Gaussian 09 GINC-KIMIK2032 CBGUSER 000289894 EM64L-G09RevD.01 13-Apr-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 171.55939999999998 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5330.inp" -scrdir="/scratch/" chk=000289894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289894 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 7 9 31 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 1.8093 1.4262 0.9815 1.5648 1.5436 1.5428 1.1202 1.5429 1.5391 1.5427 1.523 1.1098 1.1096 1.5322 1.1075 1.1068 1.5415 1.1146 1.5329 1.1066 1.108 1.1174 1.0948 1.095 1.0947 1.0944 1.0947 1.0953 1.0951 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 5 5 9 6 6 6 9 9 19 2 2 2 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.981 112.0014 112.3164 106.9629 109.7604 107.731 107.8388 109.2573 111.6405 109.4599 109.1657 108.0671 109.1789 112.5321 109.6961 109.898 109.6133 109.106 105.7697 111.2998 109.9502 110.2078 109.352 110.0567 105.826 109.0788 107.9515 105.2232 112.1265 111.731 110.4174 110.2064 110.6795 110.2972 109.6124 110.3138 105.6415 110.0054 111.3782 101.9184 111.8558 109.7652 111.4874 111.8937 111.1788 111.5802 107.0969 107.6002 107.2412 111.7267 111.6747 111.1581 107.6282 107.213 107.197 111.5772 111.1904 111.9983 107.2422 107.5359 107.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 31 31 31 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 8 21 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 9 18 1 9 18 1 9 18 9 19 20 9 19 20 9 19 20 2 8 21 2 8 21 2 8 21 2 7 21 2 7 21 2 7 21 -66.8122 57.7967 176.7864 176.5515 -62.6022 58.3969 -59.3915 61.4547 -177.5462 58.7341 179.5803 -59.4206 179.8667 -57.8228 58.0616 54.3932 176.7037 -67.4119 -62.775 59.5355 175.4199 177.1669 55.8418 -60.4387 -57.5403 -178.8653 64.8542 59.5604 -61.7646 -178.0451 63.3649 -176.9328 -57.2584 -58.9781 60.7242 -179.6014 -177.6122 -57.9099 61.7645 59.8173 -60.7916 179.5405 -179.2831 60.108 -59.5599 -61.3452 178.0459 58.378 55.2562 174.9378 -65.3555 -63.6381 56.0435 175.7502 177.7361 -62.5822 57.1245 67.1635 -52.3535 -176.9269 -55.1937 -174.7107 60.7159 -170.5831 69.8999 -54.6735 58.4726 179.8871 -63.5699 -179.8538 -58.4393 58.1037 -64.0091 57.4054 173.9484 56.8197 -67.5135 168.1883 176.9947 52.6615 -71.6368 -57.7072 177.9596 53.6614 -178.9373 -55.3743 67.9561 59.0151 -177.4219 -54.0915 -56.9046 66.6583 -170.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6250 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.68D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00243 0.00271 0.00391 0.00468 0.00557 0.00586 0.00804 0.01852 0.02032 0.03352 0.03462 0.03764 0.04121 0.04406 0.04663 0.04815 0.04902 0.04963 0.05062 0.05271 0.05302 0.05379 0.05503 0.05509 0.05522 0.05607 0.05721 0.06241 0.06320 0.06780 0.08014 0.08052 0.08243 0.08456 0.09027 0.09623 0.10813 0.12939 0.14344 0.14724 0.14833 0.15700 0.15963 0.16000 0.16000 0.16000 0.16001 0.16018 0.16025 0.16128 0.16217 0.16955 0.17475 0.18859 0.20810 0.21251 0.27038 0.27372 0.27947 0.28200 0.28250 0.28484 0.28811 0.28856 0.30288 0.31303 0.31735 0.31908 0.32207 0.32612 0.32740 0.32872 0.32977 0.33147 0.33342 0.34209 0.34235 0.34242 0.34266 0.34290 0.34296 0.34436 0.34508 0.35857 0.40265 0.50696 RFO step: Lambda=-6.74167671D-07. 