Gaussian 09 GINC-KIMIK2067 CBGUSER 000275902 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.62419999999992 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5012.inp" -scrdir="/scratch/" chk=000275902.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275902 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 17 4 5 7 4 6 8 17 11 18 12 19 13 20 14 21 11 13 15 12 14 16 22 23 24 25 26 27 28 29 30 31 32 1.7228 1.4838 1.4023 1.4024 1.481 1.4026 1.4026 1.3375 1.3956 1.0891 1.3956 1.0888 1.3956 1.0891 1.3956 1.0888 1.4044 1.4045 1.494 1.4043 1.4043 1.4944 1.0882 1.088 1.0882 1.088 1.0982 1.0982 1.1004 1.1004 1.098 1.098 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 4 4 6 2 2 3 2 2 11 3 3 12 2 2 13 3 3 14 11 11 13 12 12 14 5 5 9 6 6 10 7 7 9 8 8 10 9 9 9 26 26 27 10 10 10 29 29 30 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 7 7 6 8 8 3 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 15 15 14 16 16 9 22 22 10 23 23 9 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 32 32 120.0707 120.0682 119.8592 120.0761 120.0768 119.8446 115.7377 120.7919 123.4704 120.0326 119.9139 120.0535 120.0351 119.9145 120.0498 120.0327 119.9119 120.0553 120.0354 119.9144 120.0497 119.4157 120.2872 120.2932 119.4304 120.2766 120.2881 120.3299 119.6901 119.98 120.3273 119.6849 119.9876 120.3297 119.6904 119.9799 120.3271 119.6834 119.9894 112.3439 112.3349 110.6758 106.8733 107.154 107.1551 110.5872 112.345 112.3305 107.1672 107.1694 106.9437 121.2691 113.66 125.0709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 18 18 3 3 19 19 2 2 20 20 3 3 21 21 13 13 15 15 11 11 15 15 11 11 11 13 13 13 14 14 16 16 12 12 16 16 12 12 12 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 3 17 3 17 11 18 11 18 13 20 13 20 2 17 2 17 12 19 12 19 14 21 14 21 1 32 1 32 9 22 9 22 10 23 10 23 9 24 9 24 10 25 10 25 5 22 5 22 7 24 7 24 26 27 28 26 27 28 6 23 6 23 8 25 8 25 29 30 31 29 30 31 89.7613 -90.2413 -89.7353 90.2621 -179.6365 0.2368 -0.1388 179.7345 179.6368 -0.2352 0.1391 -179.7329 89.7877 -90.2096 -89.643 90.3597 -179.3945 0.8614 0.0375 -179.7066 179.3953 -0.8596 -0.0367 179.7083 -179.9947 0.0037 0.0025 -179.9991 0.1201 -179.9532 -179.753 0.1737 0.0479 -179.8195 179.7917 -0.0757 -0.1207 179.9534 179.7511 -0.1747 -0.0496 179.8189 -179.7943 0.0742 -0.1005 179.973 -179.3812 0.6923 0.1008 -179.9735 179.3814 -0.6929 -150.7782 -30.2384 89.4894 29.9475 150.4873 -89.7849 -0.1331 179.7338 -179.328 0.5389 0.1339 -179.7341 179.3288 -0.5393 89.3496 -150.9614 -30.3325 -89.8384 29.8506 150.4795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8329 LenP2D= 27055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00817 0.00841 0.00950 0.01073 0.01541 0.01562 0.01706 0.01771 0.01879 0.01988 0.02046 0.02067 0.02075 0.02083 0.02094 0.02095 0.02098 0.02104 0.02112 0.02118 0.02155 0.02197 0.02264 0.02943 0.03608 0.07129 0.07146 0.07268 0.07276 0.10191 0.13985 0.15650 0.15946 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16015 0.16021 0.16025 0.16058 0.20077 0.21818 0.22001 0.22497 0.22853 0.23026 0.24001 0.24450 0.24925 0.24993 0.25022 0.25985 0.28125 0.32426 0.32990 0.33252 0.33637 0.33688 0.33872 0.33888 0.33902 0.33950 0.34255 0.34904 0.34926 0.34954 0.34989 0.35021 0.35035 0.35048 0.35179 0.35702 0.38401 0.41513 0.41546 0.41819 0.42163 0.44807 0.45036 0.45133 0.45335 0.45651 0.45747 0.46364 0.47736 0.60831 RFO step: Lambda=-1.03155675D-07. 1 2 0.00084613 0.00000061 0.00000052 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.44049 2.83802 2.68663 2.68737 2.82178 2.68518 2.68712 2.57977 2.66596 2.07120 2.66429 2.06746 2.66369 2.06996 2.66391 2.07038 2.68059 2.68308 2.86942 2.68150 2.68159 2.86925 2.07301 2.07294 2.07287 2.07283 2.08676 2.08681 2.09317 2.09317 2.08676 2.08696 2.06206 2.11994 2.10521 2.05800 2.13224 2.09264 2.05814 2.06532 2.02982 2.18803 2.11078 2.08315 2.08858 2.10854 2.08682 2.08768 2.10940 2.08229 2.09149 2.11188 2.08209 2.08920 2.05502 2.11470 2.11342 2.05521 2.11329 2.11460 2.11566 2.08431 2.08311 2.11800 2.08290 2.08228 2.11731 2.08350 2.08238 2.11436 2.08481 2.08402 1.94732 1.94728 1.93664 1.88627 1.87140 1.87137 1.93582 1.94757 1.94693 1.87170 1.87091 1.88738 2.19669 1.92795 2.15820 2.44661 -0.70060 -0.70527 2.43071 3.11317 -0.06814 -0.01841 3.08347 -3.11380 0.02169 0.01787 -3.12983 2.40650 -0.72892 -0.71519 2.43257 -3.13289 -0.00966 -0.01083 3.11241 -3.14063 -0.00451 0.02003 -3.12704 3.03757 -0.07315 -0.11007 3.06238 0.00354 3.12956 -3.09823 0.02780 -0.00815 3.13112 -3.13137 0.00790 -0.00245 3.13698 -3.13790 0.00152 -0.01052 3.13223 3.13658 -0.00386 0.01204 -3.11400 -3.11992 0.03723 -0.01259 3.13118 3.11938 -0.02005 -2.62380 -0.51191 1.57371 0.52775 2.63965 -1.55792 0.01773 -3.12154 -3.10962 0.03429 -0.00847 3.13197 3.11887 -0.02387 1.55197 -2.64554 -0.53229 -1.57490 0.51078 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0.00000 -0.00001 -0.00006 0.00006 0.00001 -0.00013 -0.00023 -0.00012 -0.00022 0.00008 0.00012 0.00006 0.00011 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00007 -0.00012 -0.00001 0.00001 0.00005 0.00009 0.00013 0.00000 0.00002 -0.00008 -0.00006 0.00030 0.00009 0.00019 -0.00002 -0.00004 -0.00003 -0.00008 -0.00007 -0.00004 -0.00002 -0.00008 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00037 -0.00024 0.00014 -0.00012 -0.00012 0.00001 -0.00005 0.00013 -0.00005 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00004 -0.00009 -0.00011 -0.00001 0.00000 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00013 -0.00007 -0.00006 0.00004 -0.00006 0.00002 0.00010 0.00014 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-0.00041 -0.00026 0.00014 -0.00012 -0.00014 0.00000 -0.00006 0.00012 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00000 -0.00001 0.00002 0.00005 -0.00008 -0.00012 0.00000 0.00000 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00011 -0.00006 -0.00004 -0.00001 -0.00003 0.00003 0.00013 0.00018 -0.00031 0.00002 -0.00008 0.00006 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00008 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00013 0.00012 -0.00001 -0.00003 0.00004 0.00008 0.00008 -0.00008 -0.00006 -0.00006 0.00004 -0.00001 0.00005 0.00005 -0.00004 0.00001 -0.00007 -0.00014 0.00017 -0.00002 0.00051 0.00040 0.00135 0.00123 0.00030 0.00047 -0.00051 -0.00034 -0.00024 -0.00059 0.00057 0.00022 -0.00058 -0.00045 -0.00026 -0.00014 0.00004 0.00036 -0.00027 0.00005 -0.00003 -0.00016 0.00027 0.00015 0.00038 0.00022 0.00025 0.00010 0.00026 -0.00019 0.00010 -0.00035 0.00015 0.00007 -0.00018 -0.00025 -0.00038 -0.00020 -0.00003 0.00015 -0.00015 -0.00009 -0.00002 0.00004 -0.00006 0.00039 -0.00020 0.00025 0.00011 -0.00007 0.00026 0.00008 0.00140 0.00143 0.00148 0.00125 0.00128 0.00133 -0.00002 0.00006 -0.00004 0.00003 0.00002 -0.00004 0.00004 -0.00002 -0.00006 -0.00009 -0.00010 -0.00009 -0.00011 -0.00013 3.44009 2.83776 2.68677 2.68724 2.82165 2.68519 2.68707 2.57989 2.66593 2.07118 2.66430 2.06747 2.66374 2.06996 2.66390 2.07039 2.68063 2.68300 2.86930 2.68150 2.68160 2.86916 2.07300 2.07293 2.07288 2.07282 2.08679 2.08680 2.09317 2.09317 2.08678 2.08696 2.06206 2.12005 2.10514 2.05795 2.13223 2.09261 2.05818 2.06545 2.03000 2.18772 2.11080 2.08307 2.08864 2.10855 2.08682 2.08768 2.10942 2.08235 2.09140 2.11186 2.08207 2.08924 2.05503 2.11466 2.11346 2.05525 2.11327 2.11458 2.11562 2.08438 2.08308 2.11795 2.08291 2.08232 2.11732 2.08337 2.08250 2.11435 2.08477 2.08406 1.94739 1.94736 1.93656 1.88621 1.87134 1.87141 1.93581 1.94762 1.94698 1.87166 1.87092 1.88731 2.19655 1.92811 2.15818 2.44712 -0.70020 -0.70392 2.43195 3.11347 -0.06766 -0.01893 3.08313 -3.11404 0.02110 0.01844 -3.12961 2.40592 -0.72938 -0.71545 2.43243 -3.13285 -0.00929 -0.01110 3.11246 -3.14066 -0.00467 0.02031 -3.12689 3.03795 -0.07293 -0.10982 3.06248 0.00380 3.12938 -3.09813 0.02745 -0.00800 3.13120 -3.13155 0.00765 -0.00283 3.13678 -3.13793 0.00168 -0.01067 3.13215 3.13655 -0.00382 0.01198 -3.11361 -3.12012 0.03748 -0.01247 3.13110 3.11964 -0.01997 -2.62240 -0.51047 1.57519 0.52900 2.64093 -1.55660 0.01771 -3.12149 -3.10967 0.03432 -0.00845 3.13192 3.11892 -0.02390 1.55191 -2.64563 -0.53239 -1.57499 0.51067 2.62391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.003276 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 17 4 5 7 4 6 8 17 11 18 12 19 13 20 14 21 11 13 15 12 14 16 22 23 24 25 26 27 28 29 30 31 32 1.8206 1.5018 1.4217 1.4221 1.4932 1.4209 1.422 1.3652 1.4108 1.096 1.4099 1.0941 1.4096 1.0954 1.4097 1.0956 1.4185 1.4198 1.5184 1.419 1.419 1.5183 1.097 1.097 1.0969 1.0969 1.1043 1.1043 1.1077 1.1077 1.1043 1.1044 1.0912 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 4 4 6 2 2 3 2 2 11 3 3 12 2 2 13 3 3 14 11 11 13 12 12 14 5 5 9 6 6 10 7 7 9 8 8 10 9 9 9 26 26 27 10 10 10 29 29 30 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 7 7 6 8 8 3 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 15 15 14 16 16 9 22 22 10 23 23 9 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 32 32 121.4635 120.6195 117.9145 122.1685 119.8992 117.9229 118.3341 116.3002 125.3648 120.9387 119.3556 119.6669 120.8106 119.5661 119.615 120.8596 119.3061 119.8334 121.0018 119.2949 119.7026 117.7441 121.1635 121.09 117.7546 121.0829 121.1574 121.2181 119.4223 119.3537 121.3527 119.3412 119.306 121.3128 119.3757 