Gaussian 09 GINC-KIMIK2075 CBGUSER 000117428 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8208.inp" -scrdir="/scratch/" chk=000117428.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117428 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 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 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 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 2 5 7 3 13 14 4 15 16 6 17 18 6 8 9 10 19 20 11 21 12 22 23 24 25 12 26 27 1.4622 1.3959 1.4559 1.5214 1.0963 1.0972 1.5218 1.0978 1.0955 1.5096 1.0963 1.0968 1.4164 1.4089 1.4058 1.5192 1.0953 1.0977 1.3985 1.0862 1.3901 1.0874 1.0951 1.0941 1.0947 1.388 1.0863 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 6 6 17 1 1 6 4 4 5 1 1 1 10 10 19 5 5 11 6 6 12 7 7 7 23 23 24 8 8 12 9 9 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 7 3 13 14 13 14 14 4 15 16 15 16 16 6 17 18 17 18 18 6 8 8 5 9 9 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 12 26 26 11 27 27 119.1261 117.8586 121.284 110.6863 110.3629 109.5765 108.6955 110.3206 107.1308 109.7392 109.6501 110.3542 109.8384 109.9426 107.2819 111.178 108.9426 109.9844 110.304 108.4785 107.8947 120.7605 122.2993 116.9309 120.8953 118.21 120.8642 111.1884 112.3532 109.193 111.3278 108.0721 104.3809 121.8714 121.8358 116.2908 120.5967 120.2305 119.1725 111.1567 111.9889 110.1226 107.6461 107.8722 107.8954 120.1763 119.8363 119.987 119.5419 120.2083 120.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 2 2 7 7 2 2 2 5 5 5 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 1 1 8 8 1 1 6 6 4 4 5 5 1 1 1 19 19 19 20 20 20 5 5 21 21 6 6 22 22 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 13 14 3 13 14 6 8 6 8 10 19 20 10 19 20 4 15 16 4 15 16 4 15 16 6 17 18 6 17 18 6 17 18 5 9 5 9 5 9 4 9 4 9 11 21 11 21 12 22 12 22 23 24 25 23 24 25 23 24 25 12 26 12 26 11 27 11 27 9 27 9 27 -40.5408 -160.913 81.3472 154.2477 33.8755 -83.8643 11.2803 -169.8628 175.9691 -5.1741 83.467 -151.0 -35.6913 -81.4089 44.124 159.4328 59.5965 -61.1324 -179.0965 -179.0418 60.2294 -57.7348 -61.8536 177.4175 59.4534 -49.6574 -171.4208 70.5132 70.9575 -50.8059 -168.8719 -171.2115 67.0251 -51.0409 21.7384 -160.2541 142.7054 -39.2871 -99.32 78.6874 -1.4721 -179.4265 179.6117 1.6573 -179.9318 0.6109 -1.0336 179.5091 -179.3436 0.8583 -1.3355 178.8664 -58.8351 61.617 -178.3247 175.0625 -64.4854 55.5729 60.9914 -178.5565 -58.4982 0.0575 -179.7052 179.5433 -0.2194 0.3053 -179.681 -179.8945 0.1193 0.3283 -179.6855 -179.9094 0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5072 LenP2D= 17781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00462 0.00726 0.00926 0.01188 0.01320 0.01457 0.01973 0.02029 0.02090 0.02144 0.02175 0.02208 0.02238 0.03383 0.03599 0.04207 0.04781 0.05241 0.05583 0.05661 0.05671 0.05759 0.06224 0.07777 0.07862 0.09227 0.09290 0.09855 0.10442 0.12079 0.13084 0.15924 0.15998 0.16000 0.16004 0.16023 0.16103 0.16421 0.18809 0.19792 0.22113 0.22597 0.22674 0.23993 0.24572 0.27734 0.28695 0.29974 0.30533 0.31712 0.33914 0.33951 0.33986 0.34074 0.34084 0.34133 0.34197 0.34284 0.34373 0.34700 0.34748 0.35096 0.35237 0.35320 0.35705 0.36496 0.38350 0.39556 0.41483 0.44179 0.45620 0.47250 0.47681 0.49227 RFO step: Lambda=-2.62178692D-08. 1 2 0.00083871 0.00000039 0.00000053 0.00000043 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 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 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 2.78997 2.66456 2.78236 2.91047 2.09117 2.10664 2.91394 2.09023 2.08996 2.88133 2.09017 2.09826 2.71828 2.70158 2.66579 2.92890 2.09038 2.09176 2.66349 2.06700 2.67105 2.07527 2.08818 2.08622 2.09032 2.66897 2.07201 2.06898 2.09336 2.04038 2.11827 1.93831 1.88302 1.94380 1.92269 1.90481 1.86996 1.91018 1.90332 1.91038 1.92253 1.93267 1.88438 1.94346 1.92845 1.90063 1.91745 1.91680 1.85491 2.10279 2.11895 2.06129 2.10448 2.09546 2.08325 1.99550 1.90866 1.87689 1.91814 1.90670 1.85211 2.11544 2.10102 2.06672 2.13356 2.06301 2.08661 1.93645 1.93607 1.93032 1.88468 1.88488 1.88966 2.10618 2.07867 2.09833 2.06647 2.10645 2.11027 -0.67172 -2.78047 1.45520 2.73182 0.62306 -1.42445 0.17344 -2.98713 3.04117 -0.11941 1.50210 -2.62209 -0.61825 -1.37356 0.78544 2.78927 1.02019 -1.08400 3.14123 3.10538 1.00119 -1.05676 -1.12931 3.04969 0.99174 -0.88459 -3.02052 1.23155 1.20786 -0.92807 -2.95918 -2.99214 1.15512 -0.87600 0.41490 -2.72702 2.55717 -0.58476 -1.69177 1.44949 -0.03970 3.10222 3.12025 -0.02101 -3.10551 0.04055 0.01754 -3.11959 -3.12733 0.01400 0.01393 -3.12792 -1.06379 1.03105 3.12810 3.06550 -1.12284 