Gaussian 09 GINC-KIMIK2019 CBGUSER 000167449 EM64L-G09RevD.01 9-Sep-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 283.6659999999998 0 1 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13339.inp" -scrdir="/scratch/" chk=000167449.chk nprocshared=4 mem=7GB #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 000167449 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 32 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 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 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 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 15 16 17 17 18 18 19 12 16 19 14 30 14 15 7 11 14 20 8 9 12 21 13 22 12 13 15 23 24 25 26 16 17 18 27 19 28 29 1.7271 1.6816 1.7122 1.3594 0.9809 1.2241 1.2382 1.4913 1.5423 1.5328 1.0987 1.395 1.395 1.395 1.0876 1.3947 1.0867 1.395 1.3948 1.458 1.0956 1.0958 1.0954 1.0872 1.4923 1.3377 1.4248 1.0821 1.3776 1.0823 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 14 7 7 7 11 11 14 6 6 8 7 7 12 7 7 13 12 12 13 6 6 6 23 23 24 1 1 8 9 9 10 3 3 4 5 5 10 2 2 15 16 16 18 17 17 19 2 2 18 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 30 11 14 20 14 20 20 8 9 9 12 21 21 13 22 22 13 15 15 23 24 25 24 25 25 8 10 10 10 26 26 4 6 6 10 16 16 15 17 17 18 27 27 19 28 28 18 29 29 89.8645 111.8481 113.93 112.7854 108.6746 108.1946 107.4726 105.3059 120.026 119.9739 120.0001 119.9917 120.2176 119.7906 120.0071 120.9571 119.0358 120.0107 121.9201 118.0692 110.6859 111.6548 111.2819 107.9895 107.6405 107.4111 118.5642 121.4423 119.9934 119.9969 119.2504 120.7527 122.5289 113.1039 124.3655 120.1316 117.5751 122.2933 117.1704 116.1554 126.6742 109.8764 126.1989 123.9247 112.0608 124.5881 123.3511 112.0429 120.3438 127.6133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 30 30 11 11 14 14 20 20 7 7 7 14 14 14 20 20 20 7 7 11 11 20 20 6 6 9 9 6 6 8 8 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 13 13 5 5 10 10 2 2 15 15 16 16 27 27 17 17 28 28 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 19 19 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 17 18 29 4 6 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 12 21 12 21 13 22 13 22 1 10 1 10 10 26 10 26 1 8 1 8 9 26 9 26 5 16 5 16 2 17 2 17 18 27 18 27 19 28 19 28 2 29 2 29 179.9878 -0.0135 0.0085 -179.9946 0.1209 179.6757 -61.2185 118.773 62.6254 -117.3831 178.9977 -1.0108 -51.3516 68.987 -171.0023 -177.6404 -57.3018 62.7089 69.1083 -170.5531 -50.5424 179.4011 -1.0536 -53.6449 125.9003 61.0399 -119.4148 179.9924 0.0695 0.0009 -179.922 -179.995 0.0018 -0.0035 179.9934 -179.9688 -0.0028 -0.0455 179.9205 0.008 179.9809 -179.9889 -0.016 179.9722 0.0073 -0.0203 -179.9852 -0.0099 -179.9824 179.9829 0.0104 89.9985 -89.9905 -89.9942 90.0169 0.0183 -179.9803 -179.9925 0.0089 0.0143 -179.9648 -179.9871 0.0338 -0.0072 179.9999 179.9725 -0.0205 -0.0024 -179.9989 179.9907 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 180 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= 10440 NPrTT= 52433 LenC2= 8878 LenP2D= 28195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00244 0.00285 0.00744 0.01346 0.01654 0.01879 0.01934 0.01997 0.02128 0.02138 0.02155 0.02160 0.02163 0.02172 0.02179 0.02190 0.02371 0.02741 0.03124 0.03775 0.04053 0.04726 0.04763 0.05258 0.05482 0.05550 0.06184 0.14001 0.14820 0.15704 0.15986 0.16000 0.16003 0.16008 0.16017 0.16100 0.16153 0.16268 0.17197 0.18195 0.22255 0.22448 0.23500 0.24042 0.24348 0.24775 0.24915 0.25024 0.25066 0.25262 0.25765 0.27375 0.27670 0.29617 0.32270 0.32540 0.33621 0.33843 0.34023 0.34171 0.34213 0.34351 0.34631 0.35150 0.35191 0.35250 0.35731 0.35794 0.35905 0.38174 0.41676 0.42461 0.43782 0.46140 0.46392 0.47168 0.47841 0.49496 0.51033 0.51227 0.55007 0.85989 0.92263 RFO step: Lambda=-9.97782302D-08. 1 2 0.00124684 0.00000073 0.00000064 0.00000048 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 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 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 3.45665 3.42835 3.36943 2.64534 1.88334 2.36352 2.40334 2.90116 2.93477 2.88676 2.08402 2.67795 2.67652 2.65815 2.06861 2.66127 2.07032 2.67388 2.68363 2.86427 2.08494 2.08418 2.08724 2.06892 2.77023 2.64208 2.70856 2.06414 2.63046 2.06397 2.05839 1.56611 1.90953 1.94566 1.91929 1.89195 1.91611 1.91523 1.87407 2.10582 2.09972 2.07659 2.08870 2.10044 2.09405 2.10192 2.09156 2.08969 2.04408 2.19594 2.04175 1.91840 1.93111 1.93484 1.89619 1.89482 1.88750 2.03972 2.10631 2.13563 2.11892 2.10317 2.06109 2.13225 1.94462 2.20630 2.08333 2.12619 2.07125 2.07292 1.93631 2.27284 1.98539 2.13787 2.15992 1.97016 2.16188 2.15114 1.96677 2.07754 2.23887 3.10383 0.00802 -0.00816 3.13286 0.01920 -3.11576 -1.16566 1.92635 0.96370 -2.22748 3.00770 -0.18349 -0.98287 1.11136 -3.07777 -3.11407 -1.01984 1.07422 1.11330 -3.07566 -0.98161 1.80717 -1.32744 -2.32919 0.81938 -0.24794 2.90063 3.10901 -0.03496 0.01636 -3.12761 -3.09770 0.03831 -0.00488 3.13113 -3.08463 -0.00193 0.05933 -3.14115 -0.02154 3.11569 3.12563 -0.02033 3.05716 -0.02335 -0.02535 -3.10586 0.03495 -3.10238 3.12278 -0.01455 2.14317 -1.07148 -0.93941 2.12913 -0.15003 2.93555 3.06650 -0.13111 -0.00616 3.13251 -3.09518 0.04348 0.00000 -3.14003 -3.13862 0.00454 0.00634 -3.13462 -3.13681 0.00542 0.00001 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00016 0.00018 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00022 0.00013 -0.00030 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00007 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00008 -0.00006 0.00002 -0.00010 -0.00004 0.00006 -0.00002 0.00009 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00006 -0.00005 -0.00007 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00006 