Gaussian 09 GINC-KIMIK2064 CBGUSER 000064139 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.6035095999998 0 1 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11988.inp" -scrdir="/scratch/" chk=000064139.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 000064139 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 35 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 17 17 18 18 20 21 20 16 16 16 11 19 19 15 19 28 9 10 12 22 10 23 24 25 26 13 14 16 14 15 17 18 20 27 21 29 21 30 1.7213 1.3389 1.3389 1.339 1.4563 1.365 1.2304 1.3967 1.3789 1.0162 1.4968 1.4968 1.4406 1.0854 1.5005 1.0835 1.0835 1.0836 1.0835 1.512 1.4767 1.5352 1.2008 1.3937 1.4054 1.3988 1.3961 1.088 1.3931 1.0869 1.3922 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 15 19 9 9 10 10 12 8 8 10 10 23 8 8 9 9 25 5 5 5 13 13 14 11 11 15 7 7 13 2 2 2 3 3 4 13 13 20 15 15 21 5 5 6 1 1 17 18 18 20 5 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 13 13 13 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 19 19 28 28 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 13 14 16 14 16 16 15 17 17 13 18 18 3 4 11 4 11 11 20 27 27 21 29 29 6 7 7 17 21 21 20 30 30 124.7739 124.1682 117.8125 118.0005 118.6363 116.5004 118.6405 116.492 115.3294 117.8045 119.2275 117.685 117.5981 114.1662 119.2149 117.7969 117.6145 117.6837 114.1711 113.4384 106.4631 105.6787 111.2654 110.1621 109.6015 119.4957 122.0709 118.3966 119.7218 119.21 121.0672 109.2326 109.2144 109.7208 109.226 109.7254 109.7048 120.7844 119.9209 119.2947 119.8739 120.7865 119.3396 120.5354 117.1868 122.263 119.9844 119.9965 120.0184 119.8573 119.254 120.8885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 8 11 8 11 12 14 12 14 14 12 14 12 1 1 1 1 -1 -1 -2 -2 179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9908 180.0027 180.0227 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 19 19 19 11 11 19 19 28 28 15 15 28 28 12 12 22 22 12 12 22 22 9 9 9 10 10 10 22 22 22 23 23 24 24 5 5 14 14 16 16 5 5 5 13 13 13 14 14 14 11 11 17 17 11 11 15 15 7 7 13 13 13 13 27 27 15 15 29 29 1 1 17 17 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 11 11 11 19 19 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 13 14 16 6 7 13 18 13 18 5 6 5 6 23 24 23 24 25 26 25 26 5 13 16 5 13 16 5 13 16 25 26 25 26 15 17 15 17 15 17 2 3 4 2 3 4 2 3 4 7 18 7 18 20 27 20 27 21 29 21 29 1 21 1 21 20 30 20 30 18 30 18 30 -13.5604 -136.2659 107.2286 -171.9608 9.4076 -3.4504 176.904 178.1624 -1.4832 -0.1967 -178.8029 178.1877 -0.4185 144.0044 -1.6237 -0.7737 -146.4017 1.5922 -144.0106 146.3634 0.7606 -83.46 152.4864 30.398 -153.1203 82.8262 -39.2623 61.7205 -62.333 175.5785 -142.7675 0.0097 -0.0233 142.7539 9.1561 -173.0871 129.168 -53.0752 -109.0703 68.6865 174.3514 -65.6309 54.3688 -62.7493 57.2684 177.2681 59.9949 -179.9874 -59.9877 -1.5687 178.0702 -179.4079 0.231 -178.304 1.7418 -0.5234 179.5223 179.8124 -0.2944 0.1717 -179.9351 -179.8936 0.4135 0.0609 -179.632 -0.2887 179.88 179.8165 -0.0148 -179.6938 0.1348 -0.0009 179.8276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9583 LenP2D= 30955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.30D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00309 0.00562 0.01373 0.01491 0.01634 0.01869 0.01969 0.02005 0.02082 0.02110 0.02141 0.02167 0.02182 0.02187 0.02191 0.03061 0.03210 0.03355 0.03508 0.03797 0.03914 0.04466 0.04664 0.05607 0.05945 0.07788 0.08243 0.08648 0.09612 0.10565 0.10664 0.10937 0.14895 0.15907 0.15977 0.15999 0.16009 0.16011 0.16375 0.17278 0.19170 0.21280 0.22476 0.23432 0.23959 0.24786 0.24892 0.24938 0.25002 0.25478 0.26898 0.26940 0.29105 0.29621 0.30344 0.32041 0.32965 0.34698 0.35064 0.35173 0.35199 0.35379 0.35547 0.35568 0.35572 0.35586 0.35759 0.39495 0.41118 0.41774 0.44628 0.44956 0.45226 0.46057 0.46721 0.46999 0.48332 0.50064 0.55225 0.57400 0.61176 0.91378 1.06900 RFO step: Lambda=-5.97740092D-07. 1 2 3 0.00236429 0.00000387 0.00000000 0.00000703 0.00000688 0.00000688 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.43772 2.66917 2.67002 2.64537 2.86106 2.68103 2.34963 2.66506 2.63065 1.92998 2.93401 2.93543 2.72226 2.07004 2.87887 2.06590 2.06487 2.06515 2.06592 2.89227 2.75226 2.97841 2.33109 2.67958 2.66392 2.67573 2.65618 2.06616 2.66154 2.07024 2.66350 2.06628 2.11821 2.18660 2.08647 2.00663 2.09024 2.02586 2.09386 2.02624 2.00448 2.03495 2.03942 2.07411 2.06139 2.00713 2.04199 2.03488 2.06040 2.07375 2.00692 1.94595 1.87055 1.83117 1.98696 1.92027 1.90168 2.07052 2.11797 2.09431 2.08266 2.10652 2.09387 1.86643 1.87257 1.93933 1.87321 1.94152 1.96603 2.08052 2.09293 2.10965 2.09697 2.09741 2.08875 2.09428 2.01998 2.16762 2.08099 2.08027 2.12192 2.07832 2.10285 2.10196 3.14123 3.16504 3.14750 3.14929 -0.58436 -2.76954 1.49366 -2.84477 0.34936 -0.20761 2.91598 3.02830 -0.13129 0.07217 -3.01441 3.12326 0.03667 2.46537 -0.00516 -0.06459 -2.53512 0.00165 -2.47214 2.53835 0.06457 -0.87866 -3.03764 1.08658 -2.07700 2.04721 -0.11175 1.65540 -0.50358 -2.66254 -2.56683 0.00028 0.00321 2.57032 0.43118 -2.74023 2.55002 -0.62139 -1.59298 1.51879 3.12455 -1.08126 1.02284 -1.06345 1.01391 3.11801 1.12623 -3.07959 -0.97549 -0.07683 3.08263 3.09417 -0.02956 -3.08272 0.04565 0.02866 -3.12616 -3.11522 0.01479 0.00826 3.13827 3.13270 -0.00675 0.00446 -3.13499 0.01345 -3.14010 -3.11662 0.01302 3.12939 -0.00026 -0.01435 3.13919 0.00004 -0.00015 -0.00011 -0.00034 0.00016 -0.00014 