0.97421 1.04008 3.13492 -1.05122 -0.00633 3.14027 3.13088 -0.00571 -0.00241 3.13813 3.13945 -0.00320 -0.00154 3.14111 3.13499 -0.00555 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00003 0.00000 -0.00008 0.00004 0.00006 -0.00003 0.00006 0.00001 0.00016 0.00001 -0.00003 -0.00003 0.00002 -0.00004 -0.00010 0.00007 0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00006 -0.00005 -0.00005 0.00002 0.00005 -0.00004 0.00017 0.00001 -0.00005 -0.00011 0.00002 -0.00005 -0.00011 -0.00008 0.00021 -0.00021 0.00008 0.00012 0.00005 -0.00001 -0.00004 0.00004 -0.00008 0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00007 0.00003 -0.00003 0.00007 -0.00002 -0.00004 0.00000 0.00001 0.00007 -0.00008 0.00001 -0.00010 0.00006 0.00004 0.00057 0.00054 0.00064 0.00031 0.00028 0.00038 -0.00080 -0.00076 -0.00052 -0.00048 0.00104 0.00097 0.00095 0.00077 0.00070 0.00068 -0.00014 -0.00011 -0.00003 -0.00015 -0.00012 -0.00004 -0.00015 -0.00013 -0.00004 0.00011 0.00050 0.00028 0.00016 0.00056 0.00034 0.00005 0.00044 0.00022 -0.00039 -0.00008 -0.00071 -0.00040 -0.00064 -0.00033 0.00069 0.00038 0.00065 0.00034 -0.00035 -0.00042 -0.00031 -0.00037 -0.00041 -0.00038 -0.00010 -0.00007 0.00059 0.00057 0.00062 0.00068 0.00066 0.00070 0.00066 0.00063 0.00068 0.00003 0.00002 0.00010 0.00008 -0.00018 -0.00023 -0.00021 -0.00027 0.00021 0.00027 0.00022 0.00028 0.00006 -0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00006 -0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00006 -0.00008 -0.00007 -0.00001 -0.00005 0.00004 -0.00006 0.00005 -0.00001 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00005 0.00000 0.00014 -0.00013 0.00005 -0.00013 0.00009 -0.00001 -0.00007 0.00008 0.00004 -0.00003 -0.00001 0.00001 -0.00006 -0.00008 0.00001 0.00006 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00028 0.00032 0.00028 0.00033 0.00037 0.00033 -0.00036 -0.00029 -0.00041 -0.00035 0.00002 0.00019 0.00029 0.00007 0.00023 0.00034 -0.00007 -0.00013 -0.00016 -0.00004 -0.00010 -0.00013 -0.00015 -0.00021 -0.00024 -0.00008 -0.00007 0.00002 -0.00003 -0.00002 0.00007 0.00004 0.00005 0.00014 0.00006 0.00023 0.00003 0.00019 0.00000 0.00016 0.00017 0.00001 0.00011 -0.00005 -0.00003 -0.00015 0.00003 -0.00009 -0.00013 -0.00005 0.00003 0.00011 0.00028 0.00026 0.00025 0.00006 0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00012 0.00013 0.00000 0.00002 0.00001 -0.00006 -0.00007 -0.00004 -0.00004 0.00009 0.00010 0.00005 0.00000 0.00005 -0.00009 0.00003 0.00007 -0.00007 0.00004 0.00002 0.00011 0.00002 -0.00002 -0.00003 0.00007 -0.00003 -0.00010 0.00010 -0.00003 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00013 -0.00002 0.00001 -0.00006 -0.00002 -0.00005 0.00012 0.00005 -0.00012 -0.00006 0.00001 -0.00001 -0.00010 -0.00011 0.00022 -0.00020 0.00016 0.00005 0.00004 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00009 -0.00011 0.00003 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00008 -0.00010 0.00001 -0.00002 0.00001 -0.00010 -0.00003 0.00006 0.00008 0.00007 -0.00008 0.00001 -0.00010 0.00005 0.00004 0.00085 0.00085 0.00092 0.00064 0.00065 0.00071 -0.00116 -0.00105 -0.00093 -0.00082 0.00106 0.00116 0.00123 0.00084 0.00094 0.00101 -0.00021 -0.00024 -0.00019 -0.00019 -0.00022 -0.00017 -0.00030 -0.00033 -0.00028 0.00003 0.00043 0.00031 0.00013 0.00054 0.00041 0.00009 0.00049 0.00037 -0.00033 0.00015 -0.00068 -0.00020 -0.00064 -0.00017 0.00086 0.00039 0.00076 0.00029 -0.00038 -0.00057 -0.00028 -0.00046 -0.00054 -0.00043 -0.00007 0.00004 0.00087 0.00083 0.00087 0.00074 0.00070 0.00074 0.00067 0.00063 0.00067 0.00005 -0.00010 0.00023 0.00008 -0.00016 -0.00022 -0.00027 -0.00033 0.00017 0.00023 0.00032 0.00038 2.79002 2.66456 2.78241 2.91038 2.09119 2.10670 2.91388 2.09027 2.08998 2.88144 2.09019 2.09824 2.71825 2.70165 2.66576 2.92880 2.09048 2.09173 2.66344 2.06699 2.67104 2.07531 2.08822 2.08622 2.09032 2.66899 2.07204 2.06896 2.09340 2.04041 2.11826 1.93845 1.88300 1.94381 1.92264 1.90478 1.86991 1.91030 1.90337 1.91027 1.92246 1.93268 1.88437 1.94336 1.92834 1.90085 1.91724 1.91696 1.85496 2.10282 2.11893 2.06128 2.10454 2.09541 2.08323 1.99547 1.90875 1.87677 1.91818 1.90664 1.85219 2.11542 2.10095 2.06680 2.13365 2.06291 2.08663 1.93643 1.93608 1.93022 1.88465 1.88494 1.88974 2.10625 2.07859 2.09834 2.06637 2.10650 2.11031 -0.67087 -2.77962 1.45612 2.73246 0.62371 -1.42374 0.17228 -2.98818 3.04023 -0.12023 1.50316 -2.62093 -0.61702 -1.37272 0.78637 2.79029 1.01997 -1.08425 3.14104 3.10519 1.00097 -1.05693 -1.12961 3.04936 0.99146 -0.88456 -3.02008 1.23186 1.20799 -0.92753 -2.95877 -2.99205 1.15561 -0.87563 0.41457 -2.72688 