0.00006 0.00017 -0.00032 -0.00011 0.00020 -0.00017 -0.00008 0.00017 -0.00030 -0.00004 -0.00011 0.00014 -0.00030 -0.00028 -0.00026 -0.00038 -0.00036 -0.00034 -0.00016 -0.00014 -0.00012 0.00095 0.00056 0.00091 0.00052 0.00068 0.00029 0.00018 0.00007 -0.00007 -0.00018 -0.00017 -0.00023 0.00009 0.00002 0.00014 0.00001 0.00025 0.00012 -0.00004 -0.00004 0.00002 0.00003 -0.00011 0.00003 -0.00021 -0.00007 -0.00001 -0.00002 0.00008 0.00008 0.00037 -0.00021 0.00027 -0.00031 -0.00036 -0.00049 0.00024 0.00011 0.00001 -0.00018 0.00014 -0.00005 -0.00025 -0.00001 -0.00006 0.00018 0.00039 0.00015 0.00014 -0.00009 0.00005 0.00021 0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00010 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00008 -0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00008 -0.00006 -0.00005 -0.00005 -0.00001 -0.00010 0.00007 -0.00016 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00012 0.00028 -0.00019 -0.00003 0.00005 -0.00015 0.00002 -0.00011 0.00017 -0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00011 0.00002 -0.00011 0.00010 0.00012 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00007 -0.00008 -0.00005 0.00009 -0.00005 -0.00012 0.00004 0.00008 0.00004 -0.00007 0.00004 0.00002 -0.00012 0.00010 0.00010 -0.00006 -0.00004 -0.00003 -0.00006 0.00008 -0.00022 -0.00040 0.00001 0.00013 0.00001 -0.00001 0.00147 0.00169 0.00159 0.00181 0.00150 0.00172 -0.00005 0.00002 -0.00005 -0.00003 0.00004 -0.00003 0.00000 0.00007 0.00000 -0.00102 -0.00104 -0.00076 -0.00077 -0.00090 -0.00091 0.00022 0.00014 -0.00001 -0.00009 -0.00021 -0.00024 0.00001 -0.00002 0.00002 0.00002 0.00011 0.00010 -0.00003 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00006 -0.00006 0.00004 0.00001 0.00006 0.00003 0.00074 0.00077 0.00071 0.00074 -0.00043 -0.00021 -0.00045 -0.00023 0.00069 0.00017 0.00049 -0.00004 -0.00070 -0.00040 -0.00017 0.00014 0.00037 0.00025 0.00007 -0.00005 0.00001 0.00020 0.00001 0.00012 0.00002 -0.00004 0.00000 -0.00027 0.00015 0.00000 -0.00001 0.00002 -0.00001 -0.00009 -0.00002 -0.00006 -0.00003 -0.00001 0.00000 0.00009 -0.00006 -0.00006 -0.00005 -0.00001 -0.00008 0.00008 -0.00015 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00015 0.00029 0.00003 0.00010 -0.00025 -0.00020 0.00001 -0.00008 0.00015 -0.00005 0.00006 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00011 -0.00007 -0.00009 -0.00008 -0.00016 0.00016 0.00010 0.00009 -0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00010 -0.00006 0.00015 -0.00010 -0.00019 0.00005 0.00010 0.00004 -0.00009 0.00005 0.00002 -0.00009 0.00006 0.00010 -0.00007 -0.00003 -0.00004 0.00001 0.00002 -0.00016 -0.00023 -0.00030 0.00002 0.00020 -0.00018 0.00139 0.00187 0.00130 0.00177 0.00139 0.00186 -0.00034 -0.00026 -0.00031 -0.00041 -0.00032 -0.00037 -0.00016 -0.00007 -0.00012 -0.00007 -0.00048 0.00015 -0.00025 -0.00022 -0.00062 0.00040 0.00021 -0.00008 -0.00027 -0.00037 -0.00047 0.00010 0.00000 0.00017 0.00003 0.00036 0.00022 -0.00007 -0.00004 0.00003 0.00006 -0.00014 0.00000 -0.00027 -0.00013 0.00002 -0.00001 0.00014 0.00011 0.00111 0.00056 0.00098 0.00043 -0.00078 -0.00070 -0.00021 -0.00013 0.00070 -0.00001 0.00063 -0.00009 -0.00095 -0.00041 -0.00023 0.00032 0.00076 0.00040 0.00021 -0.00014 3.45666 3.42855 3.36944 2.64546 1.88337 2.36349 2.40334 2.90089 2.93492 2.88676 2.08401 2.67797 2.67650 2.65806 2.06858 2.66122 2.07030 2.67388 2.68363 2.86437 2.08488 2.08412 2.08719 2.06891 2.77015 2.64216 2.70840 2.06411 2.63044 2.06396 2.05837 1.56611 1.90938 1.94595 1.91932 1.89205 1.91586 1.91503 1.87408 2.10575 2.09987 2.07654 2.08876 2.10039 2.09403 2.10192 2.09155 2.08970 2.04405 2.19605 2.04168 1.91831 1.93103 1.93469 1.89634 1.89492 1.88759 2.03971 2.10632 2.13562 2.11897 2.10323 2.06099 2.13220 1.94477 2.20620 2.08315 2.12625 2.07135 2.07296 1.93622 2.27289 1.98541 2.13778 2.15999 1.97026 2.16181 2.15111 1.96673 2.07756 2.23890 3.10367 0.00779 -0.00847 3.13288 0.01940 -3.11594 -1.16427 1.92821 0.96500 -2.22570 3.00908 -0.18162 -0.98321 1.11110 -3.07808 -3.11447 -1.02017 1.07384 1.11314 -3.07574 -0.98173 1.80710 -1.32792 -2.32904 0.81913 -0.24816 2.90001 3.10941 -0.03475 0.01628 -3.12788 -3.09808 0.03784 -0.00478 3.13113 -3.08447 -0.00189 0.05968 -3.14093 -0.02161 3.11565 3.12566 -0.02027 3.05702 -0.02335 -0.02562 -3.10599 0.03497 -3.10239 3.12292 -0.01443 2.14428 -1.07092 -0.93843 2.12956 -0.15081 2.93485 3.06629 -0.13124 -0.00545 3.13249 -3.09456 0.04339 -0.00095 -3.14044 -3.13884 0.00486 0.00710 -3.13422 -3.13659 0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.005330 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264626e-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 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 15 16 17 17 18 18 19 12 16 19 14 30 14 15 7 11 14 20 8 9 12 21 13 22 12 13 15 23 24 25 26 16 17 18 27 19 28 29 1.8292 1.8142 1.783 1.3999 0.9966 1.2507 1.2718 1.5352 1.553 1.5276 1.1028 1.4171 1.4164 1.4066 1.0947 1.4083 1.0956 1.415 1.4201 1.5157 1.1033 1.1029 1.1045 1.0948 1.4659 1.3981 1.4333 1.0923 1.392 1.0922 1.0893 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 16 14 7 7 7 11 11 14 6 6 8 7 7 12 7 7 13 12 12 13 6 6 6 23 23 24 1 1 8 9 9 10 3 3 4 5 5 10 2 2 15 16 16 18 17 17 19 2 2 18 2 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 30 11 14 20 14 20 20 8 9 9 12 21 21 13 22 22 13 15 15 23 24 25 24 25 25 8 10 10 10 26 26 4 6 6 10 16 16 15 17 17 18 27 27 19 28 28 18 29 29 89.7313 109.4079 111.478 109.9673 108.4005 109.7849 109.7347 107.3763 120.6547 120.3054 118.9801 119.6737 120.3461 119.98 120.4313 119.8374 119.7305 117.1174 125.818 116.9836 109.9162 110.6447 110.8584 108.6434 108.5653 108.1458 116.8676 120.6826 122.3628 