0.00004 0.00003 -0.00002 0.00000 -0.00005 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00010 0.00004 -0.00009 -0.00009 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00013 0.00007 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00025 -0.00022 -0.00039 0.00026 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00021 -0.00012 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 -0.00013 0.00013 -0.00014 -0.00007 0.00004 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00036 -0.00018 -0.00002 0.00013 0.00006 -0.00019 -0.00002 -0.00009 0.00013 0.00005 0.00008 -0.00006 -0.00007 0.00001 0.00011 0.00014 -0.00012 -0.00009 0.00002 -0.00037 -0.00031 0.00044 0.00004 0.00046 -0.00025 -0.00010 0.00018 -0.00008 -0.00007 -0.00001 0.00009 0.00001 0.00015 -0.00028 -0.00005 0.00028 -0.00010 0.00001 -0.00004 0.00004 -0.00006 0.00007 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00007 0.00004 0.00087 0.00074 0.00047 -0.00049 -0.00181 -0.00141 -0.00119 0.00131 0.00086 -0.00126 -0.00115 -0.00048 -0.00037 0.00073 0.00026 -0.00003 -0.00050 0.00011 -0.00009 0.00009 -0.00012 0.00031 -0.00008 0.00038 -0.00001 0.00022 0.00055 0.00000 0.00073 0.00105 0.00050 0.00010 0.00042 -0.00012 0.00025 -0.00010 0.00004 -0.00031 0.00129 0.00157 0.00063 0.00092 0.00068 0.00097 0.00064 0.00064 0.00071 0.00070 0.00071 0.00077 0.00089 0.00089 0.00096 0.00008 -0.00002 -0.00020 -0.00031 -0.00016 -0.00017 0.00013 0.00012 0.00012 0.00010 0.00023 0.00021 0.00019 0.00012 0.00020 0.00013 0.00002 -0.00005 0.00004 -0.00004 -0.00028 -0.00020 -0.00020 -0.00012 0.00037 0.00003 0.00005 -0.00022 0.00033 -0.00017 0.00004 0.00005 0.00001 0.00001 0.00004 0.00018 -0.00005 -0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00025 -0.00004 -0.00016 -0.00001 -0.00010 0.00007 0.00001 -0.00010 -0.00003 0.00003 -0.00001 -0.00002 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0.00015 0.00019 0.00023 0.00027 -0.00012 0.00003 -0.00017 -0.00001 -0.00004 -0.00019 -0.00008 -0.00023 0.00023 -0.00022 -0.00017 -0.00061 0.00060 -0.00019 0.00004 0.00008 -0.00001 0.00000 -0.00017 0.00006 -0.00006 -0.00008 0.00001 -0.00005 -0.00005 0.00000 -0.00004 -0.00038 0.00009 -0.00030 -0.00009 -0.00005 0.00009 -0.00002 -0.00010 -0.00003 0.00002 -0.00002 -0.00006 -0.00003 -0.00030 -0.00015 -0.00009 0.00001 0.00029 -0.00026 0.00024 -0.00040 0.00006 0.00004 0.00008 -0.00017 -0.00007 0.00007 0.00015 -0.00006 -0.00008 -0.00003 0.00005 -0.00015 -0.00033 0.00007 -0.00009 0.00037 0.00012 -0.00009 0.00012 -0.00005 -0.00015 0.00003 0.00012 0.00002 0.00017 -0.00028 0.00009 0.00005 -0.00004 -0.00011 -0.00002 0.00013 -0.00009 0.00005 0.00004 -0.00009 0.00014 -0.00002 -0.00003 -0.00013 0.00016 -0.00005 -0.00002 0.00007 0.00201 0.00114 -0.00096 0.00024 -0.00071 -0.00027 -0.00030 -0.00065 -0.00133 -0.00175 -0.00165 0.00130 0.00141 0.00261 0.00190 -0.00033 -0.00104 0.00002 -0.00028 -0.00015 -0.00045 0.00045 0.00023 0.00030 0.00008 0.00103 0.00176 0.00033 0.00128 0.00201 0.00058 -0.00025 0.00049 -0.00094 0.00033 0.00023 0.00003 -0.00006 0.00169 0.00139 0.00108 0.00078 0.00146 0.00116 0.00030 0.00017 0.00030 0.00036 0.00023 0.00036 0.00058 0.00045 0.00059 -0.00061 -0.00072 -0.00031 -0.00042 0.00035 0.00026 0.00004 -0.00005 0.00034 0.00036 0.00044 0.00047 0.00034 0.00031 0.00044 0.00041 -0.00010 -0.00002 -0.00012 -0.00005 -0.00031 -0.00039 -0.00028 -0.00036 3.43795 2.66895 2.66985 2.64476 2.86165 2.68085 2.34967 2.66514 2.63063 1.92998 2.93384 2.93548 2.72220 2.06996 2.87888 2.06585 2.06483 2.06515 2.06588 2.89189 2.75236 2.97811 2.33100 2.67952 2.66401 2.67570 2.65608 2.06613 2.66156 2.07022 2.66345 2.06625 2.11791 2.18646 2.08638 2.00663 2.09053 2.02560 2.09410 2.02585 2.00454 2.03498 2.03950 2.07394 2.06132 2.00719 2.04214 2.03482 2.06032 2.07373 2.00697 1.94579 1.87022 1.83124 1.98687 1.92064 1.90180 2.07043 2.11810 2.09426 2.08251 2.10655 2.09399 1.86644 1.87274 1.93905 1.87330 1.94157 1.96600 2.08042 2.09291 2.10978 2.09689 2.09746 2.08878 2.09419 2.02012 2.16760 2.08095 2.08014 2.12209 2.07827 2.10283 2.10202 3.14324 3.16618 3.14654 3.14953 -0.58507 -2.76981 1.49335 -2.84542 0.34803 -0.20937 2.91434 3.02960 -0.12988 0.07478 -3.01251 3.12292 0.03564 2.46539 -0.00544 -0.06474 -2.53557 0.00209 -2.47191 2.53866 0.06465 -0.87763 -3.03588 1.08692 -2.07572 2.04922 -0.11117 1.65516 -0.50310 -2.66349 -2.56651 0.00051 0.00324 2.57026 0.43287 -2.73885 2.55110 -0.62062 -1.59152 1.51995 3.12485 -1.08109 1.02314 -1.06310 1.01414 3.11837 1.12681 -3.07914 -0.97491 -0.07743 3.08192 3.09386 -0.02998 -3.08237 0.04591 0.02870 -3.12621 -3.11489 0.01515 0.00870 3.13874 3.13304 -0.00644 0.00489 -3.13458 0.01336 -3.14012 -3.11674 0.01297 3.12907 -0.00064 -0.01464 3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000044 0.008153 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.042721e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 17 17 18 18 20 21 20 16 16 16 11 19 19 15 19 28 9 10 12 22 10 23 24 25 26 13 14 16 14 15 17 18 20 27 21 29 21 30 1.8192 1.4125 1.4129 1.3999 1.514 1.4187 1.2434 1.4103 1.3921 1.0213 1.5526 1.5534 1.4406 1.0954 1.5234 1.0932 1.0927 1.0928 1.0932 1.5305 1.4564 1.5761 1.2336 1.418 1.4097 1.4159 1.4056 1.0934 1.4084 1.0955 1.4095 1.0934 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 11 15 15 19 9 9 10 10 12 8 8 10 10 23 8 8 9 9 25 5 5 5 13 13 14 11 11 15 7 7 13 2 2 2 3 3 4 13 13 20 15 15 21 5 5 6 1 1 17 18 18 20 5 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 