119.3114 121.1439 119.4506 119.4054 111.573 111.5709 110.9613 108.0754 107.2232 107.2215 110.9142 111.5878 111.5509 107.2405 107.1954 108.1389 125.8613 110.4631 123.6559 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 18 18 3 3 19 19 2 2 20 20 3 3 21 21 13 13 15 15 11 11 15 15 11 11 11 13 13 13 14 14 16 16 12 12 16 16 12 12 12 14 14 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 3 17 3 17 11 18 11 18 13 20 13 20 2 17 2 17 12 19 12 19 14 21 14 21 1 32 1 32 9 22 9 22 10 23 10 23 9 24 9 24 10 25 10 25 5 22 5 22 7 24 7 24 26 27 28 26 27 28 6 23 6 23 8 25 8 25 29 30 31 29 30 140.1802 -40.1413 -40.4089 139.2696 178.3712 -3.9039 -1.0551 176.6698 -178.4076 1.2426 1.0238 -179.326 137.8823 -41.7643 -40.9773 139.3761 -179.5014 -0.5534 -0.6203 178.3277 -179.9448 -0.2586 1.1478 -179.1661 174.0402 -4.1914 -6.3068 175.4616 0.2026 179.3107 -177.5153 1.5928 -0.4668 179.4002 -179.4143 0.4528 -0.1401 179.7356 -179.7885 0.0872 -0.6025 179.4637 179.7126 -0.2212 0.6897 -178.419 -178.7581 2.1332 -0.7211 179.4031 178.7271 -1.1486 -150.3327 -29.3301 90.1668 30.238 151.2406 -89.2625 1.0159 -178.8513 -178.1683 1.9646 -0.4852 179.4485 178.6983 -1.3679 88.9213 -151.5782 -30.4977 -90.235 29.2655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061396 0.000000 3.057751 2.510696 0.000000 2.673768 1.483798 1.481010 0.000000 4.893079 1.402345 3.353467 2.500694 0.000000 3.664168 3.353589 1.402565 2.498513 4.421703 0.000000 4.893085 1.402362 3.353226 2.500677 2.427223 3.695564 0.000000 3.666535 3.352376 1.402564 2.498521 3.694277 2.427409 4.420083 0.000000 6.801223 2.806690 5.106096 4.290467 2.428945 5.716891 2.428940 5.714849 0.000000 5.069287 5.102961 2.806748 4.287714 5.712776 2.428817 5.712361 2.428810 7.240446 0.000000 6.223175 2.423501 4.590067 3.781772 1.395611 5.495730 2.799045 4.929114 1.404446 6.764215 0.000000 4.641373 4.588229 2.423732 3.779357 5.493362 1.395621 4.928107 2.799114 6.766094 1.404325 6.516802 0.000000 6.223170 2.423507 4.589885 3.781753 2.799050 4.930841 1.395598 5.493734 1.404455 6.763862 2.425387 6.048332 0.000000 4.643237 4.587355 2.423739 3.779369 4.927313 2.799122 5.491931 1.395627 6.764386 1.404314 6.047069 2.425341 6.515016 0.000000 8.275798 4.300680 6.562106 5.784473 3.797162 7.111906 3.797205 7.109672 1.494041 8.544717 2.514184 8.091190 2.514267 8.089244 0.000000 6.383160 6.558760 4.301045 5.782035 7.107287 3.797261 7.106792 3.797352 8.544173 1.494351 8.088675 2.514218 8.088238 2.514352 9.774939 0.000000 1.722759 2.454111 2.483426 1.337548 3.323927 3.356113 3.324057 3.357179 5.110175 5.153517 4.585368 4.625134 4.585452 4.625910 6.572573 6.618728 0.000000 4.734158 2.162390 3.411392 2.710375 1.089073 4.680197 3.413985 3.380128 3.415737 5.632571 2.157820 5.646243 3.888119 4.627108 4.670513 6.992518 3.375687 0.000000 3.802865 3.416056 2.162360 2.708965 4.684977 1.088789 3.387984 3.413954 5.643607 3.415320 5.654500 2.157555 4.637959 3.887902 7.004526 4.670261 3.395910 5.130998 0.000000 4.734132 2.162381 3.410920 2.710304 3.413965 3.380772 1.089070 4.678732 3.415744 5.631773 3.888109 4.627255 2.157825 5.644786 4.670597 6.991574 3.375881 4.313221 2.778554 0.000000 3.806934 3.413925 2.162353 2.708974 3.385100 3.413949 4.682512 1.088784 5.639909 3.415308 4.634401 3.887891 5.651259 2.157556 7.000472 4.670391 3.397788 2.776280 4.313081 5.129081 0.000000 6.976805 3.407933 5.394120 4.652294 2.153222 6.391073 3.887242 5.508928 2.164266 7.419979 1.088201 7.330983 3.413296 6.576849 2.724006 8.684574 5.395731 2.480025 6.645023 4.976304 5.050131 0.000000 5.374441 5.392902 3.407926 4.649844 6.389485 2.152994 5.508876 3.887087 7.423395 2.164055 7.332171 1.087980 6.579575 3.413041 8.688993 2.723892 5.433804 6.637441 2.479638 5.043393 4.975858 8.189648 0.000000 6.976801 3.407942 5.393846 4.652270 3.887247 5.510565 2.153214 6.388977 2.164272 7.419403 3.413293 6.577992 1.088201 7.328983 2.724136 8.683846 5.395864 4.976313 5.053775 2.480045 6.641764 4.315353 6.960011 0.000000 5.377287 5.391555 3.407919 4.649840 5.507358 3.887093 6.387471 2.152982 7.420600 2.164063 6.577289 3.413053 7.329499 1.087979 8.685746 2.724147 5.434957 5.042644 4.975868 6.635583 2.479615 6.957733 4.314935 8.186720 0.000000 8.817182 4.829296 6.952516 6.287381 4.560032 7.302666 4.062777 7.588239 2.164676 8.760731 3.393590 8.213084 2.689250 8.467812 1.098232 9.924071 7.140958 5.505628 7.102998 4.763692 7.616303 3.718730 8.690627 2.491174 9.115163 0.000000 8.817590 4.829132 6.951554 6.287210 4.063312 7.588984 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4.369030 6.469474 2.466404 5.235179 2.463740 7.498465 0.000000 6.104946 2.464517 4.968303 3.846322 1.410767 6.243443 