.343 152.398 -5.289 0.532 94.540 324.934 38.155 298.230 -16.222 1.456 152.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1796S 2017-07-12T16:03:31.000+02:00 -18.78758 -18.73857 -14.03993 -10.01141 -9.94733 -9.93791 -9.92473 -9.90743 -9.90251 -9.89374 -9.89234 -9.89186 -9.88981 -9.88049 -9.87901 -0.98279 -0.90794 -0.89617 -0.73351 -0.71486 -0.69688 -0.68713 -0.64283 -0.62707 -0.61489 -0.56639 -0.53185 -0.52321 -0.49795 -0.48380 -0.47253 -0.42492 -0.42267 -0.39799 -0.39489 -0.38433 -0.37979 -0.37189 -0.37012 -0.36211 -0.35599 -0.34737 -0.34676 -0.34425 -0.33515 -0.32750 -0.32530 -0.30836 -0.30508 -0.29641 -0.29386 -0.29060 -0.27813 -0.23935 -0.21193 -0.20052 -0.18136 -0.05485 0.02277 0.05370 0.06977 0.07378 0.08432 0.09131 0.09862 0.10442 0.11116 0.11482 0.12779 0.13716 0.14420 0.14602 0.15465 0.15910 0.16673 0.16762 0.16928 0.17343 0.17762 0.18147 0.18908 0.19333 0.19521 0.20441 0.20487 0.21218 0.22308 0.23504 0.24328 0.25011 0.25675 0.25815 0.26407 0.27289 0.27504 0.27765 0.27837 0.28857 0.29517 0.30853 0.31096 0.31484 0.32504 0.32628 0.34555 0.34866 0.36280 0.37226 0.37790 0.38775 0.39440 0.39993 0.41444 0.43061 0.44007 0.45022 0.46288 0.47444 0.48100 0.50372 0.51905 0.52655 0.52954 0.54287 0.56210 0.58148 0.59149 0.60720 0.65623 0.69849 0.73627 0.74650 0.76224 0.77049 0.80789 0.83601 0.85392 0.85900 0.87944 0.88839 0.90637 0.92353 0.93173 0.94577 0.96431 0.98888 1.01227 1.02508 1.04790 1.05321 1.06070 1.06704 1.07204 1.07734 1.08497 1.08833 1.10288 1.11310 1.13045 1.15225 1.15691 1.17215 1.20312 1.25588 1.26702 1.27021 1.30526 1.31152 1.33763 1.43651 1.47853 1.70666 1.76175 22.33995 22.49509 22.50545 22.55692 22.59598 22.62201 22.63164 22.65291 22.66106 22.68036 22.71033 22.81595 31.50362 41.53461 41.57168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.325328 -0.261100 -0.442118 0.207262 -0.539067 0.136998 0.211853 0.063173 -0.361965 -0.800019 -0.795641 -0.688699 0.157994 -0.207480 -0.679371 0.205344 0.197772 0.202320 0.210842 0.329727 0.242127 0.215196 0.250341 0.222627 0.244407 0.247842 0.211136 0.208626 0.222297 0.225716 0.224430 0.212053 0.225111 0.225591 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 O O N C C C C C C C C C C C C -0.325328 -0.261100 -0.112391 0.207262 -0.135950 0.136998 0.211853 0.063173 0.051196 -0.092354 -0.080765 -0.046639 0.157994 0.242666 -0.016616 0.00000 2.00954024e-01 1.42592672e+00 6.35871139e-02 2.11802551e+02 9.34256023e+00 1.52397660e+02 -5.28856037e+00 5.32147018e-01 9.45396789e+01 -76.8931 -38.2649 -7.0501 -0.0002 0.0002 0.0003 3.9289 13.3327 29.2975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.8467 -37.8567 29.0254 47.2280 54.8340 81.8436 89.7475 93.8148 104.3316 160.4967 175.1753 201.4318 220.3022 239.6291 252.2181 264.4476 271.9809 328.3109 334.3313 359.0485 404.2276 432.4395 550.0842 570.0476 616.0556 643.9501 680.3223 722.0184 727.0312 738.1745 750.8292 798.8122 803.5352 841.1039 873.6445 888.0857 972.4261 994.7157 1001.2203 1034.4543 1038.0562 1040.9028 1048.2470 1095.2656 1110.3919 1122.8395 1137.3104 1167.2533 1212.6018 1228.7689 1244.6881 1246.7385 1284.5339 1288.1855 1337.0830 1343.7983 1362.0841 1387.7074 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