13 13 13 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 19 19 28 28 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 13 14 16 14 16 16 15 17 17 13 18 18 3 4 11 4 11 11 20 27 27 21 29 29 6 7 7 17 21 21 20 30 30 121.3646 125.2832 119.5458 114.9713 119.7618 116.0734 119.9695 116.0953 114.8482 116.5939 116.8501 118.8375 118.1091 114.9998 116.9975 116.5901 118.0519 118.8174 114.988 111.4945 107.1744 104.9181 113.8445 110.0232 108.9582 118.632 121.3509 119.9951 119.3275 120.6948 119.9697 106.9383 107.2902 111.1156 107.3269 111.241 112.6453 119.2052 119.9162 120.8741 120.1478 120.1726 119.6763 119.9935 115.7363 124.1956 119.2319 119.1907 121.5773 119.0788 120.4842 120.4334 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 8 11 8 12 14 12 14 12 14 1 1 1 -1 -1 -2 179.979 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 181.3432 180.3384 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 19 19 19 11 11 19 19 28 28 15 15 28 28 12 12 22 22 12 12 22 22 9 9 9 10 10 10 22 22 22 23 23 24 24 5 5 14 14 16 16 5 5 5 13 13 13 14 14 14 11 11 17 17 11 11 15 15 7 7 13 13 13 13 27 27 15 15 29 29 1 1 17 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 11 11 11 19 19 15 15 15 15 19 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 13 14 16 6 7 13 18 13 18 5 6 5 6 23 24 23 24 25 26 25 26 5 13 16 5 13 16 5 13 16 25 26 25 26 15 17 15 17 15 17 2 3 4 2 3 4 2 3 4 7 18 7 18 20 27 20 27 21 29 21 29 1 21 1 21 20 30 20 30 18 30 18 -33.4811 -158.6828 85.5801 -162.9931 20.0167 -11.8953 167.0735 173.5089 -7.5223 4.1351 -172.7131 178.9495 2.1012 141.2553 -0.2957 -3.7008 -145.2519 0.0943 -141.6431 145.437 3.6996 -50.3435 -174.0441 62.2566 -119.0031 117.2963 -6.4031 94.8476 -28.8531 -152.5524 -147.0687 0.0162 0.1839 147.2688 24.7047 -157.0038 146.1052 -35.6032 -91.2712 87.0204 179.0237 -61.9518 58.6042 -60.9314 58.093 178.649 64.528 -176.4475 -55.8915 -4.4018 176.6217 177.2828 -1.6936 -176.6268 2.6155 1.6418 -179.1159 -178.4892 0.8473 0.473 179.8095 179.4902 -0.3868 0.2554 -179.6216 0.7708 -179.9143 -178.5689 0.746 179.3006 -0.0147 -0.8224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.6035095999998 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990071 0.000000 5.880381 2.183195 0.000000 6.898175 2.183070 2.183211 0.000000 6.479123 3.569117 2.786302 2.676038 0.000000 7.988540 5.602041 4.136918 4.494159 2.254655 0.000000 5.900842 4.738731 3.510856 4.601450 2.341890 2.286134 0.000000 6.797090 4.806060 6.145510 4.805888 4.741109 6.690320 6.396071 0.000000 7.952825 5.299364 6.730177 5.017973 5.549986 7.493852 7.489171 1.496751 0.000000 6.893994 5.029947 6.755076 5.378563 5.873045 7.962706 7.515991 1.496796 1.500504 0.000000 5.253607 2.353026 2.353077 2.352898 1.456274 3.608376 2.832698 4.118054 5.010812 5.010786 0.000000 5.986529 3.619032 4.757623 3.618765 3.391091 5.458938 5.054638 1.440564 2.526294 2.526388 2.677491 0.000000 4.016923 2.873290 2.821329 3.669835 2.481665 4.094128 2.413161 4.874296 5.998214 5.677367 1.512031 3.520062 0.000000 5.511064 2.816463 3.632212 2.816173 2.349524 4.527928 3.989683 2.641354 3.606447 3.606504 1.476701 1.200790 2.467087 0.000000 4.504206 4.083502 3.357542 4.587316 2.787608 3.574230 1.396730 5.975320 7.161725 6.920450 2.510698 4.643637 1.393666 3.598274 0.000000 5.650414 1.338912 1.338893 1.339041 2.384517 4.327974 3.783372 4.853856 5.401161 5.432074 1.535201 3.505013 2.498651 2.461413 3.482692 0.000000 2.704445 2.903089 3.576820 4.402308 3.796646 5.498137 3.685982 4.972702 6.119484 5.462386 2.553075 3.808091 1.405441 3.024663 2.404286 3.165012 0.000000 3.995575 5.027613 4.402544 5.863324 4.183372 4.696199 2.411330 6.964233 8.239028 7.815453 3.807772 5.722820 2.431270 4.774270 1.398827 4.661587 2.784176 0.000000 6.781290 4.571286 3.294805 3.824073 1.364979 1.230358 1.378904 5.901092 6.815221 7.099380 2.500264 4.579421 2.863837 3.549226 2.452664 3.382923 4.268084 3.703837 0.000000 1.721292 4.124131 4.573490 5.718375 4.912968 6.287338 4.179560 6.118157 7.344075 6.551224 3.833463 5.061881 2.435764 4.353153 2.782928 4.428142 1.396126 2.410379 5.092272 0.000000 2.701325 5.043724 4.921017 6.340631 5.068010 5.953683 3.686144 7.023113 8.316111 7.651597 4.323344 5.895159 2.811940 5.077208 2.416326 5.046817 2.414978 1.393080 4.866862 1.392191 0.000000 7.120511 5.692874 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22404 0.97444 1.00968 1.08894 0.92337 1.80345 1.78410 1.80137 0.22689 0.22823 0.22748 0.93665 0.69300 0.90553 0.94649 0.54475 0.93076 1.13095 0.86127 1.02867 0.89680 1.39746 1.19401 1.35525 0.47806 0.34045 0.43933 1.13095 0.86126 1.02932 0.89650 1.19001 1.37890 1.37633 0.33972 0.46459 0.45116 1.13096 0.86125 1.03141 0.89310 1.25345 1.27784 1.41087 0.38020 0.39446 0.46869 1.13230 0.85928 0.94513 0.89783 1.14480 1.08160 1.23218 0.28763 0.24520 0.38666 1.13250 0.85919 0.97733 0.83561 1.26407 1.05366 1.07452 0.43035 0.21596 0.36649 1.15902 0.83119 0.81994 0.72819 1.01295 0.98420 1.16634 0.21264 0.10902 0.43209 1.17408 0.81429 0.73426 0.53851 0.85351 0.92890 0.93793 0.00472 0.10241 0.16229 1.17417 0.81434 0.73566 0.58345 0.88169 0.88580 0.93910 0.14675 0.12016 0.22907 1.17417 0.81434 0.73543 0.58308 0.90780 0.86636 0.93265 0.17557 0.10705 0.22122 1.17433 0.81372 0.74142 0.62306 0.93114 0.77825 0.86989 0.06925 -0.01445 0.06587 1.17453 0.81358 0.75740 0.35621 0.93071 0.81131 0.81421 0.04555 0.13412 0.13158 1.17420 0.81386 0.74257 0.38619 