Gaussian 09 GINC-KIMIK2035 CBGUSER 000223946 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22428.inp" -scrdir="/scratch/" chk=000223946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223946 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 16 16 16 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 13 10 15 15 35 36 6 8 10 16 7 17 18 9 19 20 11 21 22 12 23 24 25 26 27 28 29 30 14 15 31 32 33 34 1.378 1.4621 1.2114 1.2173 1.3881 1.0084 1.0148 1.5386 1.541 1.5164 1.1228 1.5336 1.1083 1.1098 1.5351 1.1076 1.1078 1.5245 1.1098 1.1088 1.5267 1.1082 1.1077 1.0973 1.0968 1.0972 1.096 1.0962 1.0961 1.5138 1.5468 1.1144 1.0967 1.1031 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 10 15 15 35 6 6 6 8 8 10 5 5 5 7 7 17 6 6 6 9 9 19 5 5 5 11 11 21 7 7 7 12 12 23 1 1 2 8 8 8 25 25 26 9 9 9 28 28 29 1 1 1 14 14 15 13 13 13 32 32 33 3 3 4 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 35 36 36 8 10 16 10 16 16 7 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 5 5 25 26 27 26 27 27 28 29 30 29 30 30 14 15 31 15 31 31 32 33 34 33 34 34 4 13 13 119.1687 119.8306 122.9892 116.8689 111.7395 108.9607 109.4509 108.617 109.0914 108.9352 111.9961 109.1489 109.9129 109.7272 110.1643 105.6922 111.2766 110.1294 110.2204 109.8043 109.6656 105.5892 112.1261 109.8738 108.9965 110.1165 109.7055 105.8209 111.5939 109.8788 109.9748 109.6704 109.6904 105.8717 121.1472 108.5129 130.3368 112.1523 111.1122 111.9518 107.1238 106.9784 107.232 111.7211 111.6723 111.1486 107.3845 107.3594 107.3154 104.1444 107.8829 108.6771 111.6008 112.8663 111.2665 111.4694 111.1252 111.2677 107.4178 108.7316 106.6238 120.7907 124.0007 115.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 10 10 10 35 35 36 36 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 8 8 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 15 15 15 31 31 31 1 1 14 14 31 31 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 5 14 15 31 3 13 3 13 7 17 18 7 17 18 7 17 18 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 -2.6616 177.9108 -155.6473 85.652 -35.1036 -3.3201 178.8552 -176.7076 5.4677 -170.2467 -48.5361 66.9507 69.7271 -168.5623 -53.0755 -49.2993 72.4113 -172.1018 173.118 -64.0788 51.4545 -66.6543 56.1489 171.6823 51.9618 174.765 -69.7016 -119.7287 60.914 118.3336 -61.0237 -0.381 -179.7383 -179.9119 58.0842 -58.0213 58.71 -63.2939 -179.3994 -57.252 -179.2559 64.6387 -179.7216 58.4033 -57.7547 -57.5294 -179.4044 64.4375 58.0662 -63.8088 -179.9669 61.3253 -178.8087 -58.9409 -61.3405 58.5254 178.3933 -177.4183 -57.5523 62.3156 60.0692 -60.2218 179.9681 -177.9355 61.7734 -58.0366 -62.0615 177.6474 57.8374 55.3364 -64.4513 176.8958 171.4641 51.6764 -66.9765 -62.3538 177.8585 59.2056 106.2671 -75.987 -7.5566 170.1893 -134.6114 43.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8030 LenP2D= 26009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.12D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00277 0.00291 0.00306 0.00407 0.00430 0.00446 0.00542 0.00572 0.01491 0.01858 0.02188 0.03344 0.03405 0.03463 0.03500 0.03661 0.04026 0.04270 0.04496 0.04615 0.04768 0.04787 0.04801 0.04823 0.05494 0.05502 0.05556 0.05570 0.05682 0.05702 0.05815 0.05890 0.06280 0.08343 0.08370 0.08451 0.08497 0.09208 0.12214 0.12228 0.12314 0.12340 0.14908 0.15880 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16035 0.16080 0.16099 0.16674 0.17565 0.19268 0.20213 0.21419 0.21805 0.21944 0.22311 0.22387 0.24874 0.25379 0.26110 0.28055 0.28566 0.28800 0.28978 0.29336 0.29774 0.29977 0.30556 0.31033 0.31366 0.31878 0.32215 0.32619 0.32635 0.32729 0.32785 0.32801 0.32839 0.32847 0.32888 0.33323 0.33938 0.33957 0.33990 0.34050 0.34093 0.34094 0.34120 0.34167 0.43131 0.45505 0.46194 0.47392 0.62104 0.80639 0.97064 RFO step: Lambda=-1.52686148D-07. 1 2 3 0.00232651 0.00000183 0.00000000 0.00000109 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.63083 2.86113 2.38394 2.38969 2.60613 1.92739 1.94080 2.94155 2.94144 2.87466 2.09037 2.91896 2.09478 2.09366 2.92143 2.09707 2.09717 2.91661 2.09229 2.09293 2.91717 2.09565 2.09632 2.08978 2.08805 2.08946 2.09071 2.09066 2.08877 2.87501 2.94202 2.09191 2.08433 2.08113 2.08558 2.05703 2.07019 2.09733 2.11234 1.94534 1.91070 1.90832 1.91284 1.90791 1.87746 1.98915 1.87908 1.89747 1.90901 1.91684 1.86818 1.96877 1.91191 1.91576 1.90844 1.89961 1.85591 1.98430 1.89444 1.87773 1.92194 1.91406 1.86729 1.96882 1.90525 1.90611 1.91267 1.91208 1.85543 2.14435 1.95633 2.18250 1.94816 1.93357 1.94111 1.87799 1.87708 1.88306 1.93746 1.93724 1.94560 1.87836 1.88164 1.88079 1.85327 1.91151 1.86218 1.96142 1.96613 1.90555 1.92507 1.92666 1.91513 1.91536 1.90334 1.87753 2.15903 2.13401 1.98991 -0.08233 3.06106 -2.68421 1.47716 -0.58321 -0.02928 3.13526 -3.08432 0.08022 -3.06840 -0.94763 1.07051 1.09564 -3.06678 -1.04863 -0.95705 1.16372 -3.10132 3.06390 -1.07402 0.94082 -1.10138 1.04388 