2.813245 5.109434 1.418506 7.480597 0.000000 4.444092 4.950134 2.461517 3.841528 6.238967 1.409881 5.080974 2.809363 7.471114 1.418990 7.366294 0.000000 6.576988 2.462845 4.439266 3.837867 2.811152 5.525804 1.409562 4.440382 1.419826 6.444528 2.429655 6.416412 0.000000 5.421518 4.418259 2.464565 3.824890 5.527276 2.813944 4.420114 1.409678 6.464127 1.419037 6.439013 2.429529 5.519019 0.000000 8.421674 4.395143 6.746087 5.896435 3.859436 7.944428 3.859406 6.654264 1.518431 8.844837 2.558711 8.892279 2.558924 7.770186 0.000000 6.746677 6.720407 4.394082 5.887069 7.942027 3.859130 6.614683 3.858088 8.841458 1.518343 8.901992 2.558036 7.743006 2.559015 10.121728 0.000000 1.820630 2.436371 2.540284 1.365157 2.968947 3.151090 3.644180 3.714183 5.124786 5.288818 4.333445 4.525148 4.818531 4.932321 6.604195 6.778096 0.000000 4.304583 2.179519 4.069300 2.763190 1.096030 5.278517 3.431902 4.492289 3.451797 6.792794 2.173060 6.507065 3.906420 5.888781 4.730787 8.270023 2.759407 0.000000 2.804924 4.080228 2.179486 2.773452 5.282095 1.094052 4.509676 3.431268 6.800991 3.450790 6.511492 2.170072 5.902550 3.907829 8.276482 4.727229 2.950935 5.444780 0.000000 5.399475 2.178795 2.784856 2.744090 3.431463 3.580363 1.095377 2.995406 3.453766 4.539416 3.908597 4.367215 2.173231 3.912087 4.731171 5.852263 3.934964 4.340797 4.011722 0.000000 5.007074 2.771522 2.178737 2.723565 3.587100 3.430847 3.007396 1.095597 4.591565 3.450979 4.408929 3.904911 3.951182 2.172109 5.914126 4.730071 3.942306 3.986058 4.340805 3.048383 0.000000 6.707553 3.451903 5.903049 4.720348 2.171205 7.193305 3.910056 6.023192 2.177412 8.439081 1.096988 8.338036 3.427113 7.357255 2.763710 9.857513 5.017008 2.492283 7.432342 5.005397 5.257563 0.000000 4.873652 5.885744 3.448811 4.718563 7.187613 2.169503 5.991875 3.906204 8.421510 2.177301 8.332439 1.096954 7.327530 3.426562 9.837221 2.761554 5.226602 7.431039 2.488063 5.214465 5.001729 9.310066 0.000000 7.460687 3.450291 5.098531 4.708712 3.908027 6.056848 2.169561 4.994810 2.178080 6.749117 3.426664 6.796875 1.096917 5.881485 2.762495 7.927745 5.751383 5.003205 6.460032 2.492572 4.571358 4.338203 7.656268 0.000000 6.396981 5.074402 3.451959 4.693309 6.058161 3.910796 4.972265 2.170458 6.774891 2.178375 6.824788 3.427218 5.883381 1.096895 7.964630 2.764754 5.845220 6.442494 5.004689 4.528241 2.491863 7.693264 4.338439 6.161437 0.000000 9.064464 4.915116 7.040982 6.393097 4.613521 8.206002 4.116731 6.791307 2.181300 8.848558 3.429530 9.018059 2.727355 7.763298 1.104265 10.022877 7.257923 5.555678 8.623980 4.815499 6.052503 3.752623 9.958902 2.523868 7.851541 0.000000 8.817036 4.916206 7.298341 6.397201 4.115728 8.577186 4.616594 7.133602 2.181296 9.433324 2.724335 9.539202 3.432942 8.273549 1.104294 10.712259 7.028045 4.808195 8.939897 5.564075 6.286847 2.515959 10.525482 3.758562 8.400352 1.787615 0.000000 8.743112 4.889544 7.308225 6.357200 4.356410 8.416358 4.351474 7.387467 2.176211 9.514427 3.092945 9.431108 3.086587 8.534031 1.107658 10.821361 6.931103 5.194772 8.623777 5.178982 6.741053 3.210819 10.317051 3.193014 8.816111 1.780630 1.780634 0.000000 6.868350 7.295383 4.885376 6.351050 8.432441 4.345928 7.361488 4.354447 9.533436 2.175540 9.463855 3.082718 8.524725 3.093069 10.847036 1.107657 7.118213 8.634399 5.172067 6.689199 5.186399 10.363372 3.191902 8.796596 3.208047 10.800039 11.366089 11.581027 0.000000 7.572678 7.010301 4.916755 6.380875 8.197171 4.618612 6.750995 4.114875 8.845811 2.181407 9.024931 3.433200 7.737524 2.724488 10.025440 1.104265 7.406951 8.606517 5.561723 5.992031 4.811692 9.975520 3.757569 7.818268 2.519176 9.817126 10.600689 10.778280 1.780827 0.000000 7.093030 7.263764 4.914689 6.387172 8.562792 4.118117 7.078012 4.612051 9.405138 2.181027 9.528964 2.727325 8.223081 3.429821 10.682363 1.104370 7.213969 8.928400 4.811339 6.210261 5.558197 10.525334 2.521856 8.336406 3.755501 10.568381 11.350373 11.307066 1.780395 1.788395 0.000000 2.427859 2.672704 3.541937 2.169219 2.751176 4.196272 3.917040 4.635506 4.927549 6.350132 3.996263 5.587883 4.869426 5.923680 6.317613 7.848881 1.091197 2.395194 3.900056 4.409656 4.696570 4.526833 6.263821 5.854287 6.790355 7.097785 6.681813 6.525190 8.203770 8.447816 8.278117 0.000000 0.5776928 0.2467860 0.1830511 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8241 LenP2D= 26740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.50D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1077.47906747926 -1077.57879314697 -0.099725667712 -1077.74673835946 -0.167945212487 -1077.40141466950 0.345323689960 -1077.75179145817 -0.350376788671 -1077.79550170281 -0.043710244634 -1077.79600140546 -0.000499702649 -1077.79601500525 -0.000013599794 -1077.79601840869 -0.000003403438 -1077.79611403198 -0.000095623293 -1077.79611455668 -0.000000524695 -1077.79611438533 0.000000171348 -1077.79611470792 -0.000000322594 -1077.79611471334 -0.000000005415 -1077.79611471463 -0.000000001294 -1077.79611471465 -0.000000000023 -1077.79611471466 -0.000000000009 -1077.79611471 17 1.074092581217e+03 -4.900415705927e+03 1.562046487523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77248965e-01 -6.98198023e-01 -5.31139372e-03 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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037115466 0.028120241 0.000208993 0.003138058 0.007468625 0.000045196 -0.002441580 0.004976054 0.000041487 -0.004259654 -0.010270873 -0.000070028 0.001992788 0.001111256 0.006367278 -0.002284801 0.001336657 -0.005552159 0.002022033 0.001222537 -0.006344909 -0.002335721 0.001240426 0.005552843 -0.004819040 -0.004856077 -0.000054437 0.004339313 -0.005425998 -0.000014833 -0.001552504 -0.001423662 0.003350011 0.001042249 -0.001028796 -0.003121550 -0.001572979 -0.001388592 -0.003345941 0.001052194 -0.001097384 0.003101938 -0.010456471 -0.006150919 -0.000045215 0.009807661 -0.006546942 -0.000043789 -0.026574222 -0.003850441 -0.000037749 0.002336826 0.001689245 0.003482510 -0.002210193 0.001877889 -0.003775225 0.002340079 0.001733010 -0.003458209 -0.002213357 0.001815155 0.003805247 -0.003102199 -0.001972589 0.004348498 0.002927471 -0.002292805 -0.004522859 -0.003099334 -0.001911066 -0.004376289 0.002922290 -0.002368276 0.004485724 -0.000102650 -0.001346548 -0.004094697 -0.000108102 -0.001422347 0.004069323 -0.004690912 0.002208655 0.000026443 0.004843466 0.001724943 -0.000007438 0.000014176 -0.001555471 0.004175806 0.000027801 -0.001525253 -0.004190992 -0.004098150 -0.000090654 -0.000004978 0.037115466 0.006518929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.81591460252 -1077.81595027312 -0.000035670600 -1077.81594981510 0.000000458022 -1077.81595050774 -0.000000692637 -1077.81595054983 -0.000000042094 -1077.81595055832 -0.000000008490 -1077.81595055851 -0.000000000190 -1077.81595055855 -0.000000000038 -1077.81595055855 -0.000000000004 -1077.81595056 9 1.073175021286e+03 -4.859296783368e+03 1.541952252928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97443 1.01073 1.08895 0.92209 1.79095 1.79479 1.80174 0.22813 0.22790 0.22794 0.77387 0.82218 0.90420 0.72249 0.81543 0.97021 1.17436 0.81387 0.74901 0.49393 0.88029 0.86927 0.84674 -0.07589 -0.02384 -0.01111 1.17434 0.81386 0.74838 0.48145 0.87894 0.87496 0.85051 -0.07669 -0.02425 -0.01902 1.17437 0.81389 0.75555 0.36428 0.89843 0.91426 0.78430 -0.16539 -0.19353 0.22235 1.17439 0.81398 0.75121 0.55985 0.89694 0.86905 0.84368 0.08260 0.23529 0.19309 1.17440 0.81396 0.75301 0.55886 0.88187 0.88708 0.83816 0.08482 0.20465 0.19399 1.17439 0.81395 0.75248 0.56078 0.91680 0.85894 0.83325 0.13266 0.12843 0.21057 1.17439 0.81395 0.75267 0.56029 0.90891 0.86457 0.83507 0.15041 0.11350 0.20925 1.17444 0.81405 0.75865 0.39704 0.88460 0.85528 0.82578 -0.08572 -0.05530 -0.00215 1.17444 0.81404 0.75886 0.39750 0.87589 0.86062 0.82834 -0.06759 -0.06817 -0.00711 1.17439 0.81404 0.75050 0.55532 0.90730 0.86012 0.84445 0.16822 0.11523 0.19819 1.17439 0.81404 0.75042 0.55542 0.89860 0.86725 0.84745 0.18590 0.09843 0.19901 1.17439 0.81405 0.75130 0.54916 0.89768 0.87777 0.83646 0.06520 0.22920 0.18854 1.17439 0.81405 0.75047 0.54970 0.88869 0.88545 0.83968 0.07300 0.23007 0.18613 1.17419 0.81432 0.72360 0.72985 0.88501 0.91683 0.92941 0.16848 0.22314 0.24244 1.17420 0.81432 0.72365 0.72972 0.89080 0.91106 0.92925 0.17753 0.21474 0.24267 1.17449 0.81396 0.74149 0.80892 0.80935 0.89705 0.83868 0.18996 0.10471 0.30231 0.51573 0.23481 0.51516 0.22966 0.51474 0.22933 0.51519 0.23162 0.51612 0.25351 0.51619 0.25388 0.51609 0.25254 0.51626 0.25329 0.50995 0.26401 0.50993 0.26451 0.50647 0.25608 0.50638 0.25564 0.51010 0.26513 0.50992 0.26476 0.51001 0.21164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043883 0.283351 0.297517 0.431496 -0.420092 -0.390791 -0.382258 -0.383016 0.433346 0.433182 -0.387767 -0.390910 -0.383743 -0.391624 -0.807284 -0.807951 -0.680916 0.249457 0.255176 0.255929 0.253185 0.230371 0.229934 0.231370 0.230448 0.226042 0.225554 0.237447 0.237987 0.224768 0.225326 0.278351 0.00000 -4.83077609e-01 -9.38140977e-01 -4.92528437e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2279 -2.3845 -0.1252 2.6850 -90.1886 -107.7440 -106.4356 -4.6955 -4.9350 0.0743 11.2674 -6.2879 -4.9795 -4.6955 -4.9350 0.0743 -33.6782 -100.5757 -3.4129 -21.0879 -54.3961 -2.8574 -8.0423 -24.0163 -0.3446 -15.7294 -4985.1959 -2193.7454 -402.5550 -91.0467 111.0660 -135.9645 -31.4648 203.6213 -28.3614 -1213.9769 -941.7593 -417.6149 -0.6870 84.0039 -30.0647 0 -1077.8159506 7.019E-9 3.122E-5 8.3770586,-4.6749228,-3.7021358,-3.4909897,-3.6690327,0.0552151 C01 [X(C16H15Cl1)] -0.4830776 -0.938141 -0.0492528 @ -0.000029380 -0.000057128 -0.000014328 0.000061521 0.000034871 -0.000107221 0.000011696 0.000043205 0.000027674 -0.000037163 -0.000152164 0.000006900 -0.000064338 -0.000019462 0.000052402 -0.000018733 -0.000024659 -0.000018023 0.000062652 0.000025672 0.000066914 -0.000011218 0.000006098 -0.000018602 0.000002312 -0.000031172 -0.000037591 0.000004178 -0.000004325 0.000004070 0.000006422 0.000040840 -0.000001571 0.000024842 -0.000000580 0.000003331 -0.000070090 0.000018099 0.000010465 0.000007207 0.000001188 0.000003218 0.000033148 0.000032909 0.000022320 -0.000030535 0.000022198 0.000001275 0.000047802 0.000092160 0.000006784 0.000006854 0.000000326 -0.000013942 0.000004672 0.000008552 0.000005371 -0.000006880 -0.000004615 -0.000003903 -0.000008447 0.000002802 0.000002323 0.000000919 -0.000007919 0.000003353 -0.000002858 -0.000006289 0.000000354 0.000013694 0.000001486 -0.000008283 -0.000007204 0.000002791 0.000005956 -0.000006989 -0.000007818 0.000007975 -0.000006371 0.000008566 -0.000007572 0.000009331 -0.000002721 -0.000016255 -0.000002304 -0.000003924 0.000007527 0.000001400 -0.000011007 0.000007224 0.000000389 -0.000011237 0.000004007 0.000003474 0.000003258 -0.000002152 227.62419999999992 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000275902 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5946.inp" -scrdir="/scratch/" chk=000275902-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 000275902 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000048 0.099697 0.030177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.370935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.3535810602 208 480 208 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187331 0.000000 3.309332 2.571742 0.000000 2.844367 1.501817 1.493224 0.000000 4.718010 1.421705 3.790008 2.550607 0.000000 3.275433 3.785431 1.420937 2.551096 5.048036 0.000000 5.317937 1.422094 3.064137 2.540355 2.436518 4.126817 0.000000 4.519868 3.050029 1.421964 2.523595 4.131107 2.435856 3.267269 0.000000 6.939003 2.876913 5.260893 4.378450 2.465123 6.471991 2.466373 5.267693 0.000000 5.414013 5.237781 2.876024 4.369029 6.469474 2.466404 5.235179 2.463740 7.498465 0.000000 6.104947 2.464517 4.968303 3.846322 1.410767 6.243443 2.813245 5.109434 1.418505 7.480597 0.000000 4.444091 4.950134 2.461517 3.841527 6.238967 1.409881 5.080974 2.809363 7.471114 1.418990 7.366294 0.000000 6.576987 2.462845 4.439266 3.837867 2.811152 5.525803 1.409562 4.440381 1.419827 6.444527 2.429655 6.416411 0.000000 5.421517 4.418258 2.464564 3.824889 5.527276 2.813944 4.420113 1.409678 6.464127 1.419038 6.439013 2.429529 5.519019 0.000000 8.421674 4.395143 6.746087 5.896435 3.859435 7.944428 3.859406 6.654264 1.518431 8.844837 2.558710 8.892279 2.558924 7.770186 0.000000 6.746677 6.720407 4.394081 5.887069 7.942027 3.859130 6.614683 3.858089 8.841458 1.518343 8.901992 2.558037 7.743006 2.559015 10.121728 0.000000 1.820630 2.436371 2.540284 1.365157 2.968947 3.151089 3.644180 3.714183 5.124786 5.288817 4.333446 4.525148 4.818531 4.932321 6.604195 6.778096 0.000000 4.304583 2.179518 4.069300 2.763189 1.096030 5.278516 3.431902 4.492288 3.451796 6.792794 2.173060 6.507065 3.906420 5.888780 4.730787 8.270023 2.759407 0.000000 2.804924 4.080228 2.179486 2.773452 5.282096 1.094053 4.509676 3.431269 6.800991 3.450789 6.511493 2.170072 5.902550 3.907829 8.276482 4.727229 2.950935 5.444780 0.000000 5.399475 2.178794 2.784856 2.744089 3.431462 3.580363 1.095377 2.995406 3.453766 4.539417 3.908597 4.367216 2.173231 3.912087 4.731171 5.852263 3.934964 4.340796 4.011723 0.000000 5.007074 2.771522 2.178737 2.723565 3.587100 3.430847 3.007395 1.095598 4.591564 3.450979 4.408929 3.904911 3.951182 2.172109 5.914126 4.730072 3.942306 3.986057 4.340806 3.048383 0.000000 6.707553 3.451903 5.903049 4.720348 2.171205 7.193305 3.910056 6.023192 2.177411 8.439080 1.096988 8.338036 3.427114 7.357255 2.763710 9.857513 5.017008 2.492283 7.432342 5.005397 5.257562 0.000000 4.873651 5.885744 3.448811 4.718563 7.187613 2.169503 5.991875 3.906205 8.421510 2.177301 8.332439 1.096954 7.327530 3.426562 9.837221 2.761555 5.226601 7.431039 2.488062 5.214465 5.001730 9.310066 0.000000 7.460687 3.450290 5.098532 4.708712 3.908027 6.056848 2.169561 4.994810 2.178080 6.749117 3.426663 6.796875 1.096917 