0.87812 0.91450 0.86101 -0.14413 -0.08945 0.15520 1.17430 0.81374 0.73506 0.20544 0.90804 0.87184 0.84523 0.01224 0.20007 0.16062 1.17429 0.81388 0.76234 0.31774 0.94277 0.83411 0.83795 -0.07354 -0.03543 0.13895 1.17458 0.81385 0.82128 0.18039 0.72865 0.72996 0.93098 0.08306 0.08796 0.08245 1.17432 0.81391 0.75045 0.54790 0.92691 0.90488 0.80494 0.14623 -0.00455 0.20094 1.17428 0.81407 0.74717 0.53838 0.90976 0.91776 0.82691 0.14111 0.09635 0.23659 1.17437 0.81431 0.79376 0.12796 0.82290 0.88611 0.81252 0.20732 0.07913 0.13745 1.17431 0.81397 0.74548 0.63657 0.94790 0.80717 0.86226 0.08196 -0.05501 0.20939 1.17436 0.81403 0.75448 0.52125 0.91216 0.92703 0.79145 0.07692 0.05927 0.16171 0.51480 0.21281 0.51747 0.23020 0.51534 0.22462 0.51587 0.22920 0.51745 0.22985 0.51155 0.20976 0.48935 0.16678 0.51670 0.23953 0.51482 0.22368 -0.4494 -4.3157 1.8983 4.7361 -95.7616 -147.4099 -125.9732 -4.5090 -1.8250 -4.6607 27.2866 -24.3617 -2.9250 -4.5090 -1.8250 -4.6607 24.9369 32.8422 7.2949 26.5609 17.1218 54.2413 15.7188 27.0291 -19.4671 -2.4920 -3765.5336 -3479.7178 -973.3188 -184.9904 -10.6560 -96.1272 -141.7875 -1.4967 -50.3033 -1205.2351 -820.3406 -713.6109 -50.4178 3.1798 -65.7801 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 0 306.6035095999998 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341265 0.000000 6.348281 2.270296 0.000000 7.217700 2.264957 2.265854 0.000000 6.567656 3.722280 2.863915 2.848587 0.000000 8.137970 5.547197 3.828222 4.438280 2.307049 0.000000 6.033496 4.557355 3.095219 4.497880 2.380320 2.330112 0.000000 6.745210 4.943796 6.244926 4.802351 4.783387 6.958949 6.701885 0.000000 8.265176 5.790519 6.957093 5.134590 5.450474 7.454038 7.630082 1.552611 0.000000 7.520994 5.231373 6.829693 5.113971 5.851406 8.047818 7.844290 1.553360 1.523433 0.000000 5.348910 2.466402 2.468606 2.478455 1.514005 3.673249 2.846121 4.130279 5.074133 5.085182 0.000000 5.967409 3.762467 4.864532 3.650867 3.442374 5.693499 5.310028 1.440560 2.589657 2.593026 2.689791 0.000000 4.102690 2.961371 2.936509 3.796934 2.516510 4.164154 2.441008 4.966604 6.170181 6.014328 1.530523 3.602069 0.000000 5.516956 2.935352 3.716469 2.875706 2.390739 4.693789 4.147140 2.674108 3.698767 3.700910 1.456436 1.233557 2.503190 0.000000 4.623783 3.999900 3.183686 4.598911 2.826950 3.629548 1.410292 6.229823 7.374158 7.356247 2.536339 4.859161 1.417970 3.729470 0.000000 5.949970 1.412465 1.412915 1.399871 2.450497 4.188214 3.550397 4.874316 5.598430 5.418026 1.576105 3.532289 2.545295 2.469176 3.374044 0.000000 2.789704 3.182001 3.918864 4.622902 3.808030 5.564899 3.730527 4.910701 6.302796 5.861032 2.564132 3.750138 1.409687 2.958723 2.448766 3.364085 0.000000 4.102963 4.942245 4.272223 5.894370 4.230380 4.769502 2.456107 7.247754 8.513696 8.384321 3.843322 5.951906 2.453859 4.908613 1.415933 4.586536 2.830265 0.000000 6.917385 4.529717 3.024379 3.802226 1.418743 1.243370 1.392080 6.149773 6.844116 7.259869 2.557540 4.802084 2.920965 3.706790 2.488938 3.250939 4.323211 3.754701 0.000000 1.819165 4.297510 4.827315 5.898572 4.920027 6.344662 4.214469 6.146243 7.598621 7.106354 3.844231 5.078678 2.428282 4.339678 2.804631 4.563866 1.405591 2.428962 5.134280 0.000000 2.792314 5.068418 4.987616 6.452372 5.108854 6.033241 3.740408 7.219560 8.619394 8.281914 4.360690 6.050791 2.831665 5.161507 2.447791 5.080461 2.457053 1.408427 4.926932 1.409465 0.000000 6.579865 5.685673 6.975810 5.745314 5.345542 7.464948 7.064792 1.095418 2.259554 2.260486 4.702277 2.145080 5.281844 3.289593 6.494211 5.648939 5.061841 7.372826 6.628144 6.145981 7.229948 0.000000 8.966657 6.856879 7.974010 6.174802 6.260286 8.158403 8.421639 2.263942 1.093226 2.263311 5.993998 3.468144 7.026876 4.608970 8.186350 6.632363 7.129834 9.291045 7.613742 8.369743 9.380365 2.524273 0.000000 8.689901 5.578264 6.501868 4.524683 5.021742 6.885653 7.326783 2.266506 1.092684 2.254638 4.842104 2.774951 6.124380 3.631763 7.249340 5.210042 6.475235 8.493634 6.398215 7.834776 8.757382 3.143816 1.843576 0.000000 7.474994 4.561881 6.273491 4.486726 5.730115 7.928731 7.698971 2.269014 2.254106 1.092831 4.863963 2.782612 5.861683 3.637934 7.221560 4.882092 5.741059 8.278119 7.126913 7.021249 8.196629 3.146597 3.158341 2.552183 0.000000 7.779512 6.048945 7.785497 6.145891 6.845302 9.062803 8.748264 2.264581 2.263093 1.093236 6.009802 3.472291 6.794333 4.611823 8.158981 6.373870 6.460727 9.089715 8.239579 7.602794 8.850886 2.525335 2.577686 3.159099 1.843587 0.000000 2.927891 2.982538 4.305290 4.527912 4.181261 6.199845 4.610338 4.174726 5.600197 4.975667 2.775118 3.178444 2.172570 2.668298 3.439438 3.443482 1.093365 3.923630 4.975723 2.179079 3.448427 4.337007 6.435483 5.877944 4.848991 5.498944 0.000000 6.606720 5.422373 3.751163 5.344744 3.287347 2.524374 1.021300 7.703268 8.613546 8.861486 3.859837 6.321490 3.362191 5.166366 2.110092 4.436139 4.552258 2.660655 2.044834 4.809002 4.060326 8.038607 9.383139 8.284714 8.714327 9.765958 5.503323 0.000000 4.962749 5.860349 4.874626 6.655242 4.848400 4.885352 2.699600 8.232179 9.455323 9.406223 4.717542 6.925219 3.447853 5.858219 2.182733 5.400232 3.925695 1.095526 4.077050 3.422746 2.170643 8.348043 10.211199 9.385982 9.305846 10.134101 5.019049 2.471509 0.000000 2.922705 6.038605 5.953247 7.511092 6.169096 6.937733 4.629802 8.183774 9.619415 9.237363 5.453911 7.071358 3.925047 6.227804 3.441823 6.127839 3.444879 2.177556 5.890810 