Gaussian 09 GINC-KIMIK2027 CBGUSER 000277417 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 451.0885479999997 0 1 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10876.inp" -scrdir="/scratch/" chk=000277417.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 000277417 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 18 19 19 20 21 22 23 24 25 25 28 28 28 19 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 28 27 25 27 31 20 21 22 23 24 25 26 29 30 32 33 34 1.3535 1.3525 1.3512 1.3526 1.3553 1.3512 1.3516 1.3523 1.3558 1.3519 1.3508 1.3523 1.3378 1.3364 1.3371 1.3814 1.4564 1.2103 1.4694 1.407 1.022 1.5667 1.5673 1.5671 1.57 1.5668 1.5493 1.5656 1.1199 1.1235 1.096 1.0958 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 25 25 27 1 1 1 2 2 20 3 3 3 4 4 19 5 5 5 6 6 19 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 18 18 18 23 23 29 13 13 13 14 14 15 16 16 17 16 16 16 32 32 33 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 28 27 31 31 2 20 21 20 21 21 4 19 22 19 22 22 6 19 23 19 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 23 29 30 29 30 30 14 15 24 15 24 24 17 18 18 32 33 34 33 34 34 115.1774 117.9229 117.295 118.6168 101.6521 108.2244 108.8261 108.9485 108.9455 118.8691 101.7557 109.1594 108.9707 108.5184 108.8992 118.2686 101.702 108.1043 108.5551 108.9391 109.9441 118.2962 101.8039 109.313 108.6582 108.8161 108.97 118.0513 101.4992 107.7535 110.5873 109.0387 111.6052 115.3932 102.1997 109.7758 109.0931 108.7191 108.4234 117.5233 113.4943 107.9404 108.54 109.8569 110.277 106.4641 104.8528 104.7035 113.0146 105.0938 114.2347 113.969 125.0159 107.8367 127.0426 102.068 110.2042 108.9623 112.057 112.1005 111.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 27 27 27 27 27 27 31 31 31 25 25 31 31 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 19 19 19 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 28 28 28 25 25 25 25 25 25 27 27 27 27 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 17 18 32 33 34 23 29 30 23 29 30 16 17 16 17 3 4 22 3 4 22 3 4 22 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 18 29 30 18 29 30 18 29 30 13 14 15 13 14 15 13 14 15 -5.1484 171.346 169.7635 50.5626 -71.5334 -91.1612 146.8302 31.8194 60.9013 -61.1073 -176.1182 163.1854 -20.4118 11.4979 -172.0993 -72.6376 37.4734 162.0818 177.6159 -72.273 52.3353 52.0762 162.1873 -73.2044 -54.1542 -163.8961 69.6414 55.8834 -53.8585 179.679 -178.5754 71.6827 -54.7799 -59.508 50.8822 175.6817 -169.7146 -59.3244 65.4751 65.8647 176.2549 -58.9457 -69.1775 -178.5629 54.9258 41.2728 -68.1127 165.376 167.251 57.8656 -68.6458 -66.1923 44.8427 168.4051 -176.3363 -65.3013 58.2611 58.9401 169.9751 -66.4625 -57.5791 63.3576 -179.5989 54.6188 175.5555 -67.4011 179.8146 -59.2487 57.7948 69.6967 -170.5259 -49.6859 -40.8522 78.9252 -160.2347 -164.5639 -44.7865 76.0535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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= 16290 NPrTT= 87342 LenC2= 12765 LenP2D= 39629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.85D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00194 0.00260 0.00354 0.00387 0.00568 0.00731 0.00878 0.01141 0.01585 0.01903 0.02422 0.04144 0.04236 0.04282 0.04530 0.04962 0.05137 0.05456 0.05526 0.06771 0.06790 0.06849 0.06910 0.07266 0.07793 0.08831 0.09023 0.09213 0.09951 0.10123 0.10564 0.12601 0.14084 0.14699 0.14768 0.15283 0.15377 0.15934 0.15985 0.16032 0.16066 0.16216 0.19776 0.19919 0.20359 0.20561 0.21089 0.21317 0.22010 0.22106 0.23332 0.24768 0.24957 0.25026 0.25055 0.25113 0.25261 0.25868 0.26150 0.26215 0.26275 0.26502 0.27243 0.27382 0.29194 0.30673 0.31638 0.32085 0.34131 0.34153 0.34254 0.34332 0.35827 0.37488 0.40199 0.44043 0.44287 0.45933 0.48876 0.52637 0.53313 0.54060 0.54163 0.54417 0.54577 0.54639 0.54777 0.54805 0.54864 0.55382 0.57138 0.57895 0.58161 0.59570 0.98426 RFO step: Lambda=-2.46612194D-07. 1 2 3 0.00132448 0.00000173 0.00000000 0.00000080 0.00000012 0.00000012 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 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 D75 D76 D77 D78 2.69259 2.66833 2.67165 2.68203 2.69359 2.66803 2.66816 2.67500 2.71607 2.68486 2.66760 2.67209 2.64243 2.64130 2.64214 2.64128 2.79697 2.37273 2.74051 2.62187 1.92829 2.98545 2.98375 2.98432 2.96559 2.98883 2.90889 2.97732 2.08845 2.08469 2.07646 2.08373 2.08410 2.00408 2.10357 2.10821 2.06905 1.87220 1.83461 1.85963 1.87903 1.86992 2.13459 1.87261 1.86992 1.86361 1.85291 1.85899 2.13265 1.87370 1.82827 1.85989 1.88522 1.91429 2.09035 1.87726 1.89006 1.85807 1.84496 1.86794 2.11464 1.84612 1.83109 1.89350 1.89129 1.94985 2.03889 1.88230 1.90212 1.88423 1.84106 1.86275 2.08251 1.93702 1.95045 1.87658 1.88191 1.91964 1.89811 1.89190 1.88456 1.89904 1.89915 1.94463 1.94294 2.18740 1.90246 2.19324 1.82614 1.92499 1.92587 1.93894 