121.4052 120.5029 118.0915 122.169 111.4183 126.4114 119.3663 121.8219 118.6741 118.7693 110.9421 130.2242 113.7545 122.4907 123.7546 112.8821 123.8665 123.2514 112.6874 119.0346 128.278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 19 19 16 16 30 30 11 11 14 14 20 20 7 7 7 14 14 14 20 20 20 7 7 11 11 20 20 6 6 9 9 6 6 8 8 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 13 13 5 5 10 10 2 2 15 15 16 16 27 27 17 17 28 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 16 16 19 19 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 17 18 29 4 6 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 12 21 12 21 13 22 13 22 1 10 1 10 10 26 10 26 1 8 1 8 9 26 9 26 5 16 5 16 2 17 2 17 18 27 18 27 19 28 19 28 2 29 2 177.8364 0.4596 -0.4678 179.4997 1.0998 -178.5199 -66.7873 110.3715 55.2162 -127.6251 172.3283 -10.5129 -56.3141 63.6762 -176.3432 -178.4228 -58.4326 61.548 63.7872 -176.2226 -56.2419 103.5432 -76.0568 -133.4528 46.9472 -14.2059 166.1941 178.133 -2.0032 0.9371 -179.1991 -177.4853 2.1949 -0.2793 179.4008 -176.7365 -0.1103 3.3992 -179.9747 -1.234 178.5158 179.0855 -1.1647 175.1623 -1.338 -1.4523 -177.9526 2.0024 -177.7533 178.9223 -0.8334 122.7946 -61.3912 -53.8241 121.9901 -8.5961 168.1946 175.6973 -7.512 -0.3528 179.4794 -177.3408 2.4913 0.0002 -179.9104 -179.8295 0.2599 0.3631 -179.6007 -179.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6659999999998 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882149 0.000000 6.814903 10.193056 0.000000 5.101028 8.304908 2.266278 0.000000 3.572004 2.861259 8.664359 7.173519 0.000000 5.184017 8.284989 2.415048 2.442574 6.449090 0.000000 3.992664 6.810281 3.725757 2.825013 4.984809 1.491320 0.000000 2.689414 6.267060 4.368707 3.026384 4.491606 2.500390 1.394968 0.000000 4.516538 6.215584 4.709471 3.828988 4.453443 2.499727 1.394960 2.416150 0.000000 2.728030 4.084234 6.394006 4.867977 2.339065 4.281014 2.789694 2.416132 2.415763 0.000000 5.574271 9.177016 2.833588 3.496131 7.026762 1.542293 2.543344 3.119353 3.606258 5.105224 0.000000 1.727072 4.942099 5.708629 4.125315 3.237998 3.782138 2.416121 1.395044 2.789799 1.394958 4.419181 0.000000 4.018732 4.877032 5.973210 4.745397 3.185277 3.781523 2.416032 2.789963 1.394734 1.394792 4.775172 2.416125 0.000000 5.560913 8.839034 1.359366 1.224143 7.367134 1.532768 2.518718 3.103389 3.573061 5.075632 2.490848 4.397880 4.740804 0.000000 3.075810 2.710473 7.825684 6.181415 1.238204 5.738351 4.247113 3.765576 3.733620 1.457961 6.523382 2.494441 2.446389 6.493044 0.000000 3.735490 1.681620 8.518752 6.639958 2.338978 6.656236 5.199703 4.704345 4.665051 2.584063 7.621163 3.456811 3.403522 7.166078 1.492301 0.000000 4.094220 2.569164 8.134972 6.114994 3.593890 6.555464 5.209165 4.781002 4.750840 3.074342 7.695063 3.743612 3.705305 6.804126 2.530042 1.337730 0.000000 5.217520 2.569018 9.371139 7.283617 4.579619 7.920051 6.608916 6.163360 6.125620 4.470850 9.092249 5.112773 5.067483 8.064398 3.714593 2.261771 1.424795 0.000000 5.631981 1.712240 10.456303 8.412221 4.371976 8.821088 7.423277 6.914104 6.865773 4.957225 9.889232 5.704120 5.645754 9.121510 3.847820 2.397080 2.324231 1.377552 0.000000 6.070684 8.677587 2.637229 3.084656 6.867289 1.098715 2.116720 3.393143 2.545644 4.747945 2.145557 4.532754 3.938432 2.108471 6.169764 7.064099 6.944232 8.283827 9.192580 0.000000 2.820018 7.035505 4.107126 2.861588 5.317396 2.711458 2.157781 1.087620 3.403265 3.400386 2.978334 2.153306 3.877577 2.977587 4.644544 5.517042 5.533389 6.854317 7.629010 3.768157 0.000000 5.603167 6.943276 4.743598 4.250313 5.251174 2.722904 2.164765 3.407249 1.086652 3.393937 3.846962 3.876341 2.144131 3.813146 4.589841 5.447948 5.478499 6.784777 7.540750 2.301636 4.310146 0.000000 5.648060 9.028864 3.867445 4.412395 6.654812 2.184678 2.754231 3.351300 3.541657 4.978932 1.095610 4.453596 4.598412 3.457080 6.323911 7.559309 7.810538 9.231980 9.905381 2.546917 3.405679 3.743994 0.000000 5.111395 9.174091 3.121086 3.487652 7.059054 2.197002 2.900056 2.969856 4.162513 5.202043 1.095822 4.259919 5.162538 2.727126 6.570058 7.646640 7.727835 9.103937 9.883821 3.069885 2.469638 4.621280 1.772788 0.000000 6.628186 10.220555 2.554975 3.915332 8.091342 2.192050 3.482038 4.157993 4.447383 6.144920 1.095441 5.487121 5.709336 2.765560 7.575655 8.644601 8.655670 10.038115 10.885171 2.435669 3.945321 4.485808 1.768548 1.766126 0.000000 4.890383 4.700508 6.800738 5.646876 3.246115 4.645345 3.396136 3.877053 2.146858 2.162888 5.659721 3.406335 1.087157 5.623057 2.660134 3.432075 3.803460 5.020406 5.478808 4.603152 4.964672 2.453362 5.399015 6.144606 6.532133 0.000000 3.964849 3.614561 7.161264 5.116661 4.092732 5.737763 4.494014 4.157851 4.144180 2.887184 6.964692 3.369942 3.353281 5.852011 2.886316 2.161096 1.082113 2.218550 3.348376 6.123839 4.883969 4.856435 7.193332 7.020370 7.873126 3.627489 0.000000 5.927138 3.611817 9.565771 7.435986 5.627818 8.343241 7.135428 6.736386 6.703437 5.280935 9.594556 5.819272 5.781318 8.310858 4.695257 3.292225 2.225387 1.082344 2.169910 8.682772 7.364759 7.302679 9.833980 9.606801 10.486854 5.751860 2.643152 0.000000 6.587409 2.443384 11.494453 9.423977 5.271442 9.895248 8.502779 7.982180 7.930262 6.026529 10.968662 6.761902 6.700842 10.166030 4.868519 3.452154 3.369776 2.209888 1.080914 10.257096 8.673567 8.577898 10.982796 10.951809 11.964083 6.476455 4.352379 2.632739 0.000000 7.229830 10.634523 0.980897 2.385762 9.295389 3.285311 4.462723 4.959628 5.453561 6.994902 3.736270 6.253496 6.651810 1.949994 8.389218 8.959143 8.455647 9.614478 10.764994 3.537829 4.603551 5.521770 4.799155 3.856010 3.446127 7.483677 7.440666 9.710652 11.775293 0.000000 0.7024348 0.1498836 0.1453780 -10.04600 -9.99663 -9.96997 -9.93819 -9.93382 -9.93140 -9.92912 -9.92891 -9.92237 -9.91914 -9.91819 -9.91681 -9.91665 -9.90152 -9.19373 -7.73258 -7.01914 -7.00565 -7.00495 -5.75380 -5.74843 -5.74440 -1.04801 -0.97518 -0.96015 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97467 1.00917 1.09083 0.92286 1.80048 1.80231 1.78595 0.22693 0.22729 0.22811 0.90077 0.91839 0.71596 0.87156 0.94786 0.58918 0.74104 1.22735 0.97762 1.00665 1.10236 0.81450 1.79458 1.79843 1.80528 0.21059 0.20931 0.20909 0.66135 0.72098 0.79692 0.29808 0.40454 0.77959 1.13227 0.85946 0.94986 0.86992 1.08740 1.14348 1.24956 0.28504 0.34080 0.47979 1.13249 0.85919 0.97534 0.83973 1.21533 1.15236 1.03054 0.36178 0.30492 0.33168 1.13251 0.85915 0.97726 0.85877 1.31045 1.11888 0.95115 0.39746 0.22937 0.34125 1.17422 0.81397 0.72336 0.65002 0.89323 0.84917 0.92981 0.05627 0.06674 0.21271 1.17433 0.81394 0.75745 0.36106 0.90504 0.77998 0.93051 -0.17699 0.19229 -0.34761 1.17431 0.81388 0.75010 0.52706 0.91357 0.78060 0.94923 0.05747 0.20407 0.15959 1.17434 0.81399 0.75142 0.54373 0.92516 0.77591 0.93799 0.13706 0.24329 0.18322 1.17422 0.81380 0.75784 0.33082 0.91994 0.81781 0.92306 -0.13491 0.19982 -0.29208 1.17422 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-10.4006 -1.3830 -0.1776 108.2799 60.5900 58.3471 54.9968 92.7453 1.8073 47.9160 -1.5435 18.1997 -2.0834 -6789.4602 -1111.6506 -860.5376 66.4514 -119.3089 -27.3043 -27.5509 -9.3611 -46.8764 -1312.6254 -1469.5964 -352.1279 -42.0909 -10.6859 24.2230 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 0 283.6659999999998 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765169 0.000000 6.607302 9.631411 0.000000 5.303368 9.241998 2.321260 0.000000 4.187586 3.058845 8.168219 7.905103 0.000000 5.320833 8.571345 2.419708 2.483165 6.573988 0.000000 4.099216 7.045395 3.351165 3.194248 5.082835 1.535225 0.000000 2.765888 6.369177 4.110258 3.190872 4.760491 2.565857 1.417111 0.000000 4.626158 6.535541 4.133686 4.515224 4.337652 2.560747 1.416351 2.441144 0.000000 2.826560 4.232924 5.851235 5.532334 2.409451 4.400610 2.865811 2.472139 2.466630 0.000000 5.684248 9.334162 3.609690 2.992701 7.128022 1.553013 2.552392 3.189721 3.571880 5.155081 0.000000 1.829182 4.993353 5.301223 4.493102 3.567656 3.853899 2.441408 1.406632 2.799832 1.414957 4.468037 0.000000 4.124206 5.207177 5.330582 5.512840 2.987196 3.857750 2.451509 2.816374 1.408286 1.420114 4.747938 2.418814 0.000000 5.572811 9.070190 1.399854 1.250723 7.496980 1.527610 2.508431 3.045602 3.658148 5.148280 2.520220 4.375407 4.827288 0.000000 3.253799 2.828479 7.292637 6.967981 1.271793 5.912337 4.378473 3.895316 3.819787 1.515709 6.616564 2.609530 2.503479 6.638395 0.000000 3.408659 1.814203 7.825861 7.458997 2.394274 6.797146 5.283849 4.623915 4.865752 2.564890 7.628185 3.292815 3.630393 7.258770 1.465943 0.000000 3.448664 2.656935 7.385760 7.027676 3.715339 6.760538 5.348073 4.616274 5.134928 3.111116 7.740740 3.460561 4.133440 6.928682 2.598250 1.398128 0.000000 4.500947 2.651677 8.567907 8.197978 4.738843 8.126657 6.749422 5.975150 6.543220 4.523552 9.124232 4.832478 5.524291 8.179078 3.800845 2.371408 1.433306 0.000000 5.136347 1.783028 9.726868 9.335929 4.581301 9.064987 7.608767 6.842588 7.262789 5.061553 9.973082 5.562334 6.075451 9.279458 3.964389 2.537750 2.354472 1.391982 0.000000 6.207980 9.013292 2.398933 3.306831 6.900608 1.102816 2.154525 3.449675 2.612255 4.862358 2.187391 4.594544 4.017614 2.134488 6.329800 7.262032 7.262374 8.627834 9.545549 0.000000 2.864034 7.066412 4.105687 2.588351 5.672387 2.778747 2.184934 1.094659 3.438699 3.455968 3.115529 2.171576 3.910907 2.866102 4.778518 5.362849 5.212839 6.474648 7.404905 3.826867 0.000000 5.721421 7.338458 4.137896 4.981787 5.039206 2.762053 2.179539 3.436296 1.095567 3.453238 3.776837 3.895366 2.171134 3.932865 4.674607 5.736801 6.019210 7.392579 8.091802 2.355365 4.349248 0.000000 5.839486 9.190875 4.468845 4.037642 6.726828 2.190085 2.770917 3.486884 3.442560 5.030256 1.103301 4.553423 4.519262 3.479342 6.404912 7.568379 7.876443 9.293025 10.014968 2.549112 3.642050 3.561520 0.000000 5.117506 9.168057 4.070037 2.760817 7.138110 2.199097 2.840488 2.955788 4.059345 5.148787 1.102902 4.215346 5.045204 2.761258 6.563818 7.490727 7.564578 8.904577 9.754312 3.104270 2.559430 4.505937 1.792109 0.000000 6.713399 10.413910 3.656796 3.240218 8.203003 2.203029 3.513028 4.213361 4.472189 6.222037 1.104520 5.535075 5.734656 2.790349 7.695874 8.691198 8.748045 10.117758 11.011570 2.515619 4.029990 4.492395 1.792545 1.787492 0.000000 4.985935 5.109592 6.112740 6.529404 2.784846 4.737479 3.445910 3.910923 2.178789 2.163239 5.622917 3.407269 1.094827 5.757839 2.651508 3.775415 4.446456 5.731518 6.111961 4.706677 5.005325 2.507402 5.278027 6.016081 6.561611 0.000000 3.201648 3.711605 6.369663 6.039155 4.180491 5.923977 4.604813 3.896381 4.554725 2.886099 6.984987 2.969608 3.800145 5.953299 2.938553 2.188275 1.092295 2.233220 3.385670 6.444077 4.441301 5.446497 7.236195 6.822635 7.944405 4.302782 0.000000 5.068618 3.704100 8.685974 8.330763 5.784886 8.525605 7.248384 6.463394 7.151996 5.315876 9.586835 5.462431 6.266954 8.388161 4.780741 3.401158 2.234283 1.092206 2.190380 9.035472 6.853411 7.982699 9.864445 9.344608 10.529395 6.534535 2.648870 0.000000 6.091492 2.500175 10.750453 10.350693 5.497417 10.145801 8.695403 7.911487 8.343132 6.141851 11.053053 6.630378 7.142901 10.325975 4.994465 3.599759 3.408652 2.236654 1.089254 10.625271 8.439607 9.155657 11.096749 10.814046 12.090902 7.128938 4.397514 2.666264 0.000000 6.960650 10.070745 0.996623 2.399946 8.847146 3.289005 4.140679 4.678043 4.991362 6.486049 4.361279 5.835437 6.098927 1.969778 7.887714 