3.05872 0.95231 3.09757 -1.17078 -2.05816 1.08527 2.08638 -1.05337 0.01377 -3.12598 3.08956 0.95951 -1.07213 0.98546 -1.14459 3.10695 -1.05997 3.09317 1.06153 3.13683 1.00609 -1.01576 -1.01435 3.13809 1.11624 1.00622 -1.12452 3.13681 1.08645 -3.10424 -1.01001 -1.04366 1.04884 -3.14012 -3.09398 -1.00148 1.09274 1.03872 -1.04961 3.13676 -3.11791 1.07695 -1.01987 -1.08852 3.10634 1.00952 0.98167 -1.13797 3.07887 3.07123 0.95159 -1.11476 -1.05058 3.11296 1.04661 1.87030 -1.29387 -0.18505 2.93397 -2.37975 0.73927 0.00009 0.00012 0.00014 0.00005 0.00001 0.00003 0.00003 0.00002 -0.00003 0.00011 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 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 0.00000 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 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00015 0.00005 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00003 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0.00022 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00025 0.00026 0.00026 0.00021 0.00022 0.00022 0.00024 0.00025 0.00026 0.00040 0.00024 0.00042 0.00026 0.00037 0.00021 0.00000 0.00041 0.00018 0.00004 -0.00001 0.00005 0.00009 0.00003 -0.00015 0.00036 0.00001 0.00009 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00002 0.00005 0.00004 0.00004 0.00003 0.00001 0.00019 -0.00003 0.00002 0.00001 -0.00001 -0.00010 0.00005 -0.00017 0.00012 0.00002 -0.00013 -0.00011 0.00010 0.00014 -0.00001 0.00015 -0.00013 -0.00007 -0.00008 0.00014 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00006 0.00004 -0.00004 -0.00005 0.00007 -0.00012 0.00010 0.00002 -0.00003 -0.00002 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-0.00095 -0.00117 -0.00110 -0.00103 -0.00109 -0.00102 -0.00095 0.00213 0.00217 0.00209 0.00213 0.00187 0.00191 -0.00019 -0.00017 -0.00010 -0.00008 -0.00006 0.00001 -0.00010 -0.00007 -0.00001 -0.00008 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00017 -0.00019 -0.00018 -0.00008 -0.00016 -0.00009 -0.00009 -0.00017 -0.00010 -0.00019 -0.00026 -0.00020 -0.00023 -0.00019 -0.00022 -0.00024 -0.00019 -0.00023 -0.00021 -0.00016 -0.00019 0.00177 0.00178 0.00182 0.00188 0.00188 0.00192 0.00182 0.00183 0.00187 0.00029 0.00031 0.00024 0.00027 0.00017 0.00020 2.63078 2.86169 2.38416 2.38975 2.60611 1.92745 1.94089 2.94161 2.94131 2.87503 2.09036 2.91907 2.09476 2.09367 2.92144 2.09708 2.09718 2.91668 2.09227 2.09290 2.91722 2.09566 2.09633 2.08981 2.08808 2.08953 2.09077 2.09071 2.08882 2.87501 2.94217 2.09186 2.08435 2.08115 2.08558 2.05699 2.07024 2.09711 2.11251 1.94539 1.91056 1.90820 1.91294 1.90807 1.87740 1.98931 1.87895 1.89738 1.90894 1.91697 1.86816 1.96881 1.91189 1.91579 1.90840 1.89963 1.85585 1.98433 1.89439 1.87770 1.92200 1.91396 1.86739 1.96886 1.90522 1.90608 1.91268 1.91207 1.85546 2.14443 1.95655 2.18220 1.94799 1.93364 1.94113 1.87797 1.87716 1.88307 1.93744 1.93720 1.94562 1.87835 1.88164 1.88083 1.85324 1.91158 1.86212 1.96149 1.96623 1.90542 1.92509 1.92663 1.91498 1.91536 1.90345 1.87759 2.15921 2.13399 1.98975 -0.08309 3.06033 -2.68379 1.47748 -0.58273 -0.02914 3.13538 -3.08418 0.08034 -3.06789 -0.94720 1.07081 1.09609 -3.06641 -1.04840 -0.95638 1.16431 -3.10086 3.06281 -1.07505 0.93986 -1.10255 1.04278 3.05769 0.95122 3.09655 -1.17173 -2.05603 1.08744 2.08848 -1.05124 0.01564 -3.12408 3.08937 0.95934 -1.07224 0.98538 -1.14465 3.10696 -1.06006 3.09310 1.06152 3.13675 1.00599 -1.01585 -1.01444 3.13798 1.11614 1.00605 -1.12471 3.13663 1.08637 -3.10440 -1.01010 -1.04375 1.04867 -3.14022 -3.09416 -1.00175 1.09255 1.03848 -1.04980 3.13654 -3.11815 1.07675 -1.02010 -1.08872 3.10618 1.00933 0.98345 -1.13619 3.08068 3.07311 0.95347 -1.11284 -1.04876 3.11479 1.04848 1.87059 -1.29355 -0.18481 2.93423 -2.37958 0.73946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000021 0.009365 0.002326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.571652e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 13 10 15 15 35 36 6 8 10 16 7 17 18 9 19 20 11 21 22 12 23 24 25 26 27 28 29 30 14 15 31 32 33 34 1.3922 1.514 1.2615 1.2646 1.3791 1.0199 1.027 1.5566 1.5565 1.5212 1.1062 1.5446 1.1085 1.1079 1.546 1.1097 1.1098 1.5434 1.1072 1.1075 1.5437 1.109 1.1093 1.1059 1.1049 1.1057 1.1064 1.1063 1.1053 1.5214 1.5568 1.107 1.103 1.1013 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A62 A63 A64 10 15 15 35 6 6 6 8 8 10 5 5 5 7 7 17 6 6 6 9 9 19 5 5 5 11 11 21 7 7 7 12 12 23 1 1 2 8 8 8 25 25 26 9 9 9 28 28 29 1 1 1 14 14 15 13 13 13 32 32 33 3 3 4 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 13 35 36 36 8 10 16 10 16 16 7 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 5 5 25 26 27 26 27 27 28 29 30 29 30 30 14 15 31 15 31 31 32 33 34 33 34 34 4 13 13 117.8589 118.6133 120.1683 121.0282 111.4596 109.4753 109.339 109.5975 109.3149 107.5707 113.97 107.6632 108.717 109.3783 109.8271 107.0387 112.8021 109.5442 109.7647 109.3454 108.8395 106.3358 113.6917 108.5436 107.5862 110.1189 109.6675 106.9877 112.8053 109.1629 109.2123 109.588 109.5539 106.3086 122.8623 112.0893 125.0483 111.6211 110.7851 111.2173 107.6007 107.5485 107.8917 111.0081 110.9956 111.4747 107.6222 107.8098 107.7612 106.1846 109.5213 106.6953 112.381 112.6512 109.1801 110.2984 110.3894 109.7291 109.7421 109.0535 107.5747 123.7032 122.2699 114.