1.93852 1.90842 0.00427 3.13162 3.11983 1.03339 -1.07698 -1.93864 2.24318 0.16150 1.12819 -0.97317 -3.05485 3.10040 -0.05550 0.03192 -3.12398 -1.00675 0.99007 3.12200 -2.99858 -1.00176 1.13016 1.11073 3.10754 -1.04372 -1.00688 -3.00013 1.07625 0.99264 -1.00061 3.07577 -3.11254 1.17740 -1.02940 -1.07945 0.92815 3.05223 -3.07621 -1.06861 1.05547 1.07790 3.08550 -1.07360 -1.02879 -2.99461 1.06837 0.99415 -0.97168 3.09131 -3.09586 1.22149 -0.99870 -1.00092 1.01618 3.10842 -3.00458 -0.98747 1.10477 1.16559 -3.10049 -1.00825 -0.97855 1.16299 -3.05295 1.04979 -3.09185 -1.02461 -3.04220 -0.90066 1.16659 1.18876 -3.00953 -0.88604 -0.83078 1.25411 -2.90558 -2.91198 -0.82709 1.29641 -0.00001 -0.00006 -0.00014 0.00009 -0.00002 -0.00017 -0.00012 -0.00008 -0.00004 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00011 0.00000 -0.00001 -0.00009 0.00000 0.00003 0.00000 0.00000 0.00005 0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00002 0.00003 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00004 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 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00023 0.00013 -0.00002 -0.00028 -0.00016 -0.00016 -0.00002 -0.00006 -0.00004 0.00005 -0.00006 -0.00012 -0.00013 -0.00002 -0.00003 -0.00009 -0.00006 0.00003 -0.00001 0.00016 -0.00002 -0.00002 -0.00006 0.00004 0.00014 -0.00014 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00014 0.00004 0.00003 0.00005 0.00001 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-0.00037 -0.00033 -0.00026 -0.00030 -0.00026 -0.00028 -0.00032 -0.00028 2.69255 2.66822 2.67126 2.68226 2.69358 2.66759 2.66788 2.67480 2.71598 2.68475 2.66754 2.67219 2.64237 2.64120 2.64193 2.64127 2.79693 2.37259 2.74048 2.62197 1.92826 2.98558 2.98392 2.98452 2.96571 2.98897 2.90899 2.97724 2.08843 2.08476 2.07646 2.08372 2.08409 2.00420 2.10367 2.10828 2.06906 1.87223 1.83461 1.85985 1.87899 1.86979 2.13454 1.87269 1.87011 1.86359 1.85269 1.85899 2.13264 1.87386 1.82824 1.85989 1.88509 1.91418 2.09048 1.87740 1.88999 1.85797 1.84497 1.86801 2.11462 1.84614 1.83117 1.89355 1.89129 1.94972 2.03888 1.88221 1.90218 1.88425 1.84109 1.86279 2.08244 1.93702 1.95044 1.87682 1.88184 1.91955 1.89803 1.89194 1.88458 1.89900 1.89924 1.94453 1.94294 2.18742 1.90242 2.19325 1.82617 1.92499 1.92583 1.93895 1.93846 1.90846 0.00430 3.13176 3.11748 1.03102 -1.07939 -1.93735 2.24457 0.16284 1.13246 -0.96881 -3.05054 3.10115 -0.05463 0.02976 -3.12603 -1.00671 0.99018 3.12189 -2.99856 -1.00167 1.13004 1.11102 3.10792 -1.04356 -1.00646 -2.99982 1.07674 0.99314 -1.00022 3.07634 -3.11227 1.17755 -1.02907 -1.08019 0.92755 3.05172 -3.07703 -1.06929 1.05488 1.07739 3.08513 -1.07388 -1.02949 -2.99538 1.06780 0.99359 -0.97231 3.09087 -3.09662 1.22067 -0.99933 -1.00043 1.01661 3.10888 -3.00423 -0.98720 1.10508 1.16587 -3.10028 -1.00800 -0.97939 1.16209 -3.05403 1.04894 -3.09276 -1.02570 -3.04318 -0.90170 1.16537 1.18843 -3.00991 -0.88637 -0.83103 1.25382 -2.90583 -2.91226 -0.82741 1.29612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000030 0.005556 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.167402e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 18 19 19 20 21 22 23 24 25 25 28 28 28 19 19 20 20 21 21 22 22 23 23 24 24 26 26 26 27 28 27 25 27 31 20 21 22 23 24 25 26 29 30 32 33 34 1.4249 1.412 1.4138 1.4193 1.4254 1.4119 1.4119 1.4155 1.4373 1.4208 1.4116 1.414 1.3983 1.3977 1.3982 1.3977 1.4801 1.2556 1.4502 1.3874 1.0204 1.5798 1.5789 1.5792 1.5693 1.5816 1.5393 1.5755 1.1052 1.1032 1.0988 1.1027 1.1029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 27 25 25 27 1 1 1 2 2 20 3 3 3 4 4 19 5 5 5 6 6 19 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 18 18 18 23 23 29 13 13 13 14 14 15 16 16 17 16 16 16 32 32 33 16 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 28 27 31 31 2 20 21 20 21 21 4 19 22 19 22 22 6 19 23 19 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 23 29 30 29 30 30 14 15 24 15 24 24 17 18 18 32 33 34 33 34 34 114.8254 120.5258 120.7916 118.5476 107.2691 105.1156 106.5491 107.6607 107.1384 122.3032 107.2927 107.1387 106.7771 106.1638 106.5124 122.1919 107.355 104.7519 106.5636 108.0153 109.6807 119.7681 107.5592 108.2923 106.4598 105.7083 107.025 121.1597 105.775 104.9135 108.4893 108.3632 111.7181 116.8199 107.848 108.9835 107.9582 105.4853 106.7275 119.319 110.9828 111.7525 107.5203 107.8256 109.9873 108.7534 108.3979 107.9772 108.8068 108.8135 111.4188 111.3225 125.3286 109.0027 125.6632 104.6303 110.2937 110.344 111.0928 111.0689 109.