8.276552 7.686793 8.770743 10.003371 3.384817 4.515438 5.069274 5.306171 4.661002 4.333142 6.903649 6.625521 8.768450 10.990977 0.000000 0.6691321 0.1478714 0.1418024 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= 217 217 217 217 217 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 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= 10440 NPrTT= 52433 LenC2= 8842 LenP2D= 27977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.90D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1622.20990428010 -1622.15792000535 0.051984274749 -1622.55259005235 -0.394670047004 -1622.32384366260 0.228746389755 -1622.65754630455 -0.333702641955 -1622.70158098105 -0.044034676502 -1622.70379758329 -0.002216602235 -1622.70422690654 -0.000429323251 -1622.70428341747 -0.000056510932 -1622.70428998753 -0.000006570058 -1622.70432041339 -0.000030425862 -1622.70432046906 -0.000000055672 -1622.70432065865 -0.000000189588 -1622.70432086344 -0.000000204788 -1622.70432090127 -0.000000037828 -1622.70432090411 -0.000000002843 -1622.70432090440 -0.000000000292 -1622.70432090443 -0.000000000025 -1622.70432090441 0.000000000015 -1622.70432090 19 1.618294530531e+03 -7.016550078738e+03 2.179419296071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22459654e+00 1.20781624e+00 7.46373512e-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 16 8 8 8 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 -0.019362009 -0.001572637 -0.037615652 -0.053437718 -0.044443716 -0.003721268 0.026575059 -0.010505717 0.010572349 -0.022852939 0.031612164 -0.018864895 -0.012996880 -0.048738915 -0.000327765 0.022544105 0.004552055 0.002719098 0.006712925 0.002904118 -0.000070973 0.000636669 -0.001535892 -0.008658970 -0.001352714 -0.001345686 0.008993592 0.002802003 0.011739267 0.002346018 0.003562392 -0.006765931 0.000053880 0.021007442 0.001997984 0.023345366 0.003109377 0.000058178 0.009257022 -0.012259308 -0.023766156 0.009880655 -0.030910178 0.027175349 -0.005218516 0.076638768 -0.058124693 0.002678914 0.002318799 0.053903971 0.001822842 0.002184893 0.018943130 0.000554789 -0.019472077 0.027442614 0.000152742 0.002253140 -0.001014256 0.005986490 0.001613658 0.001241420 -0.004021406 0.004351287 0.000718281 0.004795294 -0.003051507 -0.004469169 0.001615440 -0.001844302 -0.000471983 -0.005576424 0.004123141 0.002401234 0.001206381 -0.005302456 -0.000683139 0.002615814 0.006378531 -0.000153639 0.000111245 -0.000387900 0.006651262 0.000099788 -0.004689160 0.001762942 -0.000188434 0.001106958 0.010487560 -0.004543418 0.076638768 0.018472642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1622.73922347414 -1622.73925017622 -0.000026702086 -1622.73924844435 0.000001731877 -1622.73925052526 -0.000002080913 -1622.73925055221 -0.000000026949 -1622.73925057610 -0.000000023897 -1622.73925057925 -0.000000003143 -1622.73925057941 -0.000000000161 -1622.73925057945 -0.000000000043 -1622.73925057944 0.000000000006 -1622.73925058 10 1.616744630872e+03 -6.958482932059e+03 2.151234646865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -100.710621 -88.132949 -18.826446 -18.782046 -18.761840 -10.052147 -10.005624 -9.983816 -9.950944 -9.950073 -9.946487 -9.946387 -9.943589 -9.934423 -9.932023 -9.929698 -9.929686 -9.927881 -9.906540 -9.189629 -7.734080 -7.015466 -7.001762 -7.001144 -5.755799 -5.750983 -5.746062 -1.031956 -0.956403 -0.951902 -0.826712 -0.821613 -0.781354 -0.750428 -0.707995 -0.690072 -0.688090 -0.678254 -0.627377 -0.604028 -0.570111 -0.565169 -0.531600 -0.521448 -0.501359 -0.484381 -0.471831 -0.455714 -0.432252 -0.422642 -0.416082 -0.412086 -0.399021 -0.395629 -0.391565 -0.382293 -0.372899 -0.368241 -0.365078 -0.357432 -0.352252 -0.345431 -0.337280 -0.327673 -0.326553 -0.322183 -0.318679 -0.298059 -0.290829 -0.276798 -0.252476 -0.244737 -0.243539 -0.234246 -0.228076 -0.213156 -0.113954 -0.075686 -0.062356 -0.054982 -0.027343 -0.022815 -0.005762 0.024601 0.026733 0.041480 0.075019 0.083981 0.096032 0.105578 0.107033 0.107943 0.118284 0.130511 0.136595 0.144620 0.149416 0.160167 0.160624 0.170148 0.183088 0.188823 0.198913 0.208063 0.216321 0.220186 0.230743 0.234713 0.251595 0.257654 0.263777 0.269725 0.276608 0.282293 0.290575 0.296558 0.307327 0.315629 0.327087 0.329775 0.332227 0.337850 0.343719 0.350190 0.358659 0.366639 0.368674 0.376538 0.381457 0.386989 0.397492 0.401390 0.411331 0.413363 0.426683 0.429768 0.434139 0.449986 0.455027 0.466452 0.473835 0.475598 0.487860 0.499934 0.506280 0.513690 0.531497 0.544465 0.565327 0.574171 0.578749 0.588772 0.604777 0.606446 0.623334 0.631369 0.637330 0.650462 0.664689 0.689402 0.702234 0.719490 0.740917 0.744321 0.773482 0.786811 0.789095 0.799515 0.823354 0.832522 0.842191 0.851891 0.865116 0.893558 0.905466 0.914841 0.926504 0.951906 0.961644 0.972339 0.978354 1.005491 1.015469 1.042568 1.068176 1.070151 1.094764 1.109931 1.126088 1.139347 1.159558 1.189238 1.202438 1.232312 1.310141 1.349243 1.382038 1.447673 1.595191 1.675421 1.689811 5.077051 5.105111 5.214768 5.892018 5.907605 5.936381 7.419023 8.849523 22.258952 22.401543 22.429724 22.476439 22.530882 22.555362 22.557525 22.595614 22.634171 22.650615 22.655266 22.705224 22.709669 22.777342 41.435584 41.524422 41.540140 191.679186 217.756695 137.016820 121.095943 29.116045 29.116982 29.117069 15.957046 15.955230 15.955265 15.953246 15.955381 15.956545 15.955048 15.953124 15.954595 15.954306 15.952958 15.956001 15.954386 15.956869 21.398175 18.392619 20.479062 20.497339 20.497739 17.454979 17.461023 17.470281 2.512281 2.597178 2.854979 1.781577 1.720135 2.121253 1.787636 1.669944 2.040704 1.848334 1.816681 1.552031 1.747316 1.587505 1.706828 1.733295 1.497495 1.539003 1.230815 1.360898 1.457546 