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 10 10 10 35 35 36 36 8 8 8 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 8 8 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 15 15 15 31 31 31 1 1 14 14 31 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 5 14 15 31 3 13 3 13 7 17 18 7 17 18 7 17 18 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 3 4 3 4 3 -4.7169 175.3859 -153.7938 84.6352 -33.4153 -1.6776 179.6372 -176.7184 4.5964 -175.8063 -54.2954 61.3358 62.7758 -175.7133 -60.0822 -54.8348 66.6761 -177.6928 175.5486 -61.5369 53.9048 -63.1045 59.81 175.2517 54.5631 177.4776 -67.0806 -117.9241 62.1814 119.5409 -60.3535 0.7888 -179.1056 177.0185 54.9756 -61.4287 56.4626 -65.5803 178.0154 -60.7316 177.2256 60.8213 179.7272 57.6448 -58.1988 -58.1181 179.7996 63.956 57.652 -64.4304 179.726 62.2492 -177.8597 -57.8693 -59.7972 60.0939 -179.9157 -177.2719 -57.3808 62.6096 59.514 -60.1383 179.7229 -178.6432 61.7044 -58.4344 -62.3674 177.9802 57.8414 56.2457 -65.201 176.406 175.9685 54.5218 -63.8712 -60.194 178.3593 59.9663 107.1605 -74.1331 -10.6024 168.1039 -136.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 194.12259999999992 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256816 0.000000 3.302309 4.450757 0.000000 3.058769 2.882851 2.266848 0.000000 2.350644 2.478888 5.346871 4.522909 0.000000 3.425277 3.083206 6.633235 5.674618 1.538639 0.000000 3.555946 3.723145 6.843719 6.209461 2.546960 1.533619 0.000000 3.410850 3.078376 5.780214 4.713119 1.540965 2.549187 3.909676 0.000000 5.032120 4.861417 8.289206 7.530215 3.908457 2.533241 1.535149 5.076763 0.000000 1.378040 1.211354 4.242912 3.224701 1.516415 2.486591 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-101.3948 -86.9951 -95.3503 -2.4607 10.6622 -0.3489 -6.8147 7.5850 -0.7703 -2.4607 10.6622 -0.3489 -51.4000 -26.7229 13.6146 7.8960 -35.6443 54.7097 3.3318 -12.1901 5.0863 -2.1702 -4166.6705 -1495.6899 -478.3265 -61.8504 250.7418 78.1507 119.2722 65.0462 120.8702 -915.6188 -732.5232 -335.7519 51.1275 12.4137 5.3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331429 0.000000 3.402404 4.550291 0.000000 3.086378 2.865943 2.331630 0.000000 2.417643 2.471756 5.543924 4.580969 0.000000 3.487606 3.073894 6.794666 5.698581 1.556599 0.000000 3.603180 3.675453 6.958492 6.170526 2.600488 1.544646 0.000000 3.502593 3.062519 6.036898 4.823712 1.556545 2.572675 3.968785 0.000000 5.114177 4.882759 8.420765 7.528290 3.976153 2.574259 1.545956 5.143185 0.000000 1.392173 1.261524 4.345773 3.236752 1.521204 2.513161 3.072455 2.515010 4.503624 0.000000 3.627009 3.656164 5.362891 4.415313 2.595295 3.964884 5.189845 1.543404 6.508854 3.072198 0.000000 5.794868 5.872388 8.930258 8.297482 5.173525 3.953317 2.573518 6.496104 1.543699 5.477848 7.758560 0.000000 1.514044 2.799862 2.474906 2.464386 3.831193 4.742151 4.647792 4.813221 6.039748 2.490064 4.789221 6.494959 0.000000 2.427148 4.205845 2.840547 3.782863 4.774311 5.578120 5.139516 5.924875 6.466110 3.684818 5.865560 6.611477 1.521390 0.000000 2.508268 3.314028 1.264568 1.379107 4.578155 5.737933 5.949182 5.130575 7.377866 3.246330 4.695275 7.967764 1.556848 2.557759 0.000000 2.390342 3.318281 5.489554 4.991537 1.106175 2.187930 2.808806 2.187572 4.240068 2.133928 2.800201 5.263970 3.902417 4.543570 4.707999 0.000000 4.370088 4.071486 7.663125 6.620249 2.167695 1.108509 2.179676 2.737086 2.790321 3.457493 4.166996 4.234980 5.724856 6.493741 6.664697 2.536998 0.000000 3.956472 2.818977 7.065819 5.638374 2.181121 1.107915 2.185022 2.810614 2.830747 2.740388 4.270233 4.261785 5.016700 6.035727 5.909907 3.093624 1.782134 0.000000 3.572354 4.281635 6.898250 6.464693 2.811231 2.182723 1.109721 4.235823 2.181300 3.405345 5.269668 2.803043 4.697851 4.921347 6.034389 2.564388 2.549158 3.099845 0.000000 3.136697 3.168851 6.308951 5.525083 2.864828 2.185609 1.109777 4.315244 2.174770 2.742388 5.397852 2.791425 3.886894 4.381633 5.267970 3.165506 3.098543 2.527043 1.776476 0.000000 3.965262 2.801682 6.329673 4.739867 2.178275 2.809312 4.269722 1.107195 5.290292 2.737460 2.187135 6.702740 5.079559 6.355403 5.312327 3.091064 3.080916 2.592332 4.782717 4.507244 0.000000 4.381464 4.060151 7.038777 5.925631 2.165914 2.732401 4.167379 1.107529 5.147581 3.456982 2.181589 6.559272 5.780398 6.778504 6.178842 2.537770 2.429821 3.074204 4.353189 4.760921 1.780179 0.000000 5.471998 4.752448 8.677480 7.517552 4.269749 2.796693 2.178379 5.273419 1.108973 4.657453 6.713097 2.181900 6.291476 