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 28 28 27 27 27 27 27 27 31 31 31 25 25 31 31 1 1 1 2 2 2 21 21 21 1 1 1 2 2 2 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 19 19 19 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 11 12 12 12 22 22 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 28 28 28 25 25 25 25 25 25 27 27 27 27 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 17 18 32 33 34 23 29 30 23 29 30 16 17 16 17 3 4 22 3 4 22 3 4 22 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 18 29 30 18 29 30 18 29 30 13 14 15 13 14 15 13 14 0.2446 179.4285 178.7528 59.2091 -61.7062 -111.0757 128.5248 9.2535 64.6408 -55.7587 -175.0299 177.6399 -3.1797 1.8286 -178.9909 -57.6822 56.7269 178.8772 -171.806 -57.3968 64.7535 63.64 178.0492 -59.8005 -57.6902 -171.8948 61.6647 56.8739 -57.3307 176.2288 -178.3354 67.46 -58.9805 -61.8478 53.1792 174.88 -176.2536 -61.2266 60.4742 61.7592 176.7862 -61.513 -58.9451 -171.5788 61.2132 56.9607 -55.673 177.119 -177.3798 69.9865 -57.2215 -57.3484 58.2231 178.0995 -172.1496 -56.5781 63.2984 66.7836 -177.645 -57.7685 -56.0671 66.6342 -174.9212 60.1485 -177.1502 -58.7056 -174.3051 -51.6039 66.8408 68.1112 -172.4335 -50.7662 -47.5999 71.8553 -166.4774 -166.8439 -47.3887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 451.0885479999997 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.097801 0.000000 2.867801 3.539436 0.000000 2.556335 2.865955 2.097604 0.000000 2.692532 2.709370 4.225661 4.721065 0.000000 3.519592 2.705452 3.631702 4.411887 2.098968 0.000000 4.373713 3.539136 2.761259 3.534053 4.495292 2.717180 0.000000 4.735014 4.241192 2.678290 2.750423 5.878686 4.527375 2.098419 0.000000 4.374031 4.736174 4.099990 5.668601 2.823032 2.605781 4.287584 5.897550 0.000000 3.672971 4.258322 2.207531 4.122341 3.540031 2.854237 3.087686 4.170792 2.096838 0.000000 4.133575 2.215963 4.291070 3.629830 4.336752 3.194184 2.823885 3.544624 5.694035 5.058842 0.000000 5.674972 4.109429 4.751254 4.337255 6.032584 4.404765 2.621941 2.804001 6.634198 5.635573 2.103650 0.000000 5.975702 4.432201 5.862432 4.442517 7.017653 6.034539 4.762803 4.143520 8.391171 7.322635 2.908246 2.665028 0.000000 5.432708 4.540712 4.617644 3.204208 7.016801 6.037363 4.206548 2.744144 7.958548 6.450911 3.565992 2.998281 2.119458 0.000000 4.180649 3.088601 4.586034 2.764762 5.779668 5.311258 4.480159 3.787253 7.406224 6.268593 2.758589 3.538526 2.117887 2.122368 0.000000 6.290241 7.749815 5.167331 7.001044 6.441423 6.628586 6.961472 7.466011 4.548693 4.017179 8.969280 9.509734 10.995649 9.740782 9.634939 0.000000 4.558861 6.248889 3.555971 5.047809 5.578058 5.896767 5.973140 6.049070 4.598277 3.384017 7.619448 8.269055 9.326416 7.961085 7.766895 2.300410 0.000000 4.510618 5.951169 4.241535 5.864278 4.310745 4.909180 5.935069 6.771082 2.900813 2.892477 7.433717 8.380150 9.717101 8.786230 8.264757 2.253540 2.344362 0.000000 1.353507 1.352523 2.381148 2.372760 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0.000000 6.043476 4.636706 4.769087 4.322128 6.421891 4.544584 2.704232 2.700203 6.910625 5.523739 2.283788 0.000000 6.411059 4.616170 5.999716 4.482091 7.053819 5.773496 4.801235 4.244056 8.406106 7.325175 2.879111 2.662604 0.000000 5.599872 4.551965 4.665931 3.078568 7.020359 5.932261 4.337416 2.796265 8.181007 6.656193 3.649240 2.940088 2.267726 0.000000 4.469731 2.872698 4.699780 2.752706 5.548394 4.911862 4.485842 3.913107 7.316320 6.363342 2.762861 3.628291 2.262068 2.273521 0.000000 6.362560 8.048579 5.720312 7.823286 6.535135 6.872703 7.066228 7.948183 4.721623 4.399580 9.213053 9.736912 11.465729 10.358997 10.172147 0.000000 4.706515 6.591968 3.833865 5.818876 5.771136 6.099043 5.866597 6.212114 4.773692 3.681151 7.922449 8.348193 9.814495 8.448528 8.382990 2.357909 0.000000 4.386037 5.969399 4.368130 6.228670 4.280576 4.897158 5.660388 6.776136 2.820141 2.911247 7.381362 8.294108 9.764534 8.895304 8.344554 2.267468 2.352186 0.000000 1.424858 1.412018 2.410607 2.399706 2.381367 2.421830 3.176675 3.891733 3.876356 3.205692 3.327158 4.773330 5.373984 4.836334 3.725654 6.691793 5.198904 4.690822 0.000000 2.387486 2.417272 1.413778 1.419268 3.889136 3.223351 2.426355 2.389188 4.756468 3.290624 3.217731 3.882115 4.758347 3.712925 3.362153 6.864822 5.101728 5.214566 1.579834 0.000000 2.409333 2.408484 3.173659 3.901385 1.425384 1.411861 3.269052 4.751765 2.385278 2.426150 3.752242 5.310067 6.323862 6.083934 4.991883 6.020430 5.063464 3.901722 1.578934 2.766764 0.000000 3.892775 3.191004 2.404510 2.404658 4.781133 3.331323 1.411928 1.415549 5.286930 3.655995 2.438606 2.386451 3.879834 3.057316 3.285607 7.662139 6.086717 6.168497 2.765542 1.579232 3.526022 0.000000 3.097480 3.878232 3.197210 4.706729 2.402059 2.438957 3.656022 5.182171 1.437282 1.420765 5.003602 6.157248 7.562282 7.053756 6.305354 4.507020 3.869765 2.464018 2.723285 3.466850 1.569325 4.219738 0.000000 4.753560 3.277335 3.896836 3.116687 5.305481 3.740791 2.400114 2.411707 6.199607 4.936315 1.411635 1.414007 2.420335 2.458510 2.457466 9.128741 7.613195 7.497221 3.519379 2.753234 4.282185 1.581621 5.318448 0.000000 2.985365 4.560998 3.462689 