2.045020 1.587535 1.652454 1.638270 1.355687 1.486411 1.543292 1.435483 1.403939 1.622800 1.789470 1.501108 1.535114 1.544677 1.583195 1.435223 1.607287 1.755005 1.814311 1.722291 2.399724 2.341931 1.848034 1.829662 1.683765 1.715918 1.490568 2.356627 1.861768 1.967553 1.555990 1.935089 2.430342 1.977734 2.091925 1.611569 1.653454 2.277894 1.807497 1.273082 1.264367 1.619054 1.550256 1.205155 1.287447 1.312994 1.292991 1.404496 1.531407 1.164146 1.180891 1.335905 1.212723 1.822921 1.239520 1.307417 1.401969 1.586117 1.815949 1.225247 1.495984 1.468053 1.431516 1.707639 1.532143 1.804199 1.438903 1.602275 1.897031 1.587115 1.732807 1.587528 1.884256 1.747722 1.649383 1.929349 1.757803 1.957224 1.709746 1.675793 1.655355 1.962849 2.064911 1.646484 2.005626 2.084566 2.493393 2.113052 2.171874 2.411545 1.905472 3.074779 2.271056 2.094896 2.449942 2.339461 2.148322 2.079805 2.016444 2.566999 2.522828 2.670593 2.433409 2.393315 2.790369 3.088100 2.436388 2.431835 2.303856 2.430786 2.517580 2.400060 2.624562 2.444021 2.563231 2.925768 2.513087 2.815642 2.637770 2.835892 2.704304 2.740047 2.776578 2.690076 2.786907 2.857000 2.917302 2.811403 3.051422 2.638126 2.965520 3.102556 2.956595 2.921713 3.021917 3.002538 2.913278 3.105449 2.618261 2.660616 2.614066 3.146138 2.614429 2.825100 3.022749 2.819398 3.194088 2.874158 2.929292 3.039722 4.769266 5.164337 5.224632 13.837369 13.889469 13.874188 16.515809 16.578190 16.512848 29.789973 34.883095 57.409795 57.402405 57.400356 57.410277 57.409785 57.404784 57.406301 57.401191 57.392600 57.395309 57.384294 57.397979 57.387863 57.386102 105.854632 105.841677 105.843690 495.276175 561.980421 1.616744630872D+03 PT5076.400S Sat Sep 9 17:59:58 2017 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 S O O O 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 0.019813 0.441740 -0.397571 -0.203350 -0.176254 -0.369493 0.609990 -0.329883 -0.486111 0.489685 -0.705159 -0.435736 -0.369935 0.153548 0.091122 -0.263616 -0.280734 -0.169496 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10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97491 1.00974 1.09035 0.93014 1.79885 1.80217 1.78632 0.22739 0.22761 0.22865 0.87592 0.91292 0.71361 0.86676 0.96442 0.65241 0.74109 1.22727 0.97868 1.00649 1.10352 0.85197 1.79303 1.79640 1.80514 0.21111 0.21019 0.20960 0.63741 0.68588 0.78704 0.38081 0.44412 0.79775 1.13239 0.85934 0.95742 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0.00358 0.06800 0.16855 1.17443 0.81388 0.74283 0.66933 0.80784 0.92522 0.85156 -0.01914 -0.02908 0.29801 1.17441 0.81400 0.75754 0.55302 0.94840 0.89502 0.75840 0.12264 0.01937 0.20209 1.17441 0.81421 0.75860 0.46113 0.88331 0.93681 0.79307 -0.05150 0.12887 0.23585 1.17447 0.81414 0.76132 0.64886 0.97105 0.82432 0.78976 0.18529 0.05858 0.28747 0.51274 0.23351 0.50670 0.19818 0.51450 0.24165 0.50920 0.25623 0.50855 0.24660 0.50999 0.26286 0.51195 0.22379 0.50987 0.21646 0.51027 0.23752 0.50672 0.22219 0.47216 0.14866 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 S O O O 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 -0.029994 0.332508 -0.405844 -0.234114 -0.201883 -0.334863 0.524506 -0.350079 -0.462401 0.408474 -0.686109 -0.336952 -0.351837 0.180829 0.137832 -0.234884 -0.244888 -0.134753 -0.515251 0.253751 0.295121 0.243855 0.234561 0.244852 0.227148 0.264264 0.273669 0.252212 0.271087 0.379184 0.00000 7.97250797e-01 1.40131535e+00 6.38281338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0264 3.5618 1.6223 4.4073 -106.8384 -121.1410 -128.7775 -14.6500 8.9595 1.5668 12.0805 -2.2220 -9.8585 -14.6500 8.9595 1.5668 65.2045 64.7231 35.0670 61.9896 65.8510 10.7789 30.3142 -15.0776 0.3849 4.3556 -7079.8876 -1029.7027 -940.8566 -150.1189 168.1974 83.1101 113.2043 37.0111 74.2709 -1324.7113 -1628.0865 -378.1475 59.9319 68.4714 -16.6384 0 -1622.7392506 3.813E-9 3.19E-5 8.9815705,-1.6520157,-7.3295548,-10.8919168,6.6611786,1.164892 C01 [X(C14H11Cl1O3S1)] 0.7972508 1.4013154 0.6382813 @ -0.000007040 0.000000509 -0.000003489 -0.000060706 -0.000013318 0.000000090 0.000020215 0.000015789 0.000023167 0.000011675 -0.000014205 0.000010264 0.000023206 -0.000001288 0.000023257 -0.000071555 0.000003213 -0.000040166 0.000060796 -0.000008300 0.000027409 -0.000029523 -0.000016963 -0.000009419 -0.000042639 0.000024206 -0.000002322 0.000012366 -0.000022266 -0.000018594 0.000041206 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AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000167449 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6659999999998 0 1 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14295.inp" -scrdir="/scratch/" chk=000167449-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167449 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 32 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 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 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| 0.000135 0.000050 0.033950 0.014300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.534775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.7644292784 228 524 228 76 76 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 0 283.6659999999998 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765169 0.000000 6.607302 9.631411 0.000000 5.303368 9.241998 2.321261 0.000000 4.187586 3.058845 8.168218 7.905103 0.000000 5.320833 8.571345 2.419708 2.483165 6.573987 0.000000 4.099217 7.045395 3.351165 3.194248 5.082835 1.535225 0.000000 2.765889 6.369177 4.110258 3.190872 4.760490 2.565857 1.417111 0.000000 4.626159 6.535541 4.133686 4.515225 4.337652 2.560747 1.416351 2.441144 0.000000 2.826560 4.232924 5.851235 5.532334 2.409450 4.400609 