6.898116 7.547951 4.780335 3.099676 2.598649 3.094301 2.529061 5.185771 5.334757 0.000000 5.738720 5.563165 9.121042 8.239762 4.242803 2.801973 2.179282 5.219420 1.109327 5.083208 6.621500 2.181723 6.826798 7.255677 8.107530 4.413707 2.559654 3.165302 2.534281 3.090477 5.437399 4.985638 1.775201 0.000000 3.195455 3.182654 4.417243 3.375491 2.891603 4.344122 5.431918 2.205180 6.827016 2.779426 1.105861 7.990442 4.088204 5.265623 3.749006 3.182624 4.788159 4.542662 5.567141 5.413277 2.549372 3.112193 6.975525 7.105949 0.000000 4.704342 4.477362 6.139148 5.084724 3.549669 4.761441 6.104623 2.193939 7.327631 4.074225 1.104948 8.654736 5.791651 6.910439 5.531616 3.809803 4.816556 4.943893 6.232975 6.371634 2.538220 2.514240 7.458978 7.352588 1.784044 0.000000 3.656602 4.309552 5.355509 4.884757 2.851509 4.269160 5.317103 2.199970 6.686430 3.457781 1.105695 7.834741 4.893360 5.724862 4.870888 2.606134 4.377549 4.815632 5.162815 5.589255 3.112767 2.554668 7.061103 6.739369 1.784051 1.787219 0.000000 5.815182 6.304398 8.920829 8.555130 5.321226 4.277455 2.837862 6.699739 2.198085 5.709500 7.851500 1.106356 6.567153 6.477618 8.068753 5.178022 4.467450 4.825025 2.614140 3.150681 7.075466 6.714032 3.108333 2.549809 8.122794 8.784159 7.770994 0.000000 5.559716 5.603998 8.473895 7.865870 5.348646 4.277647 2.842541 6.746675 2.197908 5.339013 7.935075 1.106330 6.015194 6.082935 7.512216 5.502334 4.801228 4.473932 3.169651 2.606730 6.886516 6.982126 2.545615 3.108079 8.014797 8.878939 8.059538 1.785803 0.000000 6.870295 6.783286 10.004133 9.291081 6.110330 4.771414 3.537047 7.340058 2.203198 6.473631 8.674478 1.105330 7.554974 7.683928 9.018204 6.248613 4.916602 4.956370 3.817947 3.809125 7.477281 7.317446 2.531308 2.527221 8.951218 9.519111 8.784784 1.787131 1.786558 0.000000 2.116775 2.455464 3.254520 2.625389 4.024438 4.645876 4.468209 5.048581 5.705274 2.573697 5.274487 6.124707 1.106989 2.199377 2.186691 4.330857 5.715033 4.715103 4.742639 3.549895 5.110496 6.027924 5.796713 6.598264 4.585688 6.242073 5.554614 6.360915 5.529126 7.125516 0.000000 2.631215 4.393165 3.925944 4.614273 4.677253 5.220507 4.510569 6.017975 5.725230 3.776389 6.193981 5.698974 2.166901 1.102980 3.513925 4.386158 6.105911 5.751402 4.210881 3.756589 6.485032 6.764717 6.243278 6.527831 5.752600 7.282304 6.019009 5.497420 5.165600 6.760665 2.548277 0.000000 2.708516 4.793260 2.659338 4.103181 4.988818 5.975244 5.645549 6.022073 7.045055 4.089019 5.738889 7.239729 2.166780 1.101286 2.766287 4.561410 6.781630 6.555311 5.262348 5.049784 6.593891 6.822282 7.575178 7.722216 5.175275 6.757112 5.418124 6.980929 6.827843 8.332331 3.106932 1.802779 0.000000 3.401804 4.860073 2.905484 4.032982 5.768580 6.518686 6.023521 6.881179 7.261627 4.557514 6.784352 7.287850 2.160154 1.103640 2.831653 5.616313 7.481601 6.877206 5.874988 5.161205 7.219582 7.782831 7.621128 8.123525 6.083633 7.793745 6.700394 7.196850 6.631965 8.320991 2.538539 1.797042 1.779001 0.000000 4.003493 3.713899 2.574172 1.019929 5.356988 6.540070 7.120312 5.366752 8.478937 4.120067 4.744515 9.294306 3.409713 4.611870 2.071090 5.762953 7.407195 6.441693 7.411732 6.515009 5.231297 6.453583 8.438288 9.155996 3.646915 5.237074 5.240996 9.556343 8.874878 10.280752 3.614784 5.521091 4.804136 4.766096 0.000000 2.948050 2.004835 3.241041 1.027026 4.046733 4.998926 5.539402 4.294462 6.812909 2.685717 4.180751 7.660354 2.586165 4.069723 2.092917 4.651115 5.945947 4.798375 5.980860 4.904828 4.047958 5.398473 6.699963 7.530310 3.245976 4.855108 4.809437 8.020865 7.249537 8.607312 2.426442 4.709323 4.551248 4.418550 1.781831 0.000000 0.7374119 0.3180675 0.2491382 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= 186 186 187 187 187 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8000 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.848858859773 -710.998642972424 -0.149784112651 -711.120752511346 -0.122109538922 -710.305673513587 0.815078997759 -711.228890109218 -0.923216595631 -711.294483431431 -0.065593322213 -711.304439074005 -0.009955642575 -711.304730372794 -0.000291298789 -711.304762960073 -0.000032587279 -711.304770200220 -0.000007240147 -711.304786520093 -0.000016319874 -711.304786344828 0.000000175265 -711.304786742792 -0.000000397964 -711.304786819981 -0.000000077189 -711.304786831643 -0.000000011663 -711.304786831933 -0.000000000289 -711.304786831999 -0.000000000067 -711.304786831996 0.000000000003 -711.304786832 18 7.085006436364e+02 -3.803738148970e+03 1.312126963955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06819867e+00 -3.50165617e-01 4.66012267e-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 34 35 36 8 8 8 7 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 1 -0.006451330 -0.005692589 -0.017834627 0.007065905 0.006172873 0.069088484 0.045921535 0.004580890 -0.050761254 -0.010056569 0.000724218 0.003326177 -0.004385143 -0.006507208 