2.55648 -0.58496 -1.69242 1.44932 -0.03884 3.10261 3.12101 -0.02072 -3.10590 0.03998 0.01726 -3.12005 -3.12788 0.01357 0.01386 -3.12788 -1.06291 1.03189 3.12898 3.06625 -1.12214 0.97495 1.04074 3.13555 -1.05055 -0.00628 3.14017 3.13111 -0.00562 -0.00256 3.13791 3.13918 -0.00353 -0.00137 3.14134 3.13531 -0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.004048 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.788766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 2 5 7 3 13 14 4 15 16 6 17 18 6 8 9 10 19 20 11 21 12 22 23 24 25 12 26 27 1.4764 1.41 1.4724 1.5402 1.1066 1.1148 1.542 1.1061 1.106 1.5247 1.1061 1.1104 1.4385 1.4296 1.4107 1.5499 1.1062 1.1069 1.4095 1.0938 1.4135 1.0982 1.105 1.104 1.1061 1.4124 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 6 6 17 1 1 6 4 4 5 1 1 1 10 10 19 5 5 11 6 6 12 7 7 7 23 23 24 8 8 12 9 9 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 7 3 13 14 13 14 14 4 15 16 15 16 16 6 17 18 17 18 18 6 8 8 5 9 9 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 12 26 26 11 27 27 119.9405 116.9054 121.368 111.0572 107.8891 111.3713 110.1623 109.1374 107.1406 109.445 109.0523 109.4569 110.1526 110.7338 107.9671 111.3518 110.4921 108.8982 109.8617 109.8246 106.2784 120.4808 121.4072 118.1034 120.5776 120.0611 119.3612 114.3335 109.3581 107.5377 109.9016 109.2461 106.1183 121.206 120.3794 118.4142 122.2442 118.2018 119.554 110.9505 110.9287 110.5992 107.9841 107.9954 108.2695 120.6753 119.0987 120.2253 118.3998 120.6906 120.9095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 2 2 7 7 2 2 2 5 5 5 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 1 1 8 8 1 1 6 6 4 4 5 5 1 1 1 19 19 19 20 20 20 5 5 21 21 6 6 22 22 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 13 14 3 13 14 6 8 6 8 10 19 20 10 19 20 4 15 16 4 15 16 4 15 16 6 17 18 6 17 18 6 17 18 5 9 5 9 5 9 4 9 4 9 11 21 11 21 12 22 12 22 23 24 25 23 24 25 23 24 25 12 26 12 26 11 27 11 27 9 27 9 -38.4866 -159.3093 83.3767 156.5215 35.6988 -81.6152 9.9373 -171.1501 174.246 -6.8414 86.0642 -150.2345 -35.4233 -78.699 45.0023 159.8135 58.4523 -62.1088 179.9792 177.9253 57.3641 -60.5479 -64.7045 174.7344 56.8224 -50.683 -173.063 70.5628 69.2054 -53.1745 -169.5487 -171.4367 66.1833 -50.1909 23.772 -156.2469 146.5148 -33.5041 -96.9315 83.0496 -2.2748 177.744 178.7774 -1.2038 -177.9328 2.3231 1.0048 -178.7393 -179.1829 0.8022 0.7984 -179.2164 -60.9506 59.0751 179.2271 175.6404 -64.3339 55.8181 59.5921 179.6177 -60.2303 -0.3625 179.9241 179.3864 -0.3269 -0.1378 179.8018 179.8772 -0.1832 -0.0884 179.9721 179.6217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462206 0.000000 2.454502 1.521447 0.000000 2.907276 2.488939 1.521845 0.000000 1.395925 2.464473 2.837691 2.545796 0.000000 2.444868 2.843283 2.500980 1.509617 1.416427 0.000000 1.455908 2.499457 3.763695 4.359802 2.485756 3.784767 0.000000 2.456716 3.771855 4.230836 3.810167 1.408910 2.408108 2.907356 0.000000 3.731097 4.244571 3.778522 2.502290 2.454672 1.405771 4.939429 2.776380 0.000000 2.454902 3.238495 4.659081 5.054886 3.221343 4.454245 1.519212 3.425624 5.493156 0.000000 3.738511 4.912523 5.086141 4.298626 2.453911 2.789971 4.305172 1.398522 2.400306 4.703394 0.000000 4.236033 5.104062 4.907836 3.791584 2.840144 2.428528 5.150781 2.415345 1.390070 5.599557 1.388000 0.000000 2.110792 1.096279 2.141471 3.435357 3.358294 3.867830 2.624314 4.560947 5.273385 3.445291 5.796660 6.093505 0.000000 2.101668 1.097201 2.162887 2.749416 2.910817 3.175716 2.956691 4.146445 4.484567 3.170100 5.217099 5.356656 1.764733 0.000000 2.714546 2.154800 1.097762 2.157547 3.067199 2.837559 3.904942 4.333967 4.014008 5.072703 5.173425 5.046345 2.471353 3.068069 0.000000 3.404051 2.162045 1.095517 2.157190 3.891186 3.444586 4.602835 5.295393 4.627630 5.384867 6.125324 5.851092 2.464663 2.500774 1.766287 0.000000 3.848578 3.432534 2.145017 1.096306 3.372426 2.151605 5.299673 4.508902 2.673171 6.102379 4.775394 4.030236 4.258374 3.776966 2.419079 2.524061 0.000000 3.411241 2.817640 2.158674 1.096793 3.106248 2.128723 4.790109 4.314159 2.910398 5.184660 4.748772 4.183183 3.787814 2.633447 3.060535 2.437744 1.773069 0.000000 2.128942 3.394120 4.445751 4.929956 2.731415 4.113543 1.095331 2.689359 5.086795 2.172140 4.024435 5.054196 3.524383 3.969078 4.377101 5.377495 5.769319 5.492182 0.000000 2.091743 2.611373 3.898363 4.825037 3.357628 4.525458 1.097697 3.932466 5.781036 2.132508 5.327831 6.114742 2.260716 3.158569 3.939082 4.574291 5.719175 5.280342 1.732609 0.000000 2.739886 4.180597 4.903798 4.721859 2.186178 3.414535 2.604493 1.086208 3.860792 3.009600 2.116933 