2.177950 1.093427 8.120112 10.351701 9.802352 9.169054 9.745024 4.348270 4.779915 2.505567 0.000000 0.2950834 0.2288551 0.1602963 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= 227 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9499 LenP2D= 30576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1501.86862565144 -1501.68892557233 0.179700079110 -1502.08160867164 -0.392683099312 -1502.11074254070 -0.029133869057 -1502.25822400598 -0.147481465282 -1502.26837322259 -0.010149216608 -1502.27034775720 -0.001974534616 -1502.27077978947 -0.000432032266 -1502.27081224053 -0.000032451060 -1502.27081502340 -0.000002782875 -1502.27099964309 -0.000184619686 -1502.27099990318 -0.000000260088 -1502.27099978948 0.000000113698 -1502.27100010674 -0.000000317260 -1502.27100013725 -0.000000030509 -1502.27100013876 -0.000000001509 -1502.27100013879 -0.000000000035 -1502.27100013887 -0.000000000078 -1502.27100013885 0.000000000018 -1502.27100014 19 1.497905897156e+03 -7.209238867305e+03 2.373417467751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76818752e-01 -1.69794612e+00 7.46838510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003010899 -0.042930945 -0.011339579 0.014227633 -0.049333005 -0.033657405 -0.049814568 0.020753646 -0.025948382 0.038798252 0.036050636 -0.016950341 0.017256475 0.008728349 -0.003129270 0.000325806 0.026109676 0.007182118 -0.002836206 -0.006523103 -0.000845612 -0.030759963 0.010267182 0.013731860 0.026594433 0.013658450 -0.009038458 0.012961977 -0.025648592 -0.013257313 0.016700703 -0.022619595 0.019749286 0.048551169 -0.020029323 0.026122890 -0.000581000 -0.011701531 -0.004772544 -0.057156273 0.021517964 -0.027663245 -0.007651017 0.008826756 0.004653950 0.001454374 0.000610742 0.048208303 0.010736201 0.001031360 -0.001733760 -0.005353834 -0.003978611 0.001966905 -0.020237812 0.003090698 0.006425718 0.003234428 0.029424123 0.005329995 -0.013823208 -0.001456449 0.004969671 -0.001945424 -0.000147022 0.006629159 0.004676244 0.002503794 0.004259588 -0.002052183 0.005120265 -0.003393278 -0.004151446 -0.001976346 -0.004414360 0.001745631 -0.005726426 0.003367696 0.003865662 -0.000894006 -0.000769683 -0.000300355 0.006657137 0.001399712 -0.004318796 0.002986440 0.002628250 -0.003157802 -0.004372267 0.000288128 0.057156273 0.018461744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1502.29949270852 -1502.30134876880 -0.001856060278 -1502.30134425345 0.000004515353 -1502.30135383057 -0.000009577120 -1502.30144593393 -0.000092103366 -1502.30143901097 0.000006922967 -1502.30144678340 -0.000007772433 -1502.30144685649 -0.000000073087 -1502.30144691985 -0.000000063367 -1502.30144693598 -0.000000016126 -1502.30144693603 -0.000000000052 -1502.30144693614 -0.000000000114 -1502.30144693617 -0.000000000022 -1502.30144694 13 1.496266570839e+03 -7.135837363153e+03 2.337960777100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718399 -24.320211 -24.319383 -24.317642 -18.826794 -18.769294 -14.073400 -10.167018 -10.072557 -10.050978 -9.995183 -9.986925 -9.962715 -9.953586 -9.948606 -9.947835 -9.947663 -9.945332 -9.930791 -9.928331 -9.927372 -9.197377 -7.023284 -7.009302 -7.009000 -1.207119 -1.129881 -1.128968 -1.031749 -0.959173 -0.902695 -0.834549 -0.812713 -0.797815 -0.768043 -0.718688 -0.702578 -0.690772 -0.636465 -0.623855 -0.599628 -0.591253 -0.560646 -0.554424 -0.550617 -0.541004 -0.527164 -0.525293 -0.506560 -0.482849 -0.474837 -0.453276 -0.444906 -0.436155 -0.428814 -0.424295 -0.404672 -0.403429 -0.390530 -0.384015 -0.380427 -0.376976 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0.816629 0.840765 0.856765 0.875761 0.880027 0.891176 0.902987 0.905284 0.921563 0.932265 0.936614 0.961816 0.972900 0.983877 0.991014 1.021186 1.030499 1.038486 1.062260 1.081500 1.098145 1.111675 1.113878 1.119911 1.133701 1.159441 1.172372 1.203749 1.208626 1.228658 1.240575 1.285565 1.301023 1.329989 1.404892 1.456610 1.624550 1.758481 1.874864 1.890784 2.122933 5.861695 5.893026 5.895887 8.810041 22.214700 22.331955 22.370127 22.412889 22.500269 22.518638 22.550929 22.585636 22.595788 22.651151 22.657439 22.669509 22.755805 22.847028 31.472926 41.501711 41.541220 52.928713 52.933345 53.025137 217.714443 137.016874 37.166445 37.166574 37.166261 29.114865 29.117195 22.043848 15.964690 15.958539 15.958415 15.954750 15.956074 15.952674 15.957582 15.954701 15.953132 15.954675 15.951272 15.950704 15.957512 15.957363 21.398165 20.478961 20.497732 20.497707 3.290044 3.868205 3.870643 2.392038 2.678847 2.064046 1.829298 1.481742 2.183967 2.075534 1.712535 2.022703 2.044190 2.549647 1.661624 1.812526 1.673451 1.339923 1.963495 1.773070 2.247339 1.894687 2.258128 1.956459 1.293851 1.673327 1.163143 1.573498 1.651160 1.560079 1.286722 3.036537 3.111590 2.447627 1.797262 2.511659 2.429098 1.813093 2.559337 2.608503 3.264310 1.914168 1.061170 1.820679 1.684375 1.695194 1.272069 2.356934 2.260019 2.183763 1.367048 2.120079 1.358421 1.717434 1.850284 1.736761 1.714630 2.123997 2.294161 2.326635 2.153241 2.639837 3.681560 2.827191 1.825379 1.355330 2.071937 1.508302 1.644640 2.135156 1.529100 1.649704 1.598077 2.005157 1.834697 1.620366 1.853917 1.824433 1.255739 1.953147 1.273854 1.712497 1.834511 1.104704 1.582338 1.428509 1.831833 1.425768 1.654705 1.422318 1.411331 1.499614 1.290241 1.296177 1.558177 1.234396 1.721671 2.100890 1.547516 1.248250 1.462103 1.599826 1.664123 1.511869 2.052154 1.967096 