0.000405209 -0.003183292 -0.000958469 0.001159034 -0.002467058 -0.001270077 0.002844452 -0.004068678 -0.005854473 0.003980428 -0.000396201 0.000774458 0.000627740 -0.012044734 -0.010918899 -0.061322023 0.005869575 -0.005343050 -0.000611819 -0.005710980 0.003076630 0.000990846 0.003574931 0.010317397 0.000395143 0.005363002 0.006156624 -0.008490791 -0.029907294 -0.003103838 0.051865815 0.001500459 0.001185133 0.011392931 0.000407718 -0.000005006 -0.001842002 0.001406163 0.000784816 -0.000796896 -0.000571977 -0.001194324 -0.001016056 0.000023778 0.001107496 0.001447373 -0.000265660 0.001743542 -0.000971946 -0.000134185 0.001539465 -0.001065090 0.001189492 -0.000047172 0.000458763 0.000284521 -0.001245997 -0.000886745 0.003991799 0.003712116 0.001924664 0.001520038 -0.005362277 0.001798808 -0.001433192 0.000603467 -0.005540883 0.000140131 -0.001367651 -0.006615203 0.004578156 0.004484209 0.001742937 -0.006072252 0.002126858 0.001732756 0.003592589 -0.002880022 -0.002825894 -0.004717372 0.001480064 0.002481212 0.001026760 -0.001850599 0.002208473 0.002041386 0.002857255 0.001647232 0.011495131 -0.003066557 -0.002851518 -0.009127154 0.003240698 0.001914270 0.069088484 0.013242052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.317903063565 -711.318057703748 -0.000154640183 -711.318056965595 0.000000738153 -711.318058131484 -0.000001165889 -711.318164836971 -0.000106705486 -711.318165063718 -0.000000226747 -711.318165033128 0.000000030589 -711.318165095044 -0.000000061916 -711.318165105329 -0.000000010285 -711.318165105923 -0.000000000594 -711.318165105999 -0.000000000076 -711.318165105974 0.000000000025 -711.318165106 12 7.077763039098e+02 -3.773786964023e+03 1.297616868936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.25254 0.51304 0.28596 0.51099 0.27066 0.51297 0.29505 0.51464 0.28509 0.51164 0.26824 0.51374 0.27945 0.51385 0.28649 0.51392 0.29166 0.51128 0.26104 0.51056 0.27196 0.51014 0.27269 0.51087 0.27825 0.51081 0.27834 0.51125 0.27084 0.51076 0.23630 0.50855 0.27231 0.50560 0.24025 0.50603 0.26941 0.48910 0.18341 0.47364 0.15854 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 35 36 O O O N 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 H -0.254266 -0.291205 -0.249576 -0.619370 -0.139524 -0.420389 -0.349849 -0.401122 -0.355328 0.242613 -0.699345 -0.696833 -0.094511 -0.703589 0.216185 0.235437 0.200998 0.218349 0.191981 0.200263 0.220120 0.206804 0.199661 0.194418 0.227684 0.217479 0.217168 0.210876 0.210854 0.217910 0.252944 0.219135 0.254148 0.224563 0.327494 0.367820 0.00000 -1.19038748e+00 -3.67402002e-01 4.78919866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0257 -0.9338 1.2173 3.3924 -103.0397 -86.8755 -95.5185 -3.0570 11.2580 0.1439 -7.8951 8.2691 -0.3739 -3.0570 11.2580 0.1439 -66.7878 -28.5994 19.1813 4.4003 -39.2834 59.0074 2.7392 -11.8574 6.3005 -0.3081 -4277.4608 -1607.2163 -476.3113 -112.8298 289.7699 55.9121 130.6711 80.7575 133.8710 -957.6361 -739.7526 -355.8229 65.6319 19.6446 -1.3266 0 -711.3181651 5.676E-9 2.994E-5 -5.869828,6.1478401,-0.2780121,-2.27284,8.3700482,0.1069847 C01 [X(C11H21N1O3)] -1.1903875 -0.367402 0.4789199 @ -0.000016125 -0.000046313 -0.000080565 0.000022966 0.000001719 0.000142638 0.000026885 0.000006153 -0.000047384 -0.000007421 -0.000003012 0.000000862 -0.000062276 -0.000164369 0.000011136 0.000003075 0.000017385 -0.000009289 -0.000029537 0.000008197 0.000009966 -0.000023735 0.000042032 0.000022708 0.000004685 0.000002396 -0.000003307 -0.000001897 0.000037877 -0.000074829 0.000004667 -0.000028254 -0.000008425 -0.000013726 0.000000692 0.000005018 -0.000011639 0.000082468 0.000014264 0.000007400 0.000028430 -0.000021519 0.000055485 0.000004419 0.000051586 0.000006634 0.000014804 0.000007644 0.000007619 0.000004528 0.000002463 0.000004992 -0.000008373 0.000004571 0.000001323 0.000001469 -0.000004087 0.000002370 0.000002628 -0.000009970 0.000000547 0.000009080 -0.000003676 0.000007669 0.000005616 -0.000005310 0.000005129 0.000001083 0.000001573 0.000000461 -0.000002716 -0.000002071 0.000001483 0.000011898 0.000014732 0.000008222 -0.000008329 0.000007218 -0.000003610 -0.000005771 -0.000016819 0.000002566 -0.000000519 -0.000019650 0.000013458 0.000010156 0.000001783 -0.000015351 0.000002628 0.000000325 0.000013971 -0.000011047 -0.000004061 -0.000007092 0.000004017 0.000001479 -0.000014095 -0.000013691 -0.000007391 0.000013290 -0.000012083 0.000007083 0.000027785 -0.000006591 0.000003866 -0.000036180 0.000011394 0.000007439 194.12259999999992 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223946 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30341.inp" -scrdir="/scratch/" chk=000223946-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 000223946 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 16 16 16 14 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 1 15.9949146 