3.371608 4.788208 4.559991 4.955385 5.957946 5.479441 5.209998 2.099343 3.627042 0.000000 4.609301 4.873644 4.137214 2.695376 3.439002 2.167439 5.905812 3.863724 1.087368 6.451164 3.381694 2.142011 5.900842 5.049607 4.396893 4.805198 2.494711 2.954488 6.116187 6.686235 4.947870 0.000000 2.721730 2.996913 4.475174 4.942865 3.621223 4.631656 2.169847 4.125477 5.756040 1.095122 5.361884 6.067565 3.149314 2.617415 5.068313 5.016109 6.026783 4.888982 3.083784 2.486629 3.919451 6.608257 0.000000 2.755043 3.710602 4.975711 5.041640 3.033063 4.214329 2.179436 2.930924 5.032411 1.094147 4.029458 4.961240 4.178526 3.544148 5.445337 5.776312 6.076780 5.099170 2.568026 3.063548 2.536533 6.006879 1.767173 0.000000 3.399278 4.176160 5.627343 6.117098 4.191645 5.488965 2.156549 4.200511 6.491740 1.094710 5.451418 6.479160 4.182614 4.146286 5.955294 6.324394 7.150876 6.271877 2.484974 2.454752 3.551186 7.480543 1.770175 1.769647 0.000000 4.610385 5.877801 6.139119 5.384898 3.431090 3.876225 4.931045 2.155820 3.386534 5.211273 1.086288 2.147963 6.708653 6.169759 6.182450 7.189774 5.839764 5.812961 4.477618 5.965533 2.420296 4.279079 5.978516 4.450579 5.804071 0.000000 5.321697 6.160152 5.872261 4.653580 3.925811 3.412832 6.210574 3.401107 2.151662 6.604471 2.150238 1.085677 7.160764 6.377350 5.990270 6.767529 4.730011 4.974941 6.060214 7.186004 4.260126 2.466376 7.079094 5.894602 7.453505 2.477866 0.000000 1.3122289 0.9027819 0.5725279 -9.88701 -9.88629 -9.88090 -9.87950 -9.87903 -9.87789 -9.87148 -0.86628 -0.76122 -0.73009 -0.68462 -0.67172 -0.64966 -0.59571 -0.56656 -0.55763 -0.52161 -0.48317 -0.46082 -0.44098 -0.42304 -0.40679 -0.40111 -0.37986 -0.36890 -0.36590 -0.36151 -0.35497 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15904 0.83120 0.80540 0.71165 0.94187 0.95458 1.21914 0.04283 0.08642 0.40434 1.17427 0.81424 0.73343 0.61016 0.91036 0.81048 0.93696 0.15504 0.05750 0.20507 1.17422 0.81421 0.72270 0.61863 0.87705 0.89417 0.91781 0.08017 0.14216 0.18316 1.17420 0.81418 0.72401 0.62752 0.89162 0.89246 0.91775 0.13928 0.15439 0.20423 1.17432 0.81389 0.76198 0.31929 0.84106 0.95359 0.80987 -0.05849 -0.07726 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-4.8082 0.3440 -1477.2004 -1056.1578 -184.7518 19.7984 26.5594 21.0582 -12.5828 4.5538 -3.0955 -415.3992 -308.0938 -216.6513 -9.3529 3.7220 2.7947 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 0 146.12439999999998 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476388 0.000000 2.487125 1.540152 0.000000 2.931381 2.516152 1.541991 0.000000 1.410023 2.499177 2.877766 2.573989 0.000000 2.472846 2.885077 2.532710 1.524737 1.438453 0.000000 1.472363 2.512952 3.810543 4.397243 2.513432 3.829332 0.000000 2.476466 3.817511 4.291153 3.867996 1.429615 2.459750 2.925403 0.000000 3.750994 4.294838 3.816121 2.543563 2.459479 1.410677 4.972312 2.803868 0.000000 2.539818 3.346020 4.780806 5.152963 3.297162 4.551295 1.549908 3.462294 5.581742 0.000000 3.765668 4.970167 5.147909 4.362732 2.473531 2.838271 4.334643 1.409456 2.427260 4.756147 0.000000 4.280381 5.180425 4.974175 3.860320 2.870732 2.472956 5.203552 2.452037 1.413458 5.693795 1.412359 0.000000 2.099521 1.106597 2.184381 3.484387 3.370467 3.905569 2.598150 4.569098 5.311744 3.528657 5.818575 6.144939 0.000000 2.149883 1.114784 2.177282 2.786765 2.994549 3.259625 2.983456 4.248306 4.598230 3.296491 5.343040 5.504588 1.787299 0.000000 2.748962 2.169728 1.106102 2.185505 3.101187 2.861714 3.965348 4.385298 4.023289 5.197741 5.214403 5.082490 2.492226 3.087562 0.000000 3.436286 2.174849 1.105957 2.192800 3.939330 3.490687 4.641301 5.364479 4.692017 5.500471 6.203513 5.940463 2.518967 2.483087 1.789220 0.000000 3.903078 3.483246 2.189814 1.106071 3.419604 2.166604 5.373959 4.585520 2.692957 6.221653 4.844517 4.083125 4.338075 3.819553 2.489862 2.581404 0.000000 3.425677 2.833087 2.172488 1.110352 3.141649 2.169339 4.804493 4.382934 3.012386 5.260181 4.844706 4.303663 3.833586 2.647923 3.088356 2.457774 1.773351 0.000000 2.114527 3.390242 4.468181 4.942397 2.717001 4.122000 1.106181 2.657914 5.070193 2.189312 4.001088 5.051545 3.477986 3.995046 4.407408 5.399723 5.820667 5.492212 0.000000 2.091728 2.589081 3.916203 4.842435 3.376352 4.555761 1.106914 3.951312 5.801918 2.181398 5.355454 6.160109 2.189439 3.136495 3.974443 4.579601 5.778445 5.271309 1.768830 0.000000 2.730298 4.189834 4.941623 4.763553 2.195868 3.460076 2.582899 1.093807 3.897319 2.981463 2.156424 3.429758 4.750407 4.617652 4.993735 5.997897 5.551762 5.251042 2.044014 3.614014 0.000000 4.627534 4.916656 4.154846 2.716360 3.446417 2.158761 