5.021258 3.012654 3.847878 4.849193 5.925867 2.416305 2.450844 6.210518 7.333791 8.551181 7.764335 7.014906 3.641148 2.865931 1.450218 3.319015 4.051708 2.648044 5.159548 1.539318 6.386767 0.000000 5.165518 3.635095 4.660938 3.096401 6.127915 4.977733 3.875397 3.115698 7.454199 6.230880 2.417949 2.400861 1.398312 1.397715 1.398162 10.223533 8.484911 8.554226 4.196601 3.432727 5.303678 2.724746 6.468938 1.575531 7.341946 0.000000 5.000567 6.759918 4.435022 6.466921 5.455497 5.861825 6.044377 6.813171 4.035538 3.453721 8.066850 8.668749 10.236978 9.097693 8.847983 1.397703 1.255592 1.387432 5.389502 5.562448 4.883156 6.485664 3.471686 7.952913 2.464159 8.963615 0.000000 7.336488 9.108666 6.366861 8.498589 7.847563 8.067014 7.864411 8.448795 6.101490 5.429511 10.186460 10.458592 12.246638 10.936816 10.997691 1.480091 2.763661 3.626968 7.713131 7.651137 7.225066 8.395683 5.752467 9.930841 4.880251 10.972572 2.425154 0.000000 2.948612 4.524834 4.213432 5.385982 2.622588 4.096685 5.569244 6.661359 2.696721 3.376271 6.507174 7.901381 8.857416 8.210393 7.177207 4.315654 3.700152 2.124250 3.502470 4.559253 2.814924 5.774548 2.152304 6.842974 1.105158 7.686920 3.253740 5.604910 0.000000 2.505461 4.409790 2.760888 4.315599 3.505172 4.230977 4.734862 5.385378 3.372736 2.712823 6.155895 7.110946 8.220580 7.183592 6.588685 3.863997 2.375144 2.069627 3.084266 3.531981 2.963431 4.797084 2.178845 6.117972 1.103170 6.928319 2.497709 4.857456 1.795071 0.000000 5.136627 6.532879 5.238889 7.075929 4.524188 5.153408 6.185543 7.530653 2.668095 3.369354 7.845992 8.837698 10.376956 9.664500 9.030162 2.368912 3.235668 1.020405 5.340138 5.987624 4.308000 6.839617 2.850334 8.092907 2.158573 9.229280 2.078300 3.846154 2.546385 3.003991 0.000000 8.297315 10.012139 7.364527 9.527667 8.582463 8.782686 8.667951 9.381977 6.634151 6.173098 11.018935 11.289818 13.168060 11.924263 11.974041 2.054175 3.828554 4.321334 8.629515 8.621542 8.012207 9.302593 6.487122 10.817425 5.682549 11.922686 3.306484 1.098815 6.349653 5.797526 4.304627 0.000000 7.325665 8.988042 5.963533 8.148213 7.990835 7.932893 7.365318 7.810730 6.235087 5.184032 9.832633 9.879485 11.766386 10.384840 10.653332 2.130407 2.732790 3.979508 7.577688 7.302022 7.189121 7.901974 5.763268 9.457397 5.082760 10.507602 2.708321 1.102665 5.954716 4.940125 4.328387 1.815308 0.000000 7.348165 9.294121 6.552601 8.548010 8.124873 8.556566 8.374642 8.754264 6.678657 5.998817 10.592410 10.913272 12.533125 11.109787 11.144299 2.131185 2.764212 3.985620 7.910429 7.854299 7.580165 8.744635 6.194270 10.292396 5.113819 11.211930 2.727476 1.102860 5.733084 4.933236 4.334324 1.815209 1.799391 0.000000 0.3435476 0.0979433 0.0915540 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= 274 274 274 274 275 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 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 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= 16290 NPrTT= 87342 LenC2= 12545 LenP2D= 38837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.06D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 273 273 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2084.85476072874 -2084.09638498810 0.758375740643 -2085.10042616414 -1.004041176041 -2085.27232765204 -0.171901487899 -2085.32202365892 -0.049696006880 -2085.35432231413 -0.032298655214 -2085.35513946309 -0.000817148954 -2085.35531802766 -0.000178564569 -2085.35532605616 -0.000008028507 -2085.35524787367 0.000078182497 -2085.35524838903 -0.000000515369 -2085.35524884164 -0.000000452602 -2085.35524918960 -0.000000347964 -2085.35524928665 -0.000000097047 -2085.35524929030 -0.000000003653 -2085.35524929039 -0.000000000090 -2085.35524929053 -0.000000000141 -2085.35524929 17 2.079871161928e+03 -1.192415710864e+04 4.267179487372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33144457e+00 1.86417382e-01 3.96554540e-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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.040391227 -0.011034249 0.046385052 -0.037603119 0.030540104 0.002792430 0.035767869 -0.027011401 -0.014095936 -0.037710274 -0.016010569 0.046474244 0.015441863 0.043805033 0.040799526 -0.030207404 -0.005386557 -0.052850122 0.022041645 0.037652569 -0.040220077 -0.009836171 -0.057964030 0.008451797 0.023598630 0.050405203 -0.034684508 -0.000051045 -0.049990314 -0.025094219 -0.003986479 0.049423859 0.009307068 -0.022428628 -0.026666054 -0.047275496 -0.054575208 0.026202178 -0.027026215 0.014396819 -0.066336947 -0.011722431 0.028994389 0.032651092 0.053035161 0.004441075 0.010692281 -0.007547103 -0.036670767 -0.036848446 0.036374646 -0.021672763 -0.004553625 -0.003152341 0.009750882 -0.008833554 -0.024200447 -0.007126351 0.019426725 -0.014282836 0.014824586 -0.027618817 0.005835810 -0.009198550 0.012611290 0.022265979 -0.000186063 0.005224126 