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 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 1.0078250 0 0 0 2 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 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 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| 0.000369 0.000095 0.083872 0.028786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.527455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.0756423575 192 444 192 59 59 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 36 36 36 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 0 0 194.12259999999992 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331428 0.000000 3.402404 4.550290 0.000000 3.086378 2.865942 2.331629 0.000000 2.417642 2.471756 5.543924 4.580968 0.000000 3.487606 3.073894 6.794666 5.698580 1.556598 0.000000 3.603180 3.675453 6.958492 6.170526 2.600488 1.544646 0.000000 3.502593 3.062520 6.036898 4.823712 1.556546 2.572675 3.968785 0.000000 5.114177 4.882759 8.420765 7.528290 3.976153 2.574259 1.545956 5.143185 0.000000 1.392173 1.261524 4.345773 3.236751 1.521203 2.513161 3.072455 2.515010 4.503624 0.000000 3.627008 3.656164 5.362891 4.415312 2.595295 3.964884 5.189845 1.543405 6.508854 3.072197 0.000000 5.794868 5.872388 8.930258 8.297482 5.173525 3.953318 2.573519 6.496104 1.543699 5.477848 7.758560 0.000000 1.514044 2.799862 2.474906 2.464386 3.831193 4.742151 4.647792 4.813221 6.039748 2.490065 4.789221 6.494959 0.000000 2.427148 4.205844 2.840547 3.782862 4.774311 5.578120 5.139515 5.924875 6.466110 3.684818 5.865559 6.611478 1.521389 0.000000 2.508268 3.314027 1.264567 1.379106 4.578154 5.737933 5.949183 5.130575 7.377866 3.246330 4.695275 7.967765 1.556848 2.557759 0.000000 2.390342 3.318281 5.489554 4.991536 1.106176 2.187930 2.808807 2.187572 4.240069 2.133927 2.800200 5.263971 3.902417 4.543570 4.707999 0.000000 4.370088 4.071486 7.663125 6.620249 2.167695 1.108510 2.179677 2.737086 2.790321 3.457493 4.166996 4.234981 5.724856 6.493742 6.664697 2.536998 0.000000 3.956471 2.818977 7.065819 5.638373 2.181120 1.107915 2.185022 2.810614 2.830747 2.740387 4.270233 4.261785 5.016700 6.035727 5.909906 3.093623 1.782134 0.000000 3.572355 4.281636 6.898251 6.464693 2.811232 2.182723 1.109720 4.235823 2.181300 3.405346 5.269669 2.803043 4.697852 4.921348 6.034389 2.564389 2.549159 3.099844 0.000000 3.136697 3.168852 6.308951 5.525083 2.864828 2.185609 1.109777 4.315244 2.174770 2.742388 5.397852 2.791425 3.886895 4.381632 5.267970 3.165507 3.098544 2.527043 1.776477 0.000000 3.965262 2.801682 6.329673 4.739867 2.178276 2.809313 4.269723 1.107195 5.290292 2.737461 2.187136 6.702741 5.079560 6.355404 5.312327 3.091065 3.080916 2.592333 4.782718 4.507245 0.000000 4.381464 4.060151 7.038777 5.925631 2.165914 2.732401 4.167379 1.107529 5.147580 3.456981 2.181590 6.559272 5.780399 6.778504 6.178842 2.537769 2.429820 3.074204 4.353190 4.760921 1.780180 0.000000 5.471998 4.752448 8.677479 7.517551 4.269749 2.796693 2.178379 5.273419 1.108973 4.657453 6.713097 2.181900 6.291476 6.898115 7.547951 4.780336 3.099677 2.598649 3.094301 2.529061 5.185772 5.334757 0.000000 5.738721 5.563166 9.121042 8.239762 4.242804 2.801974 2.179283 5.219421 1.109327 5.083208 6.621500 2.181723 6.826798 7.255678 8.107530 4.413708 2.559655 3.165302 2.534282 3.090478 5.437400 4.985638 1.775202 0.000000 3.195454 3.182654 4.417243 3.375491 2.891604 4.344122 5.431918 2.205180 6.827016 2.779426 1.105861 7.990443 4.088204 5.265623 3.749006 3.182624 4.788159 4.542662 5.567142 5.413277 2.549373 3.112193 6.975525 7.105950 0.000000 4.704342 4.477363 6.139149 5.084725 3.549670 4.761441 6.104623 2.193939 7.327631 4.074225 1.104949 8.654737 5.791652 6.910440 5.531616 3.809803 4.816556 4.943893 6.232976 6.371635 2.538220 2.514240 7.458978 7.352588 1.784044 0.000000 3.656601 4.309552 5.355509 4.884757 2.851510 4.269160 5.317103 2.199970 6.686430 3.457780 1.105694 7.834742 4.893360 5.724862 4.870888 2.606134 4.377549 4.815632 5.162816 5.589256 3.112767 2.554668 7.061103 6.739370 1.784051 1.787219 0.000000 5.815182 6.304398 8.920829 8.555130 5.321226 4.277455 2.837862 6.699739 2.198086 5.709500 7.851500 1.106356 6.567153 6.477619 8.068754 5.178023 4.467451 4.825025 2.614139 3.150681 7.075467 6.714031 3.108334 2.549809 8.122794 8.784159 7.770995 0.000000 5.559716 5.603998 8.473895 7.865869 5.348646 4.277648 2.842541 6.746675 2.197908 5.339014 7.935075 1.106330 6.015194 6.082935 7.512217 5.502334 4.801229 4.473932 3.169651 2.606731 6.886517 6.982126 2.545615 3.108079 8.014798 8.878939 8.059539 1.785804 0.000000 6.870296 6.783286 10.004133 9.291081 6.110330 4.771415 3.537047 7.340059 2.203199 6.473632 8.674479 1.105331 7.554974 7.683929 9.018205 6.248614 4.916603 4.956371 3.817947 3.809126 7.477282 7.317446 2.531309 2.527221 8.951219 9.519112 8.784785 1.787132 1.786558 0.000000 2.116776 2.455464 3.254521 2.625388 4.024438 4.645876 