5.940583 3.902021 1.098188 6.550519 3.424954 2.176039 5.939811 5.154494 4.381740 4.853499 2.467998 3.056202 6.103720 6.704104 4.995507 0.000000 2.833981 3.148307 4.637257 5.075854 3.726077 4.761650 2.201827 4.189582 5.886374 1.105015 5.446667 6.200650 3.293579 2.776978 5.233577 5.170701 6.176794 4.992132 3.110785 2.530005 3.911348 6.751206 0.000000 2.819309 3.805905 5.078119 5.118709 3.088310 4.289773 2.200772 2.949256 5.103202 1.103982 4.067030 5.038986 4.251680 3.679982 5.545737 5.877851 6.165669 5.164036 2.569472 3.105255 2.498356 6.091248 1.786937 0.000000 3.482921 4.289567 5.755294 6.221443 4.262923 5.585415 2.198214 4.223874 6.573431 1.106148 5.486921 6.559629 4.272116 4.282644 6.082483 6.450645 7.277708 6.358812 2.511171 2.529405 3.510920 7.575709 1.788816 1.791083 0.000000 4.640220 5.938194 6.208167 5.459117 3.457831 3.934628 4.957404 2.166080 3.427960 5.245650 1.096458 2.180850 6.726863 6.299858 6.230991 7.274627 5.922194 5.918009 4.453357 5.993093 2.463170 4.340925 6.042712 4.471994 5.814931 0.000000 5.375149 6.246067 5.943187 4.728819 3.965567 3.461472 6.273365 3.447626 2.185476 6.709404 2.186806 1.094857 7.221593 6.539414 6.025961 6.864223 4.781043 5.111319 6.066541 7.240623 4.334189 2.513989 7.224172 5.985187 7.543308 2.526747 0.000000 1.2679367 0.8848326 0.5573040 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5063 LenP2D= 17704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.998314185037 -482.084775354842 -0.086461169805 -482.237210385659 -0.152435030817 -482.234917252433 0.002293133226 -482.248147821412 -0.013230568978 -482.248318999582 -0.000171178170 -482.248342600604 -0.000023601021 -482.248344499945 -0.000001899342 -482.248380879609 -0.000036379664 -482.248381116004 -0.000000236394 -482.248381140133 -0.000000024129 -482.248381279301 -0.000000139168 -482.248381288606 -0.000000009305 -482.248381288697 -0.000000000091 -482.248381288721 -0.000000000024 -482.248381288724 -0.000000000003 -482.248381289 16 4.803144116826e+02 -2.528535006527e+03 8.616009887014e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08568502e-01 -2.21976475e-01 5.91196968e-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 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 0.000154498 -0.001633797 -0.012877124 -0.002009780 0.000372120 -0.002707978 -0.000293218 -0.005767435 0.000578515 0.000497865 0.000362233 -0.002911203 -0.001222799 -0.000065648 -0.002396821 0.008896635 -0.015133462 0.005864328 -0.004618804 -0.003786202 0.000703103 -0.000101310 0.016740463 -0.002375772 -0.008357425 -0.002812365 -0.001687047 -0.003895573 0.010372999 0.005990274 -0.005031820 0.008271542 -0.002761718 0.021191782 0.000691540 0.002852279 -0.006038439 0.004278633 -0.003379655 -0.002251968 -0.004113963 0.010826866 -0.000492229 0.001343998 -0.005545730 -0.004752965 -0.005359675 0.001923649 0.005697711 -0.004061426 0.000427497 -0.001118901 -0.004817054 0.007200688 0.007147206 0.003155327 -0.002943566 -0.004497150 -0.005556248 -0.003112275 -0.006217175 0.003024004 -0.000886317 0.001199476 -0.007047232 0.000781960 -0.003091693 -0.004125951 0.003613625 0.005842442 0.001887056 0.002088099 -0.005166031 0.006675907 0.000905713 0.001553837 0.006401430 -0.001032312 0.006975831 0.000703206 0.000860922 0.021191782 0.005655051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.255176596501 -482.255186674736 -0.000010078234 -482.255186497073 0.000000177663 -482.255186729375 -0.000000232302 -482.255186735260 -0.000000005885 -482.255186736638 -0.000000001378 -482.255186736776 -0.000000000138 -482.255186736777 -0.000000000002 -482.255186736778 0.000000000000 -482.255186737 9 4.796475946021e+02 -2.510627228570e+03 8.530454014428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.005726 -9.931099 -9.929167 -9.928066 -9.895908 -9.893773 -9.893111 -9.887280 -9.885421 -9.885164 -9.883233 -9.878807 -0.858290 -0.753746 -0.723465 -0.678133 -0.667531 -0.646706 -0.592897 -0.565031 -0.554849 -0.517533 -0.483102 -0.454539 -0.436417 -0.420265 -0.403737 -0.399035 -0.374731 -0.366690 -0.364058 -0.358150 -0.352164 -0.336504 -0.325112 -0.317795 -0.309926 -0.299644 -0.289194 -0.280568 -0.271257 -0.238418 -0.201333 -0.148603 -0.019122 -0.004903 0.078590 0.088227 0.095137 0.105826 0.111955 0.117991 0.122784 0.129910 0.134191 0.150163 0.150414 0.157201 0.163871 0.170139 0.175751 0.176724 0.186521 0.193855 0.206137 0.209572 0.224347 0.234108 0.238608 0.245345 0.249437 0.260638 0.267664 0.275757 0.295119 0.302875 0.311616 0.314840 0.323947 0.340801 0.351682 0.357327 0.368776 0.382170 0.386502 0.392221 0.395191 0.406107 0.410281 0.426861 0.434083 0.445798 