5.881485 2.762495 7.927746 5.751384 5.003205 6.460033 2.492572 4.571358 4.338203 7.656269 0.000000 6.396981 5.074402 3.451959 4.693309 6.058161 3.910797 4.972265 2.170459 6.774891 2.178376 6.824788 3.427218 5.883382 1.096895 7.964630 2.764754 5.845221 6.442494 5.004690 4.528242 2.491864 7.693264 4.338439 6.161437 0.000000 9.064464 4.915116 7.040982 6.393097 4.613521 8.206003 4.116732 6.791307 2.181300 8.848558 3.429530 9.018060 2.727356 7.763298 1.104266 10.022877 7.257924 5.555678 8.623981 4.815499 6.052503 3.752624 9.958903 2.523868 7.851541 0.000000 8.817036 4.916207 7.298341 6.397201 4.115728 8.577186 4.616594 7.133602 2.181296 9.433324 2.724335 9.539202 3.432943 8.273549 1.104293 10.712260 7.028046 4.808196 8.939898 5.564075 6.286847 2.515960 10.525482 3.758561 8.400353 1.787614 0.000000 8.743112 4.889545 7.308226 6.357201 4.356409 8.416358 4.351475 7.387467 2.176211 9.514427 3.092945 9.431109 3.086588 8.534031 1.107658 10.821362 6.931103 5.194772 8.623777 5.178982 6.741053 3.210819 10.317052 3.193014 8.816112 1.780631 1.780633 0.000000 6.868350 7.295382 4.885375 6.351050 8.432441 4.345928 7.361487 4.354447 9.533436 2.175540 9.463855 3.082717 8.524725 3.093069 10.847036 1.107656 7.118213 8.634399 5.172067 6.689199 5.186400 10.363372 3.191903 8.796596 3.208047 10.800039 11.366089 11.581027 0.000000 7.572678 7.010301 4.916755 6.380875 8.197172 4.618612 6.750995 4.114876 8.845812 2.181408 9.024931 3.433201 7.737524 2.724488 10.025440 1.104266 7.406951 8.606517 5.561723 5.992031 4.811692 9.975520 3.757570 7.818268 2.519176 9.817126 10.600689 10.778281 1.780827 0.000000 7.093029 7.263763 4.914688 6.387171 8.562792 4.118117 7.078011 4.612051 9.405138 2.181027 9.528964 2.727325 8.223080 3.429821 10.682363 1.104371 7.213969 8.928400 4.811338 6.210261 5.558198 10.525333 2.521856 8.336406 3.755501 10.568382 11.350373 11.307067 1.780395 1.788396 0.000000 2.427859 2.672705 3.541937 2.169219 2.751176 4.196272 3.917039 4.635507 4.927549 6.350132 3.996263 5.587884 4.869425 5.923680 6.317612 7.848881 1.091197 2.395193 3.900057 4.409655 4.696570 4.526832 6.263821 5.854287 6.790356 7.097785 6.681813 6.525190 8.203771 8.447817 8.278117 0.000000 C16H15Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.62419999999992 AuxInfo=1/0/N:15,16,11,13,12,14,5,7,6,8,17,9,10,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s9;s10;s1s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5776928 0.2467860 0.1830511 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= 9316 NPrTT= 46761 LenC2= 8241 LenP2D= 26740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.50D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1077.52035280134 -1077.60535430851 -0.085001507169 -1077.76521469587 -0.159860387360 -1077.45627322565 0.308941470222 -1077.77917403485 -0.322900809198 -1077.81531057887 -0.036136544028 -1077.81590646767 -0.000595888800 -1077.81595312040 -0.000046652729 -1077.81596240364 -0.000009283241 -1077.81597308208 -0.000010678434 -1077.81597244516 0.000000636915 -1077.81597346921 -0.000001024051 -1077.81597355334 -0.000000084130 -1077.81597358230 -0.000000028952 -1077.81597358539 -0.000000003097 -1077.81597358547 -0.000000000080 -1077.81597358551 -0.000000000037 -1077.81597359 17 1.073174875587e+03 -4.859296688047e+03 1.541952257814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811831. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 4.83D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 9.85D+01 2.31D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 7.02D-01 1.58D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 5.42D-04 2.03D-03. 65 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 5.38D-08 1.89D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 4.52D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.14D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.017 4.120 196.662 -13.933 1.625 113.517 427.502 16.085 404.048 -45.694 3.222 214.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.400S 2018-03-19T21:53:46.000+01:00 -100.69856 -9.94933 -9.92906 -9.92158 -9.92009 -9.91736 -9.91692 -9.90893 -9.90742 -9.90669 -9.90617 -9.90457 -9.90406 -9.90245 -9.90193 -9.89591 -9.89315 -9.17746 -7.00297 -6.98997 -6.98898 -0.79855 -0.77894 -0.77384 -0.73198 -0.70025 -0.67783 -0.67274 -0.67001 -0.62114 -0.61258 -0.55659 -0.54709 -0.53783 -0.52772 -0.49746 -0.46413 -0.44050 -0.41843 -0.41704 -0.40710 -0.40190 -0.39236 -0.37681 -0.37476 -0.37435 -0.37253 -0.37036 -0.34721 -0.34438 -0.33980 -0.32254 -0.31637 -0.31358 -0.30297 -0.30207 -0.29557 -0.29395 -0.26013 -0.24769 -0.23009 -0.22354 -0.22008 -0.19072 -0.06887 -0.04551 -0.04120 -0.03211 0.00015 0.01266 0.08556 0.08925 0.09432 0.09760 0.10179 0.10422 0.12394 0.13540 0.13862 0.14785 0.15130 0.15372 0.15669 0.15997 0.16213 0.16862 0.17380 0.17584 0.17884 0.19495 0.20153 0.20465 0.21560 0.21932 0.23183 0.24527 0.24799 0.25370 0.25934 0.26161 0.28016 0.29425 0.29694 0.30743 0.31732 0.31919 0.32284 0.33110 0.34026 0.34772 0.35421 0.35578 0.36014 0.36129 0.36546 0.38125 0.38716 0.39155 0.39484 0.39948 0.40504 0.40616 0.41050 0.41991 0.42239 0.42790 0.43738 0.44624 0.45288 0.47015 0.47940 0.48818 0.50594 0.51639 0.52420 0.53141 0.53660 0.55082 0.57070 0.58700 0.61130 0.62671 0.63897 0.64851 0.65188 0.66994 0.67799 0.70686 0.72368 0.73513 0.75451 0.75898 0.77088 0.79505 0.82113 0.84635 0.88762 0.89120 0.89693 0.91617 0.92000 0.96085 0.96810 0.98454 0.99048 1.00515 1.02228 1.03499 1.05041 1.05421 1.07855 1.08082 1.08619 1.09017 1.13012 1.16211 1.18248 1.19372 1.21180 1.23753 1.25165 1.27343 1.30651 1.36960 1.38470 1.48133 1.48893 5.88992 5.91308 5.93745 8.77853 22.28036 22.41658 22.49932 22.57080 22.57318 22.58001 22.58048 22.62378 22.64268 22.65619 22.67280 22.70266 22.71038 22.72071 22.78347 22.78906 217.67438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043899 0.283290 0.297548 0.431704 -0.420067 -0.390835 -0.382262 -0.383161 0.433333 0.433134 -0.387856 -0.391075 -0.383669 -0.391482 -0.807285 -0.807894 -0.680893 0.249384 0.255199 0.255956 0.253220 0.230403 0.229946 0.231343 0.230451 0.226049 0.225566 0.237459 0.237972 0.224764 0.225311 0.278346 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 Cl C C C C C C C C C C C C C C C C -0.043899 0.283290 0.297548 0.431704 -0.170683 -0.135636 -0.126306 -0.129941 0.433333 0.433134 -0.157452 -0.161129 -0.152326 -0.161031 -0.118211 -0.119847 -0.402548 0.00000 -5.30050172e-01 -9.12180552e-01 -5.32204393e-02 2.60016973e+02 4.12023391e+00 1.96662054e+02 -1.39331426e+01 1.62496337e+00 1.13517203e+02 -7.4278 -0.0022 -0.0015 -0.0011 3.1820 6.1444 22.4001 23.0335 38.5888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1517 22.8551 38.5091 51.0741 62.3767 65.1959 114.5278 144.0786 165.0763 219.5530 250.7201 268.3205 294.5054 330.8654 349.2861 363.3683 406.8762 412.6147 458.9233 477.3088 519.0652 569.9955 617.2019 634.2735 649.7977 652.1970 719.3258 731.6603 747.7576 775.2491 786.5176 804.5900 833.6205 839.3238 851.0297 855.5407 919.0187 959.7208 963.8739 977.1390 980.1584 987.5744 988.5706 1012.7095 1014.9734 1046.5035 1047.2636 1126.3840 1128.4022 1156.7043 1196.5583 1200.3970 1224.7083 1226.9221 1238.3136 1304.1683 1310.6369 1326.9028 1358.6741 1363.0593 1396.4471 1399.0500 1406.2929 1407.8772 1469.6285 1470.2334 1472.5249 1473.8329 1500.9942 1507.0146 1565.6626 1570.7161 1594.9605 1620.2124 1622.1705 2974.5788 2974.6991 3055.7124 3055.8094 3084.9309 3085.3064 3117.9408 3120.2974 3121.6217 3122.7231 3143.3609 3148.6707 3151.8231 3163.0264 3193.7982 1.0314 1.0351 3.5628 4.1924 5.3363 3.8452 6.5204 4.3418 4.7811 3.8521 6.9196 4.4973 4.0551 4.8740 2.8205 3.0589 2.8753 2.9071 4.2174 3.1094 3.8356 4.1098 4.3899 6.4975 5.0685 4.8131 3.8226 2.8437 3.7911 1.4521 4.2123 4.5811 1.6285 1.6153 1.2495 1.2443 4.4930 1.3331 1.3655 1.3762 1.3705 1.4082 1.4028 3.0397 2.7678 1.5677 1.5598 1.3235 1.3283 3.2427 1.1092 1.1235 3.0275 2.8650 1.6210 1.4074 1.2977 1.9217 4.7534 5.0405 1.2229 1.2237 3.3418 3.2397 1.0948 1.0969 1.0559 1.0547 2.5858 2.7456 6.0239 5.8289 8.7216 6.3835 6.3480 1.0387 1.0387 1.0949 1.0947 1.0998 1.0998 1.0877 1.0882 1.0882 1.0890 1.0957 1.0957 1.0962 1.0952 1.0939 0.0003 0.0003 0.0031 0.0064 0.0122 0.0096 0.0504 0.0531 0.0768 0.1094 0.2563 0.1908 0.2072 0.3144 0.2027 0.2380 0.2805 0.2916 0.5233 0.4174 0.6089 0.7867 0.9853 1.5401 1.2609 1.2062 1.1654 0.8969 1.2489 0.5142 1.5353 1.7473 0.6668 0.6704 0.5332 0.5366 2.2358 0.7235 0.7474 0.7742 0.7758 0.8092 0.8077 1.8368 1.6799 1.0116 1.0079 0.9894 0.9965 2.5563 0.9357 0.9539 2.6755 2.5410 1.4645 1.4104 1.3134 1.9935 5.1699 5.5177 1.4051 1.4112 3.8939 3.7835 1.3931 1.3970 1.3489 1.3498 3.4324 3.6739 8.7001 8.4729 13.0722 9.8731 9.8420 5.4151 5.4152 6.0233 6.0226 6.1669 6.1684 6.2302 6.2424 6.2477 6.2567 6.3785 6.4002 6.4163 6.4560 6.5741 0.5398 0.6552 0.0703 0.4207 0.4281 0.0304 0.3798 0.4979 1.6621 0.6602 1.3414 0.2061 0.4951 4.7973 0.2421 0.1248 0.3370 0.1360 2.0824 20.5164 14.1535 12.4857 5.5284 0.0164 2.8765 1.1344 21.1535 2.9395 53.8134 63.8790 4.5716 9.0808 50.0734 14.3037 0.2587 0.1104 11.8420 1.2406 2.3432 0.6258 0.1682 0.5206 0.8816 2.0375 6.4082 23.2978 17.8995 9.1767 7.9343 2.9532 9.7212 1.3263 1.9641 0.4396 7.7039 1.8853 2.8459 6.8824 3.3009 1.2942 10.1569 9.2009 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