0.045271035 0.003364120 -0.015773670 0.018545812 0.006234847 0.006668059 0.021593589 0.008792871 0.002473585 -0.008653895 0.030557389 0.047423715 -0.028844651 0.004516068 -0.000221760 -0.007020630 -0.005515387 -0.006746705 -0.005821425 0.005059070 0.004593456 -0.010974746 0.003694744 -0.002494512 0.000785636 0.003150756 -0.006779289 0.000658131 -0.001338866 -0.004823294 0.000463265 0.003088224 -0.004699484 0.004427894 0.066336947 0.026189823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2085.44687431543 -2085.44689644602 -0.000022130588 -2085.44689627324 0.000000172774 -2085.44689659794 -0.000000324698 -2085.44689660525 -0.000000007306 -2085.44689660691 -0.000000001666 -2085.44689660713 -0.000000000222 -2085.44689660707 0.000000000065 -2085.44689661 8 2.076997831965e+03 -1.174805090760e+04 4.181236062539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854677. IVT= 277914 IEndB= 277914 NGot= 939524096 MDV= 24246152 LenX= 24246152 LenY= 24160447 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.03389 0.92091 1.38114 1.35627 1.16280 0.45889 0.45991 0.35712 1.13105 0.86118 1.03590 0.91036 1.14018 1.38821 1.37544 0.33915 0.47822 0.46172 1.13105 0.86118 1.03625 0.90796 1.41359 1.10628 1.38437 0.49135 0.31832 0.47227 1.13105 0.86118 1.03529 0.91153 1.40600 1.30696 1.19143 0.48706 0.43441 0.36148 1.13237 0.85935 0.94998 0.88175 1.07153 1.10863 1.24352 0.27413 0.32662 0.44624 1.13253 0.85919 0.97486 0.85192 1.18060 1.13266 1.06913 0.39219 0.31406 0.36413 1.15906 0.83130 0.81759 0.69314 0.99883 0.98192 1.15748 0.19992 0.13869 0.39259 1.17472 0.81378 0.78981 0.46708 0.74959 0.86249 0.75988 0.04850 0.01996 0.06130 1.17471 0.81378 0.78868 0.47339 0.74649 0.83752 0.79049 0.04650 0.05299 0.03223 1.17471 0.81373 0.78725 0.47202 0.88524 0.74424 0.74436 0.05534 0.07494 0.01892 1.17471 0.81379 0.78983 0.45408 0.87278 0.71742 0.78639 0.04623 0.04196 0.04526 1.17476 0.81373 0.79235 0.43238 0.88920 0.67672 0.79476 0.04570 0.00175 0.07162 1.17470 0.81381 0.79285 0.45366 0.90439 0.70110 0.77434 0.06651 0.04667 0.06322 1.17420 0.81428 0.72958 0.66285 0.79083 0.99725 0.89302 0.05585 0.25272 0.10158 1.17482 0.81394 0.82253 0.27705 0.79878 0.71388 0.79037 0.07843 0.07801 0.07894 1.17453 0.81441 0.80229 0.12620 0.80749 0.86253 0.79688 0.09220 0.07400 0.13988 1.17437 0.81434 0.75222 0.67185 0.91703 0.72746 0.98259 0.17487 0.07588 0.20098 0.50660 0.21318 0.49811 0.21062 0.48476 0.16963 0.51294 0.25156 0.50991 0.24290 0.51033 0.24664 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 F F F F F F F F F F F F F F F O O N C C C C C C C C C C H H H H H H -0.135361 -0.121382 -0.116153 -0.125896 -0.138211 -0.124154 -0.117137 -0.118186 -0.169878 -0.143947 -0.120766 -0.123174 -0.121405 -0.122623 -0.126390 -0.294136 -0.271267 -0.370526 0.252879 0.243213 0.229251 0.257551 0.307022 0.208765 -0.472157 0.373242 0.309598 -0.491595 0.280216 0.291277 0.345614 0.235495 0.247186 0.243034 0.00000 1.31845869e+00 1.88041910e-01 2.01885771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3512 0.4780 0.5131 3.4238 -135.5125 -159.9767 -162.5285 -1.1206 -0.9893 4.9377 17.1601 -7.3041 -9.8559 -1.1206 -0.9893 4.9377 162.9230 -12.7653 -6.7633 23.7750 -44.2759 -12.1964 -7.6979 0.0336 -8.2551 18.6095 -8811.4086 -1878.7056 -1087.6797 -371.3344 -122.2551 11.7037 14.7256 -15.8116 -9.1469 -1746.1865 -1862.8405 -496.8225 64.1643 -32.3128 29.3972 0 -2085.4468966 6.601E-9 5.444E-5 12.758081,-5.4304413,-7.3276398,-0.833161,-0.7355306,3.6710713 C01 [X(C10H6F15N1O2)] 1.3184587 0.1880419 0.2018858 @ -0.000020331 -0.000006995 0.000001534 0.000050619 -0.000019976 -0.000017236 -0.000119617 0.000069496 -0.000008975 -0.000054846 0.000004601 0.000079892 0.000003038 -0.000025318 0.000003675 0.000095205 -0.000067472 0.000130308 -0.000056509 -0.000000938 0.000109962 0.000009047 0.000075750 0.000011941 -0.000019051 -0.000039486 0.000006898 0.000014492 0.000026137 0.000030315 -0.000019329 -0.000021104 -0.000015736 -0.000008776 -0.000009689 -0.000038580 0.000013366 -0.000003784 -0.000007168 0.000006031 0.000012854 -0.000013547 0.000004496 -0.000059625 -0.000096819 0.000002062 -0.000014372 0.000005228 0.000045504 0.000065628 -0.000032807 -0.000046604 0.000003478 -0.000087498 -0.000082823 0.000039229 0.000077232 0.000215259 -0.000058879 -0.000040178 -0.000096710 0.000094060 -0.000138637 0.000034247 -0.000107429 -0.000135059 0.000044776 0.000012480 -0.000092516 -0.000015582 0.000044264 0.000020509 0.000017223 0.000002277 -0.000017236 0.000011234 0.000050265 0.000117432 -0.000032984 -0.000083050 0.000052122 -0.000003353 0.000005661 0.000007805 -0.000006761 0.000000922 0.000001024 -0.000011359 -0.000000504 0.000031981 0.000024930 0.000013928 0.000048586 -0.000000787 -0.000004235 0.000003003 0.000001890 0.000000888 0.000003683 0.000002002 0.000000939 -0.000001138 451.0885479999997 