0.453050 0.458432 0.464029 0.481316 0.505243 0.508201 0.543676 0.564151 0.568859 0.589709 0.617047 0.638353 0.649635 0.687347 0.724340 0.742130 0.761860 0.772720 0.852002 0.890104 0.894428 0.929944 0.941687 0.952973 0.986426 0.997992 1.014627 1.026268 1.067450 1.078239 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1.535798 1.767085 2.064104 1.632009 1.593226 1.945186 2.385741 1.904928 2.067448 1.796715 1.742451 2.304647 2.332485 1.585276 2.133334 1.852737 2.035459 1.889034 2.092058 1.761315 2.008528 1.861661 2.234580 2.822546 2.765947 1.956178 2.399990 2.411223 2.395342 2.307500 2.843839 2.917088 2.743200 2.979222 3.007906 2.947255 3.037603 2.990732 2.974481 2.866938 2.743403 2.706192 2.640091 2.669205 2.596674 2.638743 2.706115 2.670021 2.644374 2.698982 2.654980 2.976261 2.744970 2.850137 2.723878 2.841642 2.893081 4.094371 57.410499 57.408261 57.411585 57.408377 57.404951 57.393256 57.387003 57.384007 57.397359 57.394887 57.382306 80.070906 4.796475946021D+02 PT1079.300S 2017-08-21T14:08:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.156460 -0.407492 -0.424280 -0.539642 0.277993 0.324616 -0.397831 -0.381466 -0.411766 -0.695112 -0.266479 -0.267255 0.213306 0.214243 0.223964 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-0.32530 -0.02017 1.38735 -0.99817 -0.88482 -2.02155 -1.09920 1.57252 -0.96976 -0.87416 -0.17198 -1.25895 -0.08761 -0.15730 0.02436 0.15331 -0.87689 0.46777 0.41355 -0.14800 0.32889 -0.66450 0.15513 -0.90346 0.97379 0.42263 0.08139 -0.44179 -0.50032 0.82588 -2.08893 -2.01759 0.95125 1.40736 0.50833 1.66154 -0.08476 -0.18597 -2.56230 -0.71597 -0.04481 0.00965 -0.03474 -0.08705 -0.11232 0.01048 0.03093 -0.04104 0.07447 -0.04523 0.05215 -0.03255 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15910 0.83117 0.80660 0.72894 0.93420 0.94155 1.21582 0.05752 0.09212 0.41326 1.17433 0.81426 0.73223 0.62217 0.89763 0.80119 0.93173 0.14801 0.05948 0.20265 1.17427 0.81424 0.72176 0.63225 0.86738 0.88599 0.91261 0.07928 0.14015 0.18697 1.17425 0.81420 0.72208 0.64889 0.88507 0.88401 0.90892 0.14631 0.15475 0.19431 1.17438 0.81392 0.76050 0.36649 0.82925 0.94347 0.80014 -0.05287 -0.09330 0.18748 1.17432 0.81400 0.74822 0.38353 0.91487 0.87633 0.81036 -0.15435 -0.12297 0.20956 1.17432 0.81428 0.73330 0.62805 0.88347 0.84566 0.90209 0.15607 0.11131 0.12284 1.17430 0.81411 0.74533 0.52329 0.92148 0.90467 0.81217 0.06017 0.13076 0.28745 1.17439 0.81404 0.75075 0.56078 0.91848 0.92614 0.76916 0.07558 0.16490 0.25593 1.17425 0.81437 0.72579 0.68210 0.92321 0.90414 0.87853 0.23333 0.20107 0.14492 1.17441 0.81412 0.75312 0.53783 0.91449 0.92729 0.76191 0.02020 0.10713 0.24431 1.17436 0.81420 0.74868 0.51896 0.92750 0.90113 0.79186 0.15408 -0.01171 0.25611 0.51653 0.27705 0.51378 0.28021 0.51228 0.26659 0.51349 0.28682 0.51378 0.26107 0.51140 0.27358 0.51647 0.26236 0.51610 0.27798 0.51890 0.25885 0.51736 0.25983 0.51115 0.26678 0.51018 0.24722 0.50923 0.27780 0.51729 0.26559 0.51672 0.26162 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 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 -0.180269 -0.383677 -0.414905 -0.532785 0.270535 0.346126 -0.371378 -0.373738 -0.410149 -0.681722 -0.254830 -0.275172 0.206422 0.206004 0.221125 0.199684 0.225146 0.215020 0.221164 0.205912 0.222258 0.222811 0.222073 0.242598 0.212961 0.217121 0.221665 0.00000 -9.23315351e-01 -2.29388088e-01 6.70537606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3468 -0.5830 0.1704 2.4242 -67.4721 -66.3131 -76.6315 -0.7768 0.8243 -1.7737 2.6668 3.8258 -6.4926 -0.7768 0.8243 -1.7737 16.4627 0.6765 -3.3222 6.4274 0.5318 -1.4157 -2.0614 -4.0430 -4.0700 -0.0031 -1505.8072 -1092.0167 -187.5438 21.0125 27.3204 20.6842 -16.3452 8.1262 -5.6403 -426.0978 -315.6537 -225.0163 -9.2349 3.8029 3.8729 0 -482.2551867 3.345E-9 1.616E-5 1.9826859,2.8443963,-4.8270821,-0.577556,0.6128751,-1.3187003 C01 [X(C11H15N1)] -0.9233154 -0.2293881 0.0670538 @ -0.000010527 0.000013624 0.000013751 0.000018768 -0.000022400 -0.000026737 0.000012179 0.000014536 0.000005153 -0.000040394 -0.000012867 0.000014453 0.000011596 -0.000024600 -0.000008002 0.000000648 0.000005099 0.000015965 -0.000024012 0.000020620 0.000011512 0.000043355 0.000045535 -0.000003888 -0.000032156 0.000042311 -0.000006039 0.000007243 0.000009991 -0.000004986 -0.000033279 -0.000036019 0.000007498 0.000031265 -0.000016887 -0.000008385 -0.000005486 0.000003515 -0.000003008 -0.000006767 -0.000004139 0.000015527 -0.000000661 -0.000001699 -0.000008701 -0.000009261 0.000001795 0.000009949 0.000004652 0.000001334 -0.000014492 0.000006941 -0.000011704 -0.000003037 0.000018747 