2.865811 2.472138 2.466630 0.000000 5.684248 9.334161 3.609691 2.992701 7.128021 1.553013 2.552392 3.189721 3.571880 5.155080 0.000000 1.829182 4.993352 5.301223 4.493103 3.567655 3.853900 2.441409 1.406632 2.799832 1.414956 4.468037 0.000000 4.124206 5.207177 5.330582 5.512840 2.987196 3.857750 2.451509 2.816374 1.408286 1.420114 4.747938 2.418813 0.000000 5.572811 9.070190 1.399854 1.250723 7.496979 1.527611 2.508431 3.045603 3.658148 5.148280 2.520221 4.375407 4.827288 0.000000 3.253799 2.828479 7.292637 6.967982 1.271792 5.912338 4.378474 3.895316 3.819787 1.515710 6.616564 2.609529 2.503480 6.638395 0.000000 3.408659 1.814203 7.825861 7.458998 2.394273 6.797147 5.283850 4.623915 4.865752 2.564891 7.628185 3.292815 3.630393 7.258771 1.465943 0.000000 3.448663 2.656934 7.385760 7.027677 3.715339 6.760538 5.348073 4.616274 5.134929 3.111117 7.740739 3.460560 4.133440 6.928683 2.598250 1.398128 0.000000 4.500947 2.651676 8.567907 8.197978 4.738842 8.126657 6.749422 5.975149 6.543219 4.523552 9.124232 4.832477 5.524291 8.179078 3.800845 2.371408 1.433305 0.000000 5.136346 1.783028 9.726867 9.335929 4.581301 9.064987 7.608767 6.842587 7.262789 5.061553 9.973081 5.562333 6.075450 9.279458 3.964388 2.537750 2.354471 1.391981 0.000000 6.207980 9.013292 2.398934 3.306831 6.900607 1.102815 2.154525 3.449675 2.612255 4.862357 2.187391 4.594544 4.017614 2.134488 6.329800 7.262032 7.262373 8.627833 9.545549 0.000000 2.864034 7.066412 4.105687 2.588351 5.672387 2.778747 2.184934 1.094659 3.438699 3.455967 3.115528 2.171576 3.910907 2.866102 4.778518 5.362850 5.212839 6.474648 7.404905 3.826867 0.000000 5.721422 7.338459 4.137896 4.981788 5.039206 2.762053 2.179539 3.436296 1.095567 3.453238 3.776837 3.895366 2.171134 3.932865 4.674608 5.736801 6.019210 7.392579 8.091802 2.355364 4.349248 0.000000 5.839486 9.190875 4.468845 4.037641 6.726828 2.190085 2.770917 3.486884 3.442560 5.030255 1.103300 4.553423 4.519262 3.479342 6.404912 7.568379 7.876443 9.293024 10.014967 2.549112 3.642050 3.561520 0.000000 5.117507 9.168057 4.070037 2.760816 7.138109 2.199097 2.840488 2.955787 4.059345 5.148786 1.102902 4.215346 5.045204 2.761258 6.563818 7.490727 7.564577 8.904577 9.754311 3.104270 2.559430 4.505937 1.792109 0.000000 6.713399 10.413910 3.656797 3.240218 8.203002 2.203029 3.513028 4.213361 4.472188 6.222036 1.104520 5.535075 5.734656 2.790349 7.695874 8.691198 8.748044 10.117758 11.011570 2.515619 4.029990 4.492394 1.792545 1.787492 0.000000 4.985936 5.109593 6.112741 6.529405 2.784845 4.737479 3.445910 3.910923 2.178790 2.163239 5.622917 3.407269 1.094827 5.757840 2.651509 3.775416 4.446456 5.731518 6.111960 4.706677 5.005325 2.507402 5.278027 6.016081 6.561611 0.000000 3.201648 3.711605 6.369662 6.039155 4.180491 5.923977 4.604813 3.896380 4.554724 2.886099 6.984986 2.969607 3.800144 5.953299 2.938553 2.188275 1.092295 2.233221 3.385670 6.444076 4.441301 5.446497 7.236194 6.822634 7.944404 4.302781 0.000000 5.068618 3.704100 8.685974 8.330764 5.784886 8.525606 7.248384 6.463395 7.151996 5.315877 9.586835 5.462432 6.266954 8.388161 4.780742 3.401159 2.234284 1.092207 2.190379 9.035472 6.853412 7.982699 9.864445 9.344609 10.529395 6.534536 2.648872 0.000000 6.091491 2.500175 10.750453 10.350694 5.497417 10.145801 8.695403 7.911487 8.343132 6.141851 11.053053 6.630377 7.142900 10.325975 4.994465 3.599758 3.408651 2.236654 1.089254 10.625271 8.439607 9.155657 11.096749 10.814046 12.090901 7.128938 4.397514 2.666264 0.000000 6.960650 10.070745 0.996623 2.399946 8.847146 3.289006 4.140679 4.678044 4.991362 6.486049 4.361279 5.835438 6.098927 1.969778 7.887714 8.276553 7.686794 8.770743 10.003371 3.384818 4.515438 5.069274 5.306171 4.661002 4.333142 6.903650 6.625520 8.768451 10.990977 0.000000 C14H11ClO3S 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 0 283.6659999999998 AuxInfo=1/0/N:11,18,17,9,13,19,8,6,7,10,12,16,15,14,1,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:30ClSOO1O1CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s7;;s6;s1s8s10;s9s10;s3s4s6;s5s10;s2s15;s16;s17;s2s18;s6;s8;s9;s11;s11;s11;s13;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6691321 0.1478714 0.1418024 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= 10440 NPrTT= 52433 LenC2= 8842 LenP2D= 27977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.90D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1622.27681875437 -1622.11344358911 0.163375165255 -1622.50085379831 -0.387410209196 -1622.38043285988 0.120420938431 -1622.69830310452 -0.317870244637 -1622.73416661467 -0.035863510159 -1622.73731343204 -0.003146817367 -1622.73905104085 -0.001737608809 -1622.73919612558 -0.000145084728 -1622.73920723675 -0.000011111174 -1622.73921057007 -0.000003333314 -1622.73920696323 0.000003606832 -1622.73920678843 0.000000174805 -1622.73920702087 -0.000000232445 -1622.73920731929 -0.000000298411 -1622.73920736503 -0.000000045745 -1622.73920736653 -0.000000001498 -1622.73920736669 -0.000000000159 -1622.73920736672 -0.000000000034 -1622.73920736674 -0.000000000015 -1622.73920737 20 1.616744897190e+03 -6.958483654242e+03 2.151235120406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788190. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 5.07D+02 1.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 2.35D+02 2.42D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.33D+00 9.76D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 1.39D-03 3.14D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 3.56D-07 4.27D-05. 18 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 2.21D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 3.24D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.516 12.720 174.921 -5.640 -2.697 129.212 438.581 13.769 417.232 -25.843 -13.681 253.