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000277417 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H6F15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 451.0885479999997 0 1 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11925.inp" -scrdir="/scratch/" chk=000277417-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 000277417 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 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000231 0.000057 0.023279 0.008559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3404.3701392054 292 696 292 112 112 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 0 451.0885479999997 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284412 0.000000 2.708839 3.621276 0.000000 2.683081 2.732753 2.281663 0.000000 2.695331 2.692193 4.369538 4.752963 0.000000 3.628025 2.753285 3.855986 4.434702 2.285971 0.000000 4.404319 3.797901 2.797188 3.629557 4.634946 2.764244 0.000000 4.749829 4.414392 2.664171 2.742398 6.044970 4.671796 2.281068 0.000000 4.319145 4.775359 4.587989 6.031162 2.709162 2.741121 4.477999 6.330082 0.000000 3.815140 4.431765 2.746432 4.646994 3.633436 2.788525 2.835164 4.381386 2.279178 0.000000 4.676366 2.769534 4.458175 3.785299 4.544934 2.947007 2.760950 3.636190 5.644873 4.896480 0.000000 6.043475 4.636706 4.769087 4.322128 6.421891 4.544583 2.704231 2.700203 6.910624 5.523739 2.283788 0.000000 6.411060 4.616170 5.999717 4.482092 7.053819 5.773497 4.801235 4.244056 8.406106 7.325175 2.879112 2.662604 0.000000 5.599873 4.551966 4.665932 3.078568 7.020359 5.932261 4.337415 2.796265 8.181007 6.656194 3.649239 2.940088 2.267726 0.000000 4.469731 2.872698 4.699780 2.752706 5.548393 4.911862 4.485841 3.913106 7.316320 6.363342 2.762861 3.628291 2.262068 2.273521 0.000000 6.362560 8.048579 5.720312 7.823287 6.535135 6.872703 7.066229 7.948182 4.721623 4.399580 9.213053 9.736911 11.465729 10.358997 10.172147 0.000000 4.706515 6.591968 3.833864 5.818876 5.771136 6.099043 5.866597 6.212114 4.773692 3.681151 7.922449 8.348192 9.814495 8.448528 8.382990 2.357908 0.000000 4.386037 5.969400 4.368130 6.228670 4.280576 4.897159 5.660388 6.776136 2.820141 2.911247 7.381362 8.294108 9.764535 8.895305 8.344554 2.267467 2.352186 0.000000 1.424858 1.412018 2.410607 2.399706 2.381366 2.421830 3.176675 3.891733 3.876355 3.205692 3.327158 4.773330 5.373984 4.836335 3.725653 6.691793 5.198905 4.690822 0.000000 2.387487 2.417273 1.413778 1.419269 3.889136 3.223351 2.426355 2.389188 4.756467 3.290624 3.217732 3.882115 4.758348 3.712926 3.362154 6.864821 5.101728 5.214566 1.579834 0.000000 2.409333 2.408485 3.173659 3.901386 1.425384 1.411861 3.269052 4.751764 2.385277 2.426150 3.752241 5.310066 6.323862 6.083934 4.991882 6.020430 5.063464 3.901722 1.578934 2.766763 0.000000 3.892775 3.191004 2.404510 2.404659 4.781132 3.331323 1.411927 1.415548 5.286930 3.655995 2.438605 2.386451 3.879834 3.057316 3.285607 7.662139 6.086718 6.168497 2.765543 1.579232 3.526021 0.000000 3.097480 3.878232 3.197210 4.706729 2.402058 2.438957 3.656022 5.182171 1.437282 1.420765 5.003601 6.157247 7.562283 7.053756 6.305353 4.507020 3.869766 2.464019 2.723285 3.466850 1.569325 4.219738 0.000000 4.753560 3.277335 3.896837 3.116688 5.305481 3.740791 2.400114 2.411707 6.199607 4.936316 1.411635 1.414007 2.420336 2.458509 2.457466 9.128741 7.613195 7.497221 3.519380 2.753235 4.282185 1.581622 5.318449 0.000000 2.985365 4.560998 3.462689 5.021258 3.012654 3.847878 4.849193 5.925867 2.416305 2.450844 6.210518 7.333790 8.551182 7.764336 7.014906 3.641147 2.865931 1.450218 3.319016 4.051708 2.648045 5.159549 1.539319 6.386767 0.000000 5.165518 3.635094 4.660938 3.096401 6.127914 4.977732 3.875397 3.115698 7.454199 6.230880 2.417949 2.400861 1.398312 1.397715 1.398162 10.223533 8.484911 8.554226 4.196601 3.432728 5.303677 2.724746 6.468938 1.575531 7.341946 0.000000 5.000567 6.759919 4.435022 6.466922 5.455498 5.861825 6.044378 6.813171 4.035538 3.453721 8.066851 8.668748 10.236978 9.097693 8.847983 1.397703 1.255592 1.387432 5.389503 5.562448 4.883156 6.485664 3.471686 7.952914 2.464159 8.963615 0.000000 7.336488 9.108666 6.366860 8.498589 7.847563 8.067014 7.864411 8.448794 6.101490 5.429510 10.186459 10.458592 12.246638 10.936816 10.997690 1.480091 2.763661 3.626967 7.713131 7.651136 7.225065 8.395682 5.752467 9.930841 4.880251 10.972572 2.425154 0.000000 2.948612 4.524835 4.213432 5.385983 2.622589 4.096686 5.569245 6.661358 2.696722 3.376272 6.507174 7.901381 8.857417 8.210393 7.177207 4.315653 3.700152 2.124250 3.502471 4.559253 2.814925 5.774548 2.152305 6.842975 1.105158 7.686920 3.253740 5.604909 0.000000 2.505460 4.409790 2.760888 4.315600 3.505171 4.230976 4.734862 5.385377 3.372735 2.712823 6.155895 7.110945 8.220580 7.183592 6.588684 3.863997 2.375144 2.069627 3.084266 3.531980 2.963431 4.797083 2.178845 6.117972 1.103170 