0.000020074 -0.000013433 0.000007058 -0.000000657 0.000019426 -0.000006332 -0.000013554 -0.000005893 -0.000000034 -0.000019156 -0.000001504 0.000003795 -0.000008540 0.000009830 0.000005874 -0.000003528 -0.000002603 -0.000000302 -0.000002977 -0.000013275 0.000003653 0.000005073 -0.000007270 -0.000006563 -0.000004780 0.000008191 146.12439999999998 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000117428 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8742.inp" -scrdir="/scratch/" chk=000117428-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117428 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 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 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 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 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| 0.000347 0.000092 0.058349 0.020517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.978349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.6790336524 150 348 150 44 44 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 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476389 0.000000 2.487125 1.540152 0.000000 2.931381 2.516152 1.541992 0.000000 1.410023 2.499178 2.877766 2.573989 0.000000 2.472846 2.885077 2.532710 1.524737 1.438453 0.000000 1.472364 2.512953 3.810543 4.397244 2.513433 3.829332 0.000000 2.476466 3.817511 4.291153 3.867997 1.429614 2.459750 2.925403 0.000000 3.750994 4.294838 3.816121 2.543564 2.459479 1.410677 4.972312 2.803868 0.000000 2.539818 3.346020 4.780805 5.152962 3.297162 4.551294 1.549907 3.462294 5.581742 0.000000 3.765667 4.970167 5.147908 4.362732 2.473530 2.838271 4.334642 1.409455 2.427261 4.756147 0.000000 4.280380 5.180426 4.974175 3.860321 2.870732 2.472957 5.203551 2.452036 1.413458 5.693794 1.412359 0.000000 2.099522 1.106598 2.184382 3.484388 3.370468 3.905569 2.598150 4.569099 5.311745 3.528657 5.818575 6.144939 0.000000 2.149883 1.114784 2.177282 2.786766 2.994550 3.259625 2.983457 4.248306 4.598231 3.296490 5.343039 5.504588 1.787299 0.000000 2.748963 2.169728 1.106102 2.185505 3.101188 2.861715 3.965349 4.385298 4.023290 5.197741 5.214404 5.082490 2.492226 3.087563 0.000000 3.436286 2.174848 1.105957 2.192800 3.939331 3.490687 4.641301 5.364479 4.692017 5.500470 6.203513 5.940463 2.518967 2.483087 1.789219 0.000000 3.903078 3.483246 2.189814 1.106071 3.419605 2.166604 5.373959 4.585520 2.692957 6.221653 4.844517 4.083126 4.338076 3.819553 2.489862 2.581404 0.000000 3.425677 2.833087 2.172488 1.110351 3.141649 2.169339 4.804494 4.382934 3.012386 5.260181 4.844706 4.303664 3.833586 2.647924 3.088356 2.457774 1.773351 0.000000 2.114527 3.390242 4.468182 4.942398 2.717001 4.122000 1.106181 2.657915 5.070194 2.189312 4.001088 5.051545 3.477986 3.995046 4.407409 5.399723 5.820668 5.492212 0.000000 2.091729 2.589081 3.916203 4.842435 3.376352 4.555761 1.106915 3.951313 5.801918 2.181398 5.355454 6.160109 2.189439 3.136495 3.974442 4.579600 5.778445 5.271309 1.768830 0.000000 2.730298 4.189835 4.941624 4.763554 2.195868 3.460076 2.582898 1.093808 3.897320 2.981463 2.156424 3.429758 4.750408 4.617653 4.993736 5.997897 5.551763 5.251042 2.044014 3.614014 0.000000 4.627534 4.916656 4.154847 2.716361 3.446416 2.158761 5.940583 3.902021 1.098187 6.550518 3.424954 2.176039 5.939812 5.154494 4.381740 4.853500 2.467999 3.056202 6.103721 6.704103 4.995507 0.000000 2.833981 3.148307 4.637257 5.075854 3.726078 4.761649 2.201827 4.189583 5.886375 1.105015 5.446666 6.200650 3.293579 2.776977 5.233576 5.170701 6.176795 4.992132 3.110785 2.530005 3.911348 6.751206 0.000000 2.819309 3.805905 5.078119 5.118709 3.088310 4.289773 2.200772 2.949257 5.103202 1.103982 4.067030 5.038985 4.251680 3.679981 5.545737 5.877850 6.165669 5.164036 2.569472 3.105255 2.498356 6.091248 1.786937 0.000000 3.482921 4.289567 5.755294 6.221443 4.262923 5.585415 2.198213 4.223874 6.573431 1.106148 5.486921 6.559629 4.272116 4.282644 6.082483 6.450645 7.277708 6.358812 2.511170 2.529406 3.510920 7.575709 1.788816 1.791084 0.000000 4.640220 5.938194 6.208167 5.459118 3.457830 3.934628 4.957404 2.166080 3.427960 5.245650 1.096458 2.180849 6.726863 6.299858 6.230992 7.274627 5.922194 5.918010 4.453357 5.993093 2.463169 4.340925 6.042712 4.471994 5.814931 0.000000 5.375148 6.246067 5.943187 4.728819 3.965566 3.461472 6.273365 3.447626 2.185476 6.709404 2.186807 1.094857 7.221593 6.539415 6.025961 6.864223 4.781043 5.111320 6.066541 7.240623 4.334189 2.513989 7.224172 5.985187 7.543308 2.526747 