2.420197 2.436525 2.198177 1.970878 1.690487 2.205970 2.327240 2.027816 2.237047 2.066201 2.047285 1.996009 2.062873 2.116875 1.882326 2.176622 2.380526 2.383961 2.073027 2.231461 2.227926 2.320434 2.617013 2.405085 2.073104 2.633345 2.694474 2.242424 2.193108 2.471807 3.095077 2.621537 2.589252 2.765262 2.744691 2.741657 2.922225 2.906907 2.702144 2.922842 2.777672 2.701614 2.875553 3.137240 3.006218 3.039757 3.170218 3.076426 3.013680 2.991969 2.973007 3.247751 3.094803 3.137114 3.329155 2.887123 2.822767 3.345154 3.209992 2.749504 3.034724 2.842423 2.739796 3.403747 2.978087 3.040876 3.319161 3.448685 3.138845 2.857794 3.107643 3.438904 3.078559 3.157940 3.935091 5.055052 5.478431 6.412361 6.343929 6.473203 16.518045 16.514922 16.579125 34.870673 57.401938 57.391554 57.392477 57.389536 57.414963 57.405709 57.402064 57.378278 57.397429 57.391163 57.399847 57.390879 57.385392 57.450039 80.073217 105.848306 105.840888 135.435437 135.435171 135.434227 561.942793 1.496266570839D+03 PT3876S 2017-05-31T21:59:09.000+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 28 29 30 Cl F F F O O N C C C C C C C C C C C C C C H H H H H H H H H 0.007012 -0.122268 -0.118739 -0.102235 -0.212616 -0.209671 -0.455591 -0.250902 -0.510198 -0.517686 -0.052458 0.030805 0.307931 0.073408 0.286943 0.366838 -0.265933 -0.402382 0.144162 -0.223980 -0.192648 0.272391 0.252328 0.260041 0.254924 0.252704 0.278696 0.343868 0.243765 0.261493 0.00000 -18.76929 -14.07340 -10.16702 -10.07256 -10.05098 -9.99518 -9.98692 -9.96272 -9.95359 -9.94861 -9.94784 -9.94766 -9.94533 -9.93079 -9.92833 -9.92737 -9.19738 -7.02328 -7.00930 -7.00900 -1.20712 -1.12988 -1.12897 -1.03175 -0.95917 -0.90270 -0.83455 -0.81271 -0.79781 -0.76804 -0.71869 -0.70258 -0.69077 -0.63646 -0.62386 -0.59963 -0.59125 -0.56065 -0.55442 -0.55062 -0.54100 -0.52716 -0.52529 -0.50656 -0.48285 -0.47484 -0.45328 -0.44491 -0.43615 -0.42881 -0.42429 -0.40467 -0.40343 -0.39053 -0.38401 -0.38043 -0.37698 -0.37388 -0.37216 -0.36789 -0.35853 -0.35642 -0.34538 -0.33494 -0.32647 -0.32221 -0.30606 -0.28500 -0.28241 -0.27539 -0.26794 -0.25861 -0.25360 -0.23835 -0.22018 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1.40489 1.45661 1.62455 1.75848 1.87486 1.89078 2.12293 5.86170 5.89303 5.89589 8.81004 22.21470 22.33195 22.37013 22.41289 22.50027 22.51864 22.55093 22.58564 22.59579 22.65115 22.65744 22.66951 22.75581 22.84703 31.47293 41.50171 41.54122 52.92871 52.93335 53.02514 217.71444 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71840 -24.32021 -24.31938 -24.31764 -18.82679 -18.76929 -14.07340 -10.16702 -10.07256 -10.05098 -9.99518 -9.98692 -9.96272 -9.95359 -9.94861 -9.94784 -9.94766 -9.94533 -9.93079 -9.92833 -9.92737 -9.19738 -7.02328 -7.00930 -7.00900 -1.20712 -1.12988 -1.12897 -1.03175 -0.95917 -0.90270 -0.83455 -0.81271 -0.79781 -0.76804 -0.71869 -0.70258 -0.69077 -0.63646 -0.62386 -0.59963 -0.59125 -0.56065 -0.55442 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97471 1.01011 1.08978 0.92834 1.80332 1.78162 1.80251 0.22718 0.22892 0.22779 0.93154 0.65481 0.91534 0.96436 0.55922 0.97508 1.13103 0.86123 1.03226 0.90874 1.40618 1.18928 1.31321 0.49488 0.37593 0.43486 1.13103 0.86123 1.03145 0.91150 1.18611 1.34297 1.38090 0.37448 0.46027 0.47213 1.13103 0.86121 1.03422 0.90494 1.21810 1.29378 1.39739 0.38557 0.42702 0.47435 1.13248 0.85912 0.95656 0.91953 1.11364 1.04994 1.22999 0.29951 0.25082 0.41705 1.13255 0.85914 0.98102 0.84328 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0.09579 0.24709 1.17448 0.81431 0.79499 0.16043 0.81298 0.86978 0.79439 0.20384 0.06702 0.14112 1.17445 0.81398 0.74379 0.67000 0.94434 0.75668 0.84551 0.00654 -0.05038 0.24208 1.17439 0.81407 0.75551 0.53562 0.92277 0.92059 0.76816 0.06551 0.03699 0.20374 0.51044 0.22503 0.51289 0.23672 0.51091 0.23034 0.51124 0.23416 0.51289 0.23735 0.50726 0.20998 0.48712 0.17246 0.51219 0.24549 0.51038 0.22692 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 Cl F F F O O N C C C C C C C C C C C C C C H H H H H H H H H -0.042487 -0.147599 -0.152059 -0.127615 -0.228648 -0.204639 -0.456968 -0.271828 -0.484097 -0.487658 -0.031707 0.039613 0.292883 0.047400 0.319665 0.387384 -0.291381 -0.388793 0.166665 -0.146996 -0.197354 0.264527 0.250389 0.258750 0.254597 0.249757 0.282753 0.340423 0.242321 0.262702 0.00000 -1.28163385e-01 -1.50413556e+00 7.11721843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3258 -3.8231 1.8090 4.2421 -90.0535 -146.6272 -130.5707 -8.6554 -0.3602 -4.3622 32.3636 -24.2101 -8.1535 -8.6554 -0.3602 -4.3622 32.6354 63.1652 -20.4265 34.4018 22.2729 38.7724 21.3234 31.8841 -23.6984 -5.1381 -4010.0299 -3646.8942 -910.5807 -292.1121 61.3337 -169.3846 -0.6651 46.0928 74.3746 -1247.8326 -900.1536 -720.8455 -1.8839 27.2629 -76.4442 0 -1502.3014469 3.617E-9 8.492E-5 24.0615567,-17.9996103,-6.0619463,-6.4350696,-0.2678052,-3.2431684 C01 [X(C14H9Cl1F3N1O2)] -0.1281634 -1.5041356 0.7117218 @ -0.000001500 -0.000038182 0.000008667 -0.000027056 0.000105122 0.000111832 0.000086694 -0.000052182 0.000049779 -0.000252435 -0.000198196 0.000099234 -0.000077499 0.000244762 0.000072756 0.000005290 0.000038852 0.000001718 -0.000010362 0.000086271 -0.000166255 -0.000000106 0.000141649 -0.000037585 -0.000035067 -0.000019829 0.000054025 0.000014886 -0.000025936 0.000006839 -0.000140533 -0.000170629 -0.000257818 -0.000115381 -0.000083108 -0.000020662 0.000105174 0.000110838 0.000050802 