6.928318 2.497709 4.857457 1.795071 0.000000 5.136627 6.532879 5.238889 7.075929 4.524188 5.153408 6.185544 7.530653 2.668095 3.369354 7.845992 8.837698 10.376956 9.664500 9.030162 2.368911 3.235668 1.020405 5.340138 5.987624 4.308000 6.839617 2.850334 8.092908 2.158573 9.229280 2.078300 3.846154 2.546385 3.003991 0.000000 8.297315 10.012140 7.364527 9.527667 8.582463 8.782687 8.667951 9.381976 6.634152 6.173098 11.018935 11.289818 13.168060 11.924263 11.974041 2.054176 3.828554 4.321334 8.629515 8.621542 8.012207 9.302592 6.487122 10.817425 5.682549 11.922686 3.306484 1.098815 6.349653 5.797527 4.304627 0.000000 7.325665 8.988042 5.963533 8.148213 7.990835 7.932893 7.365319 7.810730 6.235087 5.184032 9.832633 9.879484 11.766387 10.384840 10.653332 2.130407 2.732789 3.979508 7.577688 7.302022 7.189121 7.901974 5.763269 9.457397 5.082760 10.507602 2.708321 1.102664 5.954716 4.940126 4.328387 1.815308 0.000000 7.348165 9.294122 6.552601 8.548011 8.124873 8.556566 8.374642 8.754264 6.678656 5.998817 10.592410 10.913271 12.533126 11.109788 11.144299 2.131185 2.764212 3.985620 7.910429 7.854299 7.580165 8.744635 6.194271 10.292397 5.113820 11.211930 2.727476 1.102860 5.733083 4.933236 4.334324 1.815208 1.799390 0.000000 C10H6F15NO2 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 0 451.0885479999997 AuxInfo=1/0/N:28,25,27,23,21,19,20,22,24,26,9,10,5,6,1,2,3,4,7,8,11,12,13,14,15,18,17,16/E:(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25)/CRV:3.3,27.1/rA:34FFFFFFFFFFFFFFFOO1NCCCCCCCCC3CHHHHHH/rB:;;;;;;;;;;;;;;;;;s1s2;s3s4s19;s5s6s19;s7s8s20;s9s10s21;s11s12s22;s18s23;s13s14s15s24;s16s17s18;s16;s25;s25;s18;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3435476 0.0979433 0.0915540 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= 16290 NPrTT= 87342 LenC2= 12545 LenP2D= 38837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.06D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 273 273 273 273 273 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2084.88087427965 -2083.11159958842 1.769274691227 -2084.34185732408 -1.230257735660 -2085.40700925124 -1.065151927155 -2085.44000173964 -0.032992488402 -2085.44103526510 -0.001033525457 -2085.44592470161 -0.004889436510 -2085.44664561797 -0.000720916367 -2085.44691298171 -0.000267363742 -2085.44692821857 -0.000015236858 -2085.44689803198 0.000030186594 -2085.44689898827 -0.000000956287 -2085.44689896745 0.000000020818 -2085.44689924001 -0.000000272566 -2085.44689925163 -0.000000011620 -2085.44689925241 -0.000000000777 -2085.44689925254 -0.000000000135 -2085.44689925255 -0.000000000009 -2085.44689925 18 2.076997844587e+03 -1.174805093350e+04 4.181236050453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855149. IVT= 278386 IEndB= 278386 NGot= 939524096 MDV= 24245680 LenX= 24245680 LenY= 24159975 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= 42778 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927587411. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.46D+02 4.69D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 6.92D+01 1.83D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.91D-01 7.39D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 6.06D-04 2.68D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.26D-07 4.61D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.85D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.36D-14 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 530 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.641 -9.690 129.017 -3.473 -1.383 108.463 214.647 -2.260 236.438 -9.487 -10.543 194.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3809.700S 2018-03-20T16:59:01.000+01:00 -24.35845 -24.35832 -24.35827 -24.35825 -24.35793 -24.35773 -24.35771 -24.35587 -24.35545 -24.35444 -24.35443 -24.34656 -24.34550 -24.32574 -24.32247 -18.81791 -18.76420 -14.05873 -10.21553 -10.17317 -10.17207 -10.17081 -10.17025 -10.15638 -10.12936 -10.06468 -9.99252 -9.95996 -1.25367 -1.23844 -1.22668 -1.21721 -1.20705 -1.20086 -1.17908 -1.17455 -1.17078 -1.16881 -1.16634 -1.16335 -1.16129 -1.15348 -1.12868 -1.02645 -0.94521 -0.88706 -0.82312 -0.79936 -0.76942 -0.73759 -0.70809 -0.68208 -0.66139 -0.64363 -0.62264 -0.59642 -0.59034 -0.58843 -0.58383 -0.57805 -0.57468 -0.57019 -0.56376 -0.56015 -0.55008 -0.54429 -0.53796 -0.53354 -0.53262 -0.51940 -0.51450 -0.48973 -0.46508 -0.45684 -0.45523 -0.45070 -0.44714 -0.44130 -0.43855 -0.43747 -0.43442 -0.42579 -0.42339 -0.42086 -0.42056 -0.41700 -0.41567 -0.41426 -0.41149 -0.40991 -0.40756 -0.40615 -0.40551 -0.40461 -0.40103 -0.39992 -0.39614 -0.39366 -0.39139 -0.38884 -0.38621 -0.38398 -0.37758 -0.37711 -0.36985 -0.36784 -0.36146 -0.34669 -0.32317 -0.26521 -0.25059 -0.24759 -0.10685 -0.10603 -0.07944 -0.07608 -0.05028 -0.04427 -0.02535 -0.01042 -0.00567 0.00070 0.01436 0.02635 0.03063 0.03727 