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:10,7,12,11,3,9,4,8,2,6,5,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:27NCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4s5;s1;s5;s6;s7;s8;s9s11;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2679367 0.8848327 0.5573040 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= 5253 NPrTT= 26403 LenC2= 5063 LenP2D= 17704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.40D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.024778748505 -482.101559520687 -0.076780772181 -482.239577192409 -0.138017671723 -482.237721273957 0.001855918452 -482.254857142656 -0.017135868699 -482.255029555680 -0.000172413024 -482.255059117274 -0.000029561594 -482.255062326807 -0.000003209534 -482.255130710231 -0.000068383424 -482.255130713650 -0.000000003419 -482.255130896636 -0.000000182985 -482.255130971843 -0.000000075207 -482.255130981869 -0.000000010026 -482.255130982013 -0.000000000144 -482.255130982030 -0.000000000017 -482.255130982037 -0.000000000007 -482.255130982 16 4.796478672081e+02 -2.510627561267e+03 8.530455294246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 3.13D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 7.53D+01 1.68D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 2.87D-01 7.87D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 5.29D-05 8.07D-04. 40 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 6.72D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 5.27D-13 5.48D-08. 2 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 3.12D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.464 6.202 134.359 -4.063 6.265 75.523 292.516 16.041 242.381 -15.485 20.314 123.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.500S 2017-08-21T14:12:59.000+02:00 -14.00572 -9.93110 -9.92916 -9.92806 -9.89590 -9.89377 -9.89311 -9.88728 -9.88543 -9.88516 -9.88323 -9.87880 -0.85828 -0.75374 -0.72346 -0.67813 -0.66753 -0.64671 -0.59290 -0.56503 -0.55484 -0.51753 -0.48310 -0.45453 -0.43641 -0.42026 -0.40374 -0.39903 -0.37473 -0.36669 -0.36406 -0.35815 -0.35217 -0.33651 -0.32511 -0.31780 -0.30993 -0.29964 -0.28919 -0.28057 -0.27125 -0.23842 -0.20134 -0.14860 -0.01913 -0.00490 0.07860 0.08823 0.09515 0.10583 0.11196 0.11799 0.12279 0.12992 0.13420 0.15016 0.15042 0.15720 0.16387 0.17014 0.17576 0.17673 0.18653 0.19386 0.20614 0.20959 0.22435 0.23412 0.23861 0.24535 0.24944 0.26065 0.26768 0.27576 0.29513 0.30289 0.31163 0.31486 0.32395 0.34081 0.35169 0.35733 0.36877 0.38215 0.38650 0.39222 0.39519 0.40611 0.41029 0.42688 0.43413 0.44582 0.45305 0.45845 0.46403 0.48131 0.50525 0.50822 0.54366 0.56415 0.56887 0.58970 0.61707 0.63835 0.64964 0.68734 0.72435 0.74213 0.76186 0.77274 0.85201 0.89011 0.89441 0.92996 0.94169 0.95299 0.98643 0.99799 1.01462 1.02626 1.06745 1.07825 1.08861 1.09405 1.10559 1.11787 1.13113 1.14622 1.18210 1.19249 1.21663 1.25959 1.29890 1.34405 1.34905 1.43086 1.48459 1.58552 22.32670 22.51331 22.55071 22.57861 22.60667 22.62180 22.64247 22.68065 22.70038 22.72394 22.80537 31.57851 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 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 -0.180059 -0.383891 -0.414629 -0.532745 0.270348 0.346091 -0.371206 -0.373649 -0.410156 -0.681770 -0.254802 -0.275202 0.206433 0.206010 0.221063 0.199634 0.225115 0.214984 0.221108 0.205880 0.222246 0.222785 0.222080 0.242590 0.212966 0.217100 0.221671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.180059 0.028553 0.006069 -0.092645 0.270348 0.346091 0.055783 -0.151403 -0.187371 -0.004134 -0.037702 -0.053531 0.00000 8.99816209e-01 3.10305931e-01 5.93650661e-02 1.58463756e+02 6.20224566e+00 1.34358976e+02 -4.06334810e+00 6.26508810e+00 7.55231731e+01 -17.3815 -12.2386 -0.0004 -0.0004 -0.0001 5.5366 55.2213 86.7562 99.8442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.0448 86.6822 99.8362 151.2763 201.9066 252.7579 298.6119 324.7005 365.0362 422.0884 429.8694 453.7604 497.8336 535.8663 545.5744 596.8853 683.2567 719.0363 747.6707 775.3933 789.4413 836.0013 866.1804 872.9224 905.7960 929.0668 945.2546 962.4100 1006.9928 1041.3305 1061.1535 1076.7442 1082.5681 1105.4380 1137.4691 1167.8655 1173.0287 1195.5246 1202.7323 1222.8464 1254.6543 1276.0344 1294.9533 1330.9580 1341.4051 1342.7588 1350.7551 1380.3487 1381.2838 1393.8996 1448.4195 1458.1330 1465.1491 1466.6901 1476.9810 1481.6455 1492.3499 1508.5052 1579.4209 1617.4056 2904.4748 2957.5726 2981.6993 2985.2751 2996.9556 3018.6359 3031.2627 3034.3163 3063.0614 3076.8106 3090.3957 3106.9223 3123.8552 3151.8542 3165.2492 2.9253 2.6115 2.7656 3.2324 1.0541 3.2859 1.9665 2.8090 3.4026 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