0.000102668 -0.000045027 0.000089370 0.000017238 -0.000087637 0.000047547 0.000184341 0.000166142 -0.000162343 -0.000023408 -0.000093439 0.000002867 -0.000018767 0.000026280 0.000001706 0.000108618 -0.000179838 0.000073549 0.000015493 0.000116587 0.000000256 0.000013509 -0.000044920 0.000000501 0.000035126 0.000007806 -0.000029785 -0.000005946 -0.000009373 -0.000021837 0.000004340 -0.000017913 0.000001397 0.000015969 0.000005027 -0.000000383 -0.000003859 0.000012491 0.000004631 -0.000002814 0.000011789 -0.000005908 0.000000415 -0.000014739 0.000042467 0.000003616 -0.000003865 -0.000012256 0.000001356 0.000011199 -0.000005111 306.6035095999998 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000064139 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9ClF3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.6035095999998 0 1 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12694.inp" -scrdir="/scratch/" chk=000064139-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 000064139 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 35 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000380 0.000103 0.117557 0.031094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.3085898556 236 552 236 80 80 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 30 30 30 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 0 306.6035095999998 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341264 0.000000 6.348281 2.270296 0.000000 7.217699 2.264957 2.265853 0.000000 6.567656 3.722280 2.863915 2.848586 0.000000 8.137970 5.547197 3.828223 4.438280 2.307049 0.000000 6.033496 4.557355 3.095220 4.497880 2.380321 2.330113 0.000000 6.745210 4.943796 6.244926 4.802352 4.783387 6.958950 6.701886 0.000000 8.265176 5.790519 6.957092 5.134590 5.450474 7.454038 7.630082 1.552611 0.000000 7.520993 5.231372 6.829693 5.113970 5.851406 8.047818 7.844290 1.553360 1.523432 0.000000 5.348910 2.466401 2.468606 2.478455 1.514005 3.673250 2.846122 4.130279 5.074132 5.085182 0.000000 5.967409 3.762467 4.864532 3.650867 3.442374 5.693499 5.310029 1.440560 2.589656 2.593026 2.689791 0.000000 4.102689 2.961370 2.936509 3.796934 2.516510 4.164154 2.441009 4.966604 6.170181 6.014327 1.530523 3.602069 0.000000 5.516955 2.935352 3.716469 2.875706 2.390739 4.693789 4.147140 2.674108 3.698767 3.700910 1.456435 1.233557 2.503190 0.000000 4.623783 3.999899 3.183686 4.598910 2.826950 3.629549 1.410292 6.229823 7.374157 7.356247 2.536339 4.859161 1.417970 3.729469 0.000000 5.949969 1.412464 1.412916 1.399871 2.450497 4.188214 3.550398 4.874316 5.598429 5.418026 1.576105 3.532289 2.545295 2.469176 3.374044 0.000000 2.789703 3.182002 3.918865 4.622902 3.808031 5.564900 3.730527 4.910702 6.302796 5.861032 2.564133 3.750138 1.409687 2.958723 2.448766 3.364085 0.000000 4.102963 4.942245 4.272223 5.894369 4.230380 4.769502 2.456107 7.247755 8.513696 8.384321 3.843322 5.951906 2.453859 4.908612 1.415934 4.586536 2.830265 0.000000 6.917385 4.529717 3.024379 3.802226 1.418743 1.243370 1.392080 6.149773 6.844116 7.259869 2.557541 4.802084 2.920965 3.706790 2.488938 3.250939 4.323212 3.754701 0.000000 1.819164 4.297510 4.827316 5.898572 4.920028 6.344663 4.214469 6.146243 7.598621 7.106354 3.844231 5.078678 2.428282 4.339677 2.804632 4.563867 1.405591 2.428962 5.134280 0.000000 2.792314 5.068419 4.987617 6.452372 5.108855 6.033241 3.740408 7.219560 8.619395 8.281915 4.360691 6.050791 2.831666 5.161507 2.447791 5.080462 2.457053 1.408427 4.926932 1.409466 0.000000 6.579864 5.685672 6.975810 5.745313 5.345541 7.464948 7.064792 1.095418 2.259554 2.260486 4.702276 2.145079 5.281843 3.289592 6.494210 5.648938 5.061841 7.372826 6.628144 6.145980 7.229948 0.000000 8.966657 6.856879 7.974010 6.174803 6.260286 8.158403 8.421640 2.263943 1.093226 2.263312 5.993998 3.468144 7.026876 4.608971 8.186350 6.632363 7.129835 9.291046 7.613742 8.369743 9.380366 2.524273 0.000000 8.689901 5.578264 6.501868 4.524683 5.021742 6.885654 7.326783 2.266506 1.092684 2.254638 4.842104 2.774951 6.124380 3.631763 7.249339 5.210042 6.475235 8.493634 6.398215 7.834776 8.757383 3.143816 1.843576 0.000000 7.474994 4.561881 6.273491 4.486726 5.730115 7.928731 7.698971 2.269014 2.254106 1.092830 4.863962 2.782612 5.861683 3.637935 7.221559 4.882091 5.741060 8.278119 7.126913 7.021249 8.196629 3.146597 3.158341 2.552182 0.000000 7.779511 6.048945 7.785496 6.145890 6.845301 9.062803 8.748264 2.264581 2.263093 1.093236 6.009802 3.472291 6.794332 4.611823 8.158980 6.373869 6.460727 9.089715 8.239578 7.602794 8.850886 2.525335 2.577686 3.159098 1.843587 0.000000 2.927890 2.982538 4.305291 4.527912 4.181262 6.199845 4.610338 4.174727 5.600198 4.975667 2.775118 3.178444 2.172569 2.668298 3.439437 3.443482 1.093365 3.923630 4.975724 2.179079 3.448427 4.337006 6.435484 5.877944 4.848992 5.498944 0.000000 6.606719 5.422373 3.751164 5.344744 3.287348 2.524375 1.021300 7.703269 8.613546 8.861486 3.859838 6.321490 3.362191 5.166366 2.110092 4.436140 4.552258 2.660654 2.044835 4.809003 4.060326 8.038607 9.383140 8.284714 8.714327 9.765958 5.503323 0.000000 4.962749 5.860349 4.874626 6.655242 4.848400 4.885351 2.699599 8.232179 9.455322 9.406223 4.717542 6.925219 3.447853 5.858218 2.182733 5.400232 3.925694 1.095526 4.077050 3.422747 2.170643 8.348042 10.211199 9.385981 9.305846 10.134101 5.019048 2.471509 0.000000 2.922705 6.038605 5.953247 7.511091 6.169095 6.937733 4.629802 8.183774 