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.500S Sat Sep 9 18:09:00 2017 -100.71060 -88.13294 -18.82645 -18.78204 -18.76184 -10.05215 -10.00562 -9.98381 -9.95095 -9.95007 -9.94648 -9.94637 -9.94358 -9.93443 -9.93202 -9.92969 -9.92968 -9.92788 -9.90654 -9.18961 -7.73407 -7.01545 -7.00175 -7.00113 -5.75579 -5.75098 -5.74606 -1.03196 -0.95640 -0.95190 -0.82671 -0.82161 -0.78135 -0.75043 -0.70799 -0.69007 -0.68808 -0.67825 -0.62738 -0.60403 -0.57011 -0.56517 -0.53160 -0.52145 -0.50136 -0.48438 -0.47183 -0.45571 -0.43225 -0.42264 -0.41608 -0.41208 -0.39902 -0.39562 -0.39156 -0.38229 -0.37290 -0.36824 -0.36508 -0.35743 -0.35225 -0.34543 -0.33728 -0.32767 -0.32655 -0.32218 -0.31868 -0.29805 -0.29083 -0.27678 -0.25247 -0.24473 -0.24354 -0.23424 -0.22808 -0.21315 -0.11395 -0.07568 -0.06234 -0.05498 -0.02734 -0.02281 -0.00577 0.02460 0.02673 0.04148 0.07502 0.08399 0.09602 0.10558 0.10703 0.10794 0.11828 0.13051 0.13660 0.14462 0.14942 0.16017 0.16062 0.17015 0.18310 0.18884 0.19892 0.20809 0.21632 0.22018 0.23074 0.23470 0.25160 0.25769 0.26377 0.26976 0.27659 0.28230 0.29056 0.29658 0.30734 0.31566 0.32711 0.32979 0.33224 0.33788 0.34372 0.35018 0.35865 0.36666 0.36867 0.37655 0.38147 0.38703 0.39751 0.40137 0.41131 0.41335 0.42669 0.42977 0.43416 0.45000 0.45503 0.46645 0.47385 0.47563 0.48787 0.49997 0.50628 0.51369 0.53151 0.54449 0.56533 0.57420 0.57877 0.58880 0.60478 0.60647 0.62335 0.63139 0.63736 0.65048 0.66471 0.68942 0.70226 0.71952 0.74092 0.74435 0.77353 0.78680 0.78910 0.79952 0.82336 0.83254 0.84219 0.85189 0.86513 0.89355 0.90548 0.91486 0.92651 0.95191 0.96164 0.97234 0.97835 1.00550 1.01545 1.04256 1.06815 1.07018 1.09476 1.10993 1.12607 1.13939 1.15956 1.18922 1.20243 1.23232 1.31013 1.34925 1.38205 1.44768 1.59516 1.67543 1.68981 5.07705 5.10510 5.21477 5.89205 5.90763 5.93643 7.41903 8.84955 22.25896 22.40154 22.42972 22.47644 22.53089 22.55536 22.55753 22.59562 22.63417 22.65062 22.65527 22.70523 22.70967 22.77735 41.43558 41.52442 41.54014 191.67919 217.75672 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 S O O O 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 -0.030093 0.332461 -0.405842 -0.234127 -0.201872 -0.334770 0.524751 -0.350284 -0.462359 0.408438 -0.686225 -0.336709 -0.351899 0.180786 0.137830 -0.234823 -0.244880 -0.134798 -0.515218 0.253707 0.295103 0.243836 0.234575 0.244859 0.227168 0.264243 0.273638 0.252216 0.271094 0.379191 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 Cl S O O O C C C C C C C C C C C C C C -0.030093 0.332461 -0.026650 -0.234127 -0.201872 -0.081063 0.524751 -0.055182 -0.218523 0.408438 0.020378 -0.336709 -0.087655 0.180786 0.137830 -0.234823 0.028758 0.117418 -0.244124 0.00000 7.96469341e-01 -8.17982768e-01 -1.30512742e+00 2.62516373e+02 1.27196304e+01 1.74921007e+02 -5.64016543e+00 -2.69702560e+00 1.29211942e+02 -3.7830 -0.0021 -0.0020 -0.0019 3.3171 10.0894 23.6545 26.9955 35.9438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4959 26.9036 35.9390 44.0568 55.6659 97.1533 108.3657 131.9558 142.7073 174.6307 184.6191 202.8562 222.4865 249.9790 270.3090 305.3357 361.4815 381.6901 394.6411 435.1908 445.2919 455.5492 519.3243 541.1718 564.4035 605.1435 621.1132 640.4847 662.1382 666.9167 687.8011 707.6153 724.8264 736.4033 764.2641 785.2825 815.1051 840.6756 849.4512 853.7209 873.3828 904.2345 926.9754 967.6840 996.8747 1026.9834 1037.4228 1060.1576 1071.6021 1088.2211 1094.0485 1145.3385 1152.0226 1197.4566 1223.1503 1237.0390 1260.2553 1282.5132 1295.9940 1342.4839 1344.8599 1373.6599 1390.4914 1397.6424 1450.9515 1468.7023 1475.2107 1478.3127 1519.7731 1543.7878 1558.5996 1607.1549 1659.2166 2995.6968 3053.7657 3095.0026 3108.3445 3137.2356 3155.0859 3161.7972 3176.5328 3193.3994 3232.6355 3502.8656 7.8671 5.7801 9.0767 8.2807 6.0291 6.8811 6.9700 6.3877 5.5347 6.5745 6.0095 7.0978 1.0701 3.9859 5.4164 6.7072 5.9715 5.5215 9.5185 6.4492 3.4261 5.5873 6.6507 4.4620 3.1179 3.3960 2.7171 2.6346 4.3167 4.0049 5.9338 4.7245 1.1988 5.6937 4.7099 3.2568 3.5804 3.1381 1.5447 1.5714 4.6127 1.4718 1.3915 1.3966 2.3723 3.4215 2.4197 1.7044 1.6177 1.1813 2.3286 1.7557 2.2543 1.9188 1.4904 1.4933 1.4503 2.3927 2.3830 2.3460 2.1898 3.9505 1.2839 2.2184 6.4621 1.2923 1.0709 1.8168 7.2454 8.2048 7.2860 6.8914 8.1712 1.0350 1.0856 1.1005 1.1008 1.0885 1.0928 1.0966 1.0898 1.0979 1.1003 1.0638 0.0026 0.0025 0.0069 0.0095 0.0110 0.0383 0.0482 0.0655 0.0664 0.1181 0.1207 0.1721 0.0312 0.1468 0.2332 0.3684 0.4597 0.4739 0.8734 0.7196 0.4003 0.6832 1.0568 0.7699 0.5852 0.7327 0.6176 0.6368 1.1151 1.0495 1.6539 1.3938 0.3711 1.8192 1.6209 1.1833 1.4015 1.3067 0.6567 0.6748 2.0731 0.7090 0.7045 0.7705 1.3890 2.1262 1.5343 1.1286 1.0945 0.8242 1.6422 1.3570 1.7627 1.6210 1.3138 1.3464 1.3572 2.3188 2.3582 2.4911 2.3335 4.3919 1.4625 2.5532 8.0155 1.6425 1.3732 2.3393 9.8598 11.5211 10.4282 10.4875 13.2538 5.4723 5.9650 6.2108 6.2663 6.3122 6.4095 6.4588 6.4789 6.5966 6.7742 7.6909 0.1650 3.0249 2.2236 0.9153 2.8389 0.0965 0.9339 0.0663 0.6072 0.5705 1.1270 1.1657 0.5783 1.9916 2.5853 3.8925 1.2235 2.1929 3.4086 18.4380 9.6250 2.4352 6.7436 39.2000 1.5838 38.8527 48.7218 15.2522 2.7606 54.2775 9.9480 64.7224 85.8270 28.5003 5.2560 27.1944 23.5381 7.2377 9.8669 14.5020 47.3656 14.0477 0.2276 1.0341 9.4309 10.2351 278.8812 39.5548 23.1345 4.6207 62.8521 4.2938 7.2856 6.5390 6.2368 3.1330 10.2135 67.9579 122.2020 17.3680 30.6982 9.2222 16.3383 63.7072 111.5285 4.3087 14.5409 12.4386 55.2413 130.8169 67.5929 74.1915 172.3927 24.5424 5.2254 33.5766 14.9679 7.1311 0.4417 6.2085 5.2166 1.7799 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