4.468209 5.048582 5.705274 2.573698 5.274487 6.124707 1.106989 2.199377 2.186692 4.330857 5.715033 4.715102 4.742639 3.549895 5.110497 6.027924 5.796713 6.598263 4.585688 6.242073 5.554615 6.360915 5.529125 7.125516 0.000000 2.631215 4.393164 3.925945 4.614272 4.677252 5.220506 4.510568 6.017975 5.725229 3.776389 6.193980 5.698973 2.166901 1.102980 3.513926 4.386157 6.105911 5.751401 4.210881 3.756589 6.485033 6.764717 6.243278 6.527831 5.752600 7.282304 6.019009 5.497420 5.165599 6.760665 2.548277 0.000000 2.708516 4.793259 2.659338 4.103180 4.988818 5.975244 5.645549 6.022073 7.045055 4.089019 5.738888 7.239729 2.166779 1.101286 2.766286 4.561410 6.781630 6.555310 5.262349 5.049785 6.593891 6.822282 7.575178 7.722217 5.175275 6.757112 5.418125 6.980930 6.827843 8.332331 3.106932 1.802779 0.000000 3.401805 4.860073 2.905484 4.032981 5.768580 6.518685 6.023521 6.881179 7.261628 4.557514 6.784351 7.287850 2.160154 1.103640 2.831653 5.616313 7.481601 6.877206 5.874989 5.161205 7.219582 7.782831 7.621128 8.123526 6.083633 7.793745 6.700394 7.196851 6.631965 8.320992 2.538539 1.797043 1.779001 0.000000 4.003493 3.713899 2.574172 1.019930 5.356989 6.540070 7.120312 5.366753 8.478938 4.120067 4.744515 9.294307 3.409714 4.611870 2.071090 5.762954 7.407195 6.441693 7.411733 6.515009 5.231297 6.453584 8.438288 9.155997 3.646915 5.237075 5.240997 9.556343 8.874878 10.280753 3.614784 5.521091 4.804135 4.766095 0.000000 2.948050 2.004835 3.241040 1.027026 4.046733 4.998926 5.539402 4.294462 6.812909 2.685717 4.180751 7.660355 2.586165 4.069723 2.092917 4.651115 5.945947 4.798374 5.980860 4.904828 4.047958 5.398473 6.699962 7.530310 3.245976 4.855108 4.809437 8.020865 7.249537 8.607312 2.426442 4.709323 4.551248 4.418550 1.781831 0.000000 C11H21NO3 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 0 0 194.12259999999992 AuxInfo=1/0/N:12,11,14,9,8,7,6,13,5,15,10,4,3,2,1/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCC3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s8;s9;s1;s13;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7374120 0.3180675 0.2491382 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= 8778 NPrTT= 43743 LenC2= 8000 LenP2D= 25822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.868185916366 -710.995889611811 -0.127703695444 -711.059687576813 -0.063797965002 -710.482441388821 0.577246187992 -711.282431969552 -0.799990580730 -711.311782685375 -0.029350715824 -711.317254596447 -0.005471911072 -711.318035731849 -0.000781135402 -711.318090625808 -0.000054893959 -711.318096659269 -0.000006033461 -711.317994110413 0.000102548856 -711.317994277428 -0.000000167015 -711.317994293225 -0.000000015797 -711.317994352488 -0.000000059264 -711.317994360467 -0.000000007979 -711.317994361019 -0.000000000552 -711.317994361035 -0.000000000016 -711.317994361023 0.000000000012 -711.317994361 18 7.077770007969e+02 -3.773787875265e+03 1.297617237750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257572. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.45D+02 4.00D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 5.05D+01 1.68D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 1.17D-01 2.70D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 3.68D-05 5.91D-04. 49 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 2.68D-09 4.62D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 2.38D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 7.85D-15 1.00D-09 XBig12= 1.59D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.803 3.737 138.183 3.348 7.905 115.108 222.680 22.112 202.879 15.947 26.719 234.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.699S Sat Dec 2 23:35:46 2017 -18.81902 -18.77376 -18.73779 -14.01864 -10.03781 -10.00751 -9.97577 -9.92297 -9.90455 -9.90259 -9.89447 -9.89375 -9.89207 -9.88708 -9.88325 -1.01882 -0.95002 -0.93804 -0.82791 -0.75487 -0.71888 -0.70932 -0.66831 -0.62680 -0.60190 -0.57425 -0.55403 -0.52307 -0.51849 -0.50665 -0.48622 -0.46633 -0.45031 -0.42323 -0.41431 -0.41185 -0.38875 -0.38382 -0.37212 -0.36536 -0.36358 -0.36014 -0.35122 -0.34519 -0.34430 -0.33229 -0.32909 -0.32110 -0.31106 -0.30297 -0.29789 -0.29752 -0.28760 -0.28162 -0.27665 -0.27355 -0.24185 -0.23071 -0.20587 -0.06115 -0.04274 0.06303 0.07218 0.08084 0.08387 0.08540 0.09483 0.10603 0.11230 0.12119 0.12797 0.13291 0.13732 0.14291 0.14866 0.15153 0.15844 0.16293 0.16421 0.17143 0.17610 0.17750 0.18370 0.18436 0.19002 0.19350 0.19516 0.19879 0.20548 0.21040 0.22101 0.23276 0.23803 0.24600 0.25575 0.25954 0.27067 0.27829 0.27977 0.28895 0.29143 0.30268 0.30598 0.31369 0.31928 0.34282 0.34638 0.34936 0.37154 0.37296 0.38044 0.39392 0.39839 0.40689 0.40966 0.41993 0.43827 0.45527 0.46615 0.48100 0.48908 0.49056 0.50072 0.50396 0.51162 0.52123 0.53699 0.56101 0.56147 0.59504 0.66455 0.70482 0.70761 0.72955 0.74356 0.76587 0.80965 0.81773 0.83194 0.84513 0.85313 0.87063 