9.619415 9.237363 5.453911 7.071357 3.925046 6.227803 3.441822 6.127839 3.444878 2.177556 5.890810 2.177950 1.093426 8.120112 10.351701 9.802351 9.169054 9.745023 4.348269 4.779915 2.505567 0.000000 C14H9ClF3NO2 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 0 306.6035095999998 AuxInfo=1/0/N:9,10,21,18,12,14,17,8,20,13,15,19,11,16,1,2,3,4,7,6,5/E:(1,2)(16,17,18)/CRV:3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.3,12.3,20.1/rA:30ClFFFOO1NCCCCC2C3C2C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s8;s8s9;s5;s8;s11;s11s12;s7s13;s2s3s4s11;s13;s15;s5s6s7;s1s17;s18s20;s8;s9;s9;s10;s10;s17;s7;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2950834 0.2288551 0.1602963 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= 11026 NPrTT= 57083 LenC2= 9499 LenP2D= 30576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 230 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1501.90334334067 -1501.61449466116 0.288848679511 -1502.09422915998 -0.479734498813 -1502.19267560282 -0.098446442847 -1502.29007407154 -0.097398468717 -1502.29858818668 -0.008514115141 -1502.30078787438 -0.002199687700 -1502.30125854365 -0.000470669271 -1502.30129989669 -0.000041353037 -1502.30130457695 -0.000004680265 -1502.30139173993 -0.000087162973 -1502.30139155081 0.000000189116 -1502.30139188930 -0.000000338493 -1502.30139217545 -0.000000286151 -1502.30139221580 -0.000000040350 -1502.30139221988 -0.000000004075 -1502.30139222026 -0.000000000382 -1502.30139222027 -0.000000000014 -1502.30139222030 -0.000000000020 -1502.30139222 19 1.496266744691e+03 -7.135837724823e+03 2.337960998057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727645. 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= 27966 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: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 4.77D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 1.35D+02 1.52D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 1.08D+00 1.35D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 1.53D-03 3.88D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 5.78D-07 5.73D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 7.52D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 1.17D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.855 8.404 219.717 -0.910 18.217 100.942 378.402 20.074 445.610 -2.776 46.924 164.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2291.100S 2017-05-31T22:10:12.000+02:00 -100.71840 -24.32020 -24.31938 -24.31764 -18.82681 -18.76930 -14.07340 -10.16701 -10.07256 -10.05098 -9.99517 -9.98692 -9.96271 -9.95359 -9.94860 -9.94782 -9.94765 -9.94533 -9.93079 -9.92833 -9.92737 -9.19738 -7.02329 -7.00930 -7.00900 -1.20711 -1.12987 -1.12897 -1.03175 -0.95918 -0.90270 -0.83454 -0.81271 -0.79781 -0.76804 -0.71869 -0.70258 -0.69077 -0.63646 -0.62385 -0.59963 -0.59125 -0.56065 -0.55442 -0.55061 -0.54100 -0.52716 -0.52529 -0.50656 -0.48285 -0.47483 -0.45328 -0.44490 -0.43615 -0.42882 -0.42429 -0.40467 -0.40343 -0.39053 -0.38401 -0.38042 -0.37697 -0.37388 -0.37216 -0.36788 -0.35853 -0.35642 -0.34538 -0.33494 -0.32647 -0.32221 -0.30606 -0.28500 -0.28241 -0.27539 -0.26794 -0.25861 -0.25360 -0.23835 -0.22019 -0.08695 -0.07473 -0.05379 -0.03332 -0.02777 -0.01660 0.02217 0.03038 0.03587 0.03790 0.06948 0.07010 0.07524 0.08312 0.08575 0.09281 0.10728 0.11116 0.11575 0.11995 0.12505 0.13581 0.14184 0.16769 0.17231 0.18584 0.19297 0.20508 0.20755 0.21222 0.21917 0.22550 0.24126 0.24782 0.25108 0.25521 0.26025 0.26427 0.26782 0.27196 0.27616 0.28037 0.28473 0.29870 0.30557 0.30922 0.31444 0.32667 0.32947 0.33764 0.35110 0.35930 0.36281 0.36935 0.37469 0.37593 0.38241 0.38781 0.39974 0.41362 0.41643 0.42825 0.43198 0.44536 0.45540 0.47552 0.48375 0.49244 0.49510 0.51586 0.52310 0.54150 0.57475 0.58548 0.59210 0.60422 0.61526 0.63552 0.64472 0.65641 0.66160 0.67985 0.70244 0.72084 0.74532 0.75209 0.76742 0.77817 0.79683 0.80662 0.81661 0.84077 0.85677 0.87575 0.88003 0.89117 0.90299 0.90527 0.92155 0.93226 0.93661 0.96181 0.97291 0.98385 0.99102 1.02118 1.03048 1.03849 1.06223 1.08145 1.09816 1.11173 1.11389 1.11991 1.13369 1.15944 1.17236 1.20372 1.20866 1.22868 1.24058 1.28555 1.30100 1.32998 1.40491 1.45663 1.62454 1.75851 1.87488 1.89079 2.12294 5.86168 5.89304 5.89589 8.81003 22.21471 22.33196 22.37013 22.41289 22.50027 22.51864 22.55093 22.58564 22.59579 22.65116 22.65745 22.66951 22.75581 22.84703 31.47293 41.50170 41.54121 52.92872 52.93335 53.02514 217.71444 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 Cl F F F O O N C C C C C C C C C C C C C C H H H H H H H H H -0.042516 -0.147584 -0.152104 -0.127604 -0.228590 -0.204641 -0.457020 -0.271710 -0.484108 -0.487631 -0.031833 0.039378 0.293168 0.047579 0.319612 0.387347 -0.291286 -0.388867 0.166669 -0.146981 -0.197398 0.264520 0.250385 0.258755 0.254573 0.249763 0.282717 0.340418 0.242297 0.262694 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 Cl F F F O O N C C C C C C C C C C C C C C -0.042516 -0.147584 -0.152104 -0.127604 -0.228590 -0.204641 -0.116601 -0.007191 0.025032 0.016704 -0.031833 0.039378 0.293168 0.047579 0.319612 0.387347 -0.008569 -0.146570 0.166669 -0.146981 0.065296 0.00000 -4.83570296e-01 1.48503923e+00 -5.88028701e-01 2.23855375e+02 8.40436649e+00 2.19717460e+02 -9.09762779e-01 1.82168597e+01 1.00941752e+02 -8.5386 -3.1769 -0.0016 -0.0010 -0.0007 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