0.04232 0.05695 0.06128 0.07423 0.07889 0.08509 0.09586 0.09926 0.10834 0.11683 0.12200 0.13159 0.13606 0.15527 0.16091 0.16628 0.17241 0.18365 0.20322 0.21261 0.21830 0.22379 0.22609 0.23310 0.24426 0.25006 0.25775 0.26734 0.27484 0.27915 0.28719 0.29413 0.29827 0.30650 0.32599 0.33057 0.33937 0.34019 0.35818 0.36436 0.39312 0.40151 0.41144 0.42068 0.42435 0.43875 0.44814 0.47859 0.48256 0.50510 0.54969 0.55556 0.57319 0.60063 0.60792 0.65288 0.65828 0.66314 0.67008 0.69063 0.69974 0.70875 0.71999 0.72873 0.73622 0.74479 0.75712 0.76680 0.77478 0.78808 0.79244 0.79509 0.80590 0.81867 0.82623 0.83003 0.84045 0.84598 0.85835 0.87164 0.88141 0.89390 0.90371 0.91773 0.92357 0.93714 0.94936 0.95663 0.97833 0.98746 0.98940 0.99720 1.01146 1.01498 1.01973 1.02645 1.03542 1.03906 1.04840 1.05666 1.06604 1.07162 1.07971 1.08636 1.08981 1.09665 1.11266 1.12224 1.13032 1.13684 1.16022 1.17410 1.19887 1.20311 1.22963 1.23971 1.26551 1.28715 1.31310 1.36579 1.43602 1.63563 1.66900 1.73932 1.75493 1.82917 1.84339 1.87889 1.93993 1.96805 1.96970 1.98857 2.01638 2.05379 2.06280 2.07786 2.08378 2.11274 22.09463 22.20895 22.29282 22.33776 22.36201 22.40077 22.41370 22.43179 22.49389 22.54582 31.45151 41.48959 41.51397 52.84525 52.85738 52.88191 52.89400 52.92520 52.94213 52.94503 52.95204 52.96136 52.97058 52.97185 52.98102 52.98219 52.99280 53.00390 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 F F F F F F F F F F F F F F F O O N C C C C C C C C C C H H H H H H -0.135360 -0.121376 -0.116157 -0.125900 -0.138207 -0.124156 -0.117146 -0.118183 -0.169879 -0.143953 -0.120771 -0.123172 -0.121404 -0.122626 -0.126392 -0.294135 -0.271268 -0.370546 0.252895 0.243218 0.229221 0.257551 0.307046 0.208786 -0.472139 0.373238 0.309595 -0.491598 0.280215 0.291271 0.345616 0.235495 0.247186 0.243035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F F F F F F F F F F O O N C C C C C C C C C C -0.135360 -0.121376 -0.116157 -0.125900 -0.138207 -0.124156 -0.117146 -0.118183 -0.169879 -0.143953 -0.120771 -0.123172 -0.121404 -0.122626 -0.126392 -0.294135 -0.271268 -0.024929 0.252895 0.243218 0.229221 0.257551 0.307046 0.208786 0.099347 0.373238 0.309595 0.234119 0.00000 1.31689195e+00 2.00921499e-01 1.99692840e-01 1.53641379e+02 -9.68957947e+00 1.29016650e+02 -3.47267324e+00 -1.38283189e+00 1.08462948e+02 -1.1367 -0.0009 -0.0004 0.0006 3.8572 7.1365 17.3105 26.5168 32.7930 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 16.9579 26.4608 32.7589 40.5295 43.1718 54.7924 62.7103 77.8437 82.7332 92.9067 115.5832 125.9438 129.9897 135.4853 145.3422 160.1001 174.2163 194.9831 199.3918 211.9286 233.4769 244.3273 248.3637 255.5552 256.6614 275.9864 278.6382 290.0048 290.1366 299.1485 305.4595 313.0322 317.5014 330.5312 335.6013 366.9625 398.5062 414.6476 426.0445 446.3877 463.5912 491.0847 514.4763 520.0259 558.6740 559.9066 572.2098 579.3101 586.9914 590.4580 638.4688 654.5828 698.3358 724.0181 810.2993 835.6071 859.1123 903.1590 916.2817 958.9599 978.5937 985.3607 1011.5754 1014.5012 1028.6456 1029.7893 1043.4939 1048.0721 1074.4186 1084.6713 1097.1984 1112.6166 1119.8692 1126.9793 1137.3091 1145.8875 1152.6330 1154.0185 1160.8017 1168.5267 1189.4374 1215.1351 1284.9265 1379.1316 1427.0615 1441.1411 1453.4356 1467.7209 1499.4293 1668.5480 3006.5624 3020.0112 3090.1171 3109.4917 3150.5593 3579.4867 7.8387 9.2047 7.5650 13.4825 12.7193 7.4255 6.4131 6.7646 1.3375 11.8802 17.5396 8.2617 16.5655 8.1370 6.4383 9.1344 13.7050 15.6470 4.5273 17.6272 16.6084 14.9558 15.2650 7.7862 15.1548 15.7966 16.0404 15.0293 18.0435 16.5525 16.2720 8.6831 17.5144 18.4922 4.4022 6.6194 9.0816 11.7068 14.3642 14.8362 17.5167 6.7523 16.6428 6.6607 14.7134 9.7958 1.3683 6.2158 17.2363 16.1213 5.4086 17.1263 10.4336 7.4668 12.7481 3.4227 12.4672 7.1463 7.5437 12.1628 13.4715 7.7643 10.2783 10.4927 12.3461 12.8083 13.0367 11.8917 11.0694 13.1450 3.1451 11.5197 1.2760 9.5628 10.0130 10.6788 2.1035 3.5264 10.1019 5.7574 12.3371 2.0987 1.2319 1.3329 1.1545 1.0797 1.0496 1.0607 1.8702 8.5437 1.0297 1.0617 1.1015 1.1051 1.1047 1.0778 0.0013 0.0038 0.0048 0.0130 0.0140 0.0131 0.0149 0.0242 0.0054 0.0604 0.1381 0.0772 0.1649 0.0880 0.0801 0.1379 0.2451 0.3505 0.1060 0.4665 0.5334 0.5260 0.5548 0.2996 0.5882 0.7089 0.7337 0.7447 0.8949 0.8727 0.8945 0.5013 1.0402 1.1903 0.2921 0.5252 0.8497 1.1859 1.5362 1.7418 2.2181 0.9594 2.5954 1.0613 2.7057 1.8094 0.2640 1.2291 3.4991 3.3115 1.2990 4.3236 2.9979 2.3061 4.9316 1.4081 5.4215 3.4345 3.7316 6.5900 7.6010 4.4416 6.1968 6.3627 7.6968 8.0028 8.3637 7.6962 7.5287 9.1118 2.2308 8.4020 0.9428 7.1559 7.6308 8.2615 1.6465 2.7670 8.0199 4.6318 10.2836 1.8257 1.1983 1.4937 1.3852 1.3212 1.3064 1.3463 2.4774 14.0144 5.4839 5.7050 6.1972 6.2955 6.4606 8.1367 0.1844 0.0986 0.8427 0.7576 0.2457 0.3095 3.3429 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