0.89691 0.92479 0.93125 0.94651 0.95833 0.96940 0.99709 1.00518 1.01958 1.02369 1.04700 1.05216 1.07962 1.08220 1.09478 1.09635 1.10217 1.11707 1.12633 1.14379 1.15150 1.15865 1.17379 1.18087 1.20514 1.22511 1.27008 1.30843 1.32337 1.35592 1.41479 1.50494 1.66677 1.72319 1.79065 22.39142 22.41854 22.52485 22.54111 22.56923 22.60535 22.63182 22.64261 22.65333 22.67142 22.68166 31.45855 41.52324 41.54282 41.55550 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 35 36 O O O N 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 H -0.254332 -0.291270 -0.249549 -0.619345 -0.138633 -0.420582 -0.349453 -0.401133 -0.355235 0.242403 -0.699424 -0.696876 -0.094335 -0.703621 0.216090 0.235182 0.200979 0.218333 0.191854 0.200131 0.220080 0.206760 0.199614 0.194358 0.227697 0.217478 0.217157 0.210855 0.210843 0.217911 0.252883 0.219134 0.254148 0.224565 0.327494 0.367839 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 O N C C C C C C C C C C C -0.254332 -0.291270 -0.249549 0.075988 0.096549 -0.001269 0.042532 0.025707 0.038737 0.242403 -0.037092 -0.057266 0.158547 -0.005774 0.216090 0.00000 1.20395408e+00 4.64391633e-01 3.40467651e-01 1.55802707e+02 3.73697082e+00 1.38183420e+02 3.34819520e+00 7.90463009e+00 1.15107954e+02 -20.4409 -7.7389 -2.3107 0.0004 0.0006 0.0010 11.3892 30.4899 50.8423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0052 30.4121 50.7844 59.0431 63.7665 81.3937 92.4964 117.6258 135.6993 150.7097 173.7852 185.3647 196.3431 219.0262 230.4795 260.5738 291.4309 299.0485 306.5682 315.1447 393.9377 421.2344 471.7272 487.8419 568.6311 611.6387 636.0755 691.4358 703.1029 725.3890 733.2027 777.8824 784.5058 792.6915 817.9732 849.9575 891.7012 911.1976 944.5334 990.7586 1011.1868 1028.1974 1046.3170 1060.7800 1069.0340 1078.4056 1096.1580 1098.3460 1109.9141 1126.1115 1147.6425 1155.6071 1207.8726 1237.6627 1257.4606 1269.1217 1272.9001 1287.3296 1290.6025 1300.6337 1324.4750 1327.7852 1353.5357 1358.3476 1364.5534 1390.9266 1396.6811 1397.8213 1453.5089 1457.3023 1462.3014 1464.4996 1465.2456 1474.6702 1476.1233 1477.6326 1482.2842 1485.9230 1577.0086 1618.4942 1650.5388 2955.8975 2966.6890 2973.1241 2976.6801 2978.3977 2986.2020 2996.4230 3008.2622 3015.1127 3018.2678 3022.2503 3038.4192 3050.0220 3069.5856 3073.2051 3075.6844 3078.6223 3105.7457 3123.3806 3417.7017 3623.9426 4.4784 3.9263 2.1664 2.2708 4.2724 3.7103 2.1975 2.6120 5.3531 2.6767 2.0679 1.3968 1.9512 1.1863 1.3407 3.4753 3.9109 4.8404 3.4060 3.7096 3.3255 2.9938 3.1539 3.2363 3.1937 1.4524 2.6223 2.8852 2.5200 1.1295 1.3723 1.4935 1.9880 2.7713 2.1331 2.2278 2.0077 1.4581 1.6306 3.7312 1.6892 1.4868 3.2174 1.6713 2.2594 1.9828 2.1345 2.1890 1.9327 2.6766 2.5872 2.4376 1.4937 1.2717 1.2246 1.4749 1.3345 1.2096 1.0736 1.2519 1.4466 1.3837 1.6241 2.4525 1.6512 1.2173 1.2124 1.2455 1.0783 1.0436 1.0801 1.0582 1.0778 1.0668 1.0427 1.0482 1.0513 1.0801 1.9692 2.4364 5.8281 1.0590 1.0596 1.0363 1.0590 1.0362 1.0601 1.0986 1.0378 1.0896 1.0833 1.0997 1.1027 1.1011 1.1008 1.0992 1.1005 1.0997 1.0995 1.1005 1.0531 1.0983 0.0000 0.0021 0.0033 0.0047 0.0102 0.0145 0.0111 0.0213 0.0581 0.0358 0.0368 0.0283 0.0443 0.0335 0.0420 0.1390 0.1957 0.2550 0.1886 0.2171 0.3041 0.3130 0.4135 0.4538 0.6084 0.3201 0.6251 0.8127 0.7340 0.3502 0.4347 0.5325 0.7209 1.0260 0.8409 0.9482 0.9406 0.7133 0.8571 2.1579 1.0177 0.9261 2.0753 1.1080 1.5214 1.3586 1.5111 1.5559 1.4028 1.9999 2.0077 1.9179 1.2840 1.1477 1.1409 1.3996 1.2739 1.1810 1.0536 1.2478 1.4952 1.4373 1.7531 2.6662 1.8115 1.3876 1.3935 1.4338 1.3423 1.3058 1.3608 1.3372 1.3633 1.3669 1.3386 1.3484 1.3610 1.4051 2.8854 3.7603 9.3546 5.4519 5.4945 5.3969 5.5285 5.4160 5.5699 5.8116 5.5336 5.8363 5.8144 5.9182 5.9982 6.0353 6.1112 6.1168 6.1338 6.1411 6.2484 6.3256 7.2478 8.4980 0.2430 0.6147 0.6632 0.6331 4.5301 1.5717 0.4013 0.1118 2.6779 2.2007 0.4223 0.5296 0.7809 0.8072 0.4348 19.6018 1.4098 5.8969 2.4856 2.7325 0.4084 2.4980 11.2757 9.6466 14.4669 102.3696 0.2462 117.6801 2.7630 90.2501 32.4123 4.9081 1.1518 2.1858 3.5589 10.7599 5.9513 5.6491 24.9146 4.1413 34.5618 1.1407 1.2958 104.6196 10.7265 14.2593 14.8198 6.5881 75.5801 62.5992 76.4762 4.7502 5.0869 4.1530 6.6738 25.9329 16.4580 0.5600 1.2406 4.9410 1.1702 6.3661 13.8878 23.5564 23.3656 8.9935 10.6469 31.5522 0.8667 11.7447 3.5114 9.7930 10.8898 6.4199 12.1059 12.0610 10.1739 17.9560 186.0465 35.5903 307.4800 6.2133 28.0220 36.3102 44.7075 31.3792 48.7684 1.3648 10.1332 7.4765 12.5037 11.6430 4.1350 36.5964 80.5218 53.4925 67.9003 46.4810 18.8937 12.4089 101.7275 68.3363 8 8 8 7 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 1 -0.05 -0.02 -0.04 0.08 -0.15 -0.01 -0.08 0.18 0.05 0.05 0.00 0.09 0.01 -0.07 -0.02 0.01 -0.01 0.02 0.09 0.02 0.02 -0.05 -0.08 -0.05 0.08 0.09 0.08 0.02 -0.09 -0.02 -0.05 -0.14 -0.07 0.17 0.12 0.07 -0.08 0.00 -0.06 -0.19 0.06 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