1 2 3 0.00139786 0.00000169 0.00000000 0.00000366 0.00000328 0.00000328 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.67029 2.76844 1.87951 2.98185 2.93548 2.93619 2.10193 2.93958 2.93586 2.94024 2.89581 2.08449 2.10081 2.92860 2.08720 2.09728 2.90585 2.08173 2.91003 2.08834 2.09348 2.09585 2.08741 2.09010 2.09162 2.08978 2.08862 2.09043 2.09138 2.09004 2.08779 1.87317 1.97321 1.99221 1.84999 1.90668 1.86363 1.86987 1.90956 1.96101 1.91474 1.89784 1.87842 1.90038 1.98200 1.94453 1.91144 1.89952 1.85549 1.86524 1.95451 1.92627 1.91764 1.89790 1.90186 1.86317 1.90385 1.88069 1.76835 1.98201 1.97185 1.94225 1.93891 1.93323 1.91870 1.89373 1.90271 1.87509 1.95804 1.97416 1.81038 1.95153 1.85447 1.90508 1.95704 1.92350 1.93936 1.87374 1.88585 1.88144 1.95396 1.95118 1.92022 1.88693 1.87222 1.87589 1.93926 1.92334 1.95870 1.88229 1.88564 1.87162 -0.96497 1.26237 -2.95908 3.07187 -1.10159 1.01494 -1.01765 1.09207 -3.07458 1.03612 -3.13735 -1.02082 -3.12766 -0.97531 1.08448 0.91665 3.06900 -1.15439 -1.09997 1.05237 3.11216 3.07618 0.95913 -1.09091 -0.97876 -3.09582 1.13733 1.03386 -1.08320 -3.13323 1.18929 -3.00770 -0.92328 -0.95838 1.12781 -3.07095 -3.01437 -0.92817 1.15625 1.06407 -1.05614 -3.13904 -3.10268 1.06030 -1.02260 -1.06067 3.10231 1.01941 0.91386 2.99917 -1.19953 -1.16236 0.92295 3.00744 3.06649 -1.13138 0.95310 1.21244 -0.88530 -3.11850 -0.96435 -3.06208 0.98791 -2.96782 1.21763 -1.01557 1.00549 3.11149 -1.10210 3.13882 -1.03836 1.03124 -1.11968 0.98632 3.05592 1.00690 -1.23244 2.97381 3.11769 0.87835 -1.19858 -0.91710 3.12675 1.04981 3.12098 -0.93146 1.11525 0.99181 -3.06063 -1.01391 -1.04522 1.18552 -3.05095 -0.00020 -0.00028 -0.00007 -0.00008 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00005 -0.00004 -0.00007 0.00001 0.00006 0.00019 0.00000 0.00008 0.00005 0.00002 -0.00005 0.00006 0.00006 0.00005 0.00004 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00007 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00006 0.00000 -0.00121 -0.00012 -0.00019 0.00009 0.00020 0.00007 -0.00001 0.00001 -0.00002 0.00006 0.00012 0.00005 -0.00007 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1.90206 1.86301 1.90423 1.88117 1.76892 1.98209 1.97116 1.94156 1.93952 1.93326 1.91902 1.89379 1.90211 1.87462 1.95845 1.97427 1.81056 1.95155 1.85386 1.90491 1.95721 1.92351 1.93929 1.87377 1.88572 1.88143 1.95411 1.95122 1.92022 1.88680 1.87216 1.87588 1.93909 1.92343 1.95894 1.88228 1.88554 1.87157 -0.96561 1.26220 -2.95928 3.07255 -1.10111 1.01568 -1.01735 1.09217 -3.07422 1.03658 -3.13708 -1.02029 -3.12764 -0.97496 1.08431 0.91701 3.06968 -1.15423 -1.09992 1.05276 3.11203 3.07619 0.95898 -1.09071 -0.97903 -3.09624 1.13725 1.03387 -1.08333 -3.13303 1.18783 -3.00900 -0.92464 -0.95971 1.12664 -3.07218 -3.01614 -0.92979 1.15457 1.06645 -1.05372 -3.13663 -3.10069 1.06233 -1.02059 -1.05826 3.10476 1.02184 0.91686 3.00210 -1.19644 -1.15894 0.92630 3.01095 3.06963 -1.12831 0.95634 1.21387 -0.88480 -3.11651 -0.96313 -3.06180 0.98968 -2.96656 1.21795 -1.01376 1.00528 3.11178 -1.10217 3.13861 -1.03808 1.03116 -1.11989 0.98661 3.05584 1.00496 -1.23488 2.97194 3.11663 0.87679 -1.19957 -0.91963 3.12371 1.04735 3.12154 -0.93024 1.11563 0.99192 -3.05986 -1.01398 -1.04426 1.18715 -3.05016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000039 0.005884 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227710e-06 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 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 7 9 31 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 1.9422 1.465 0.9946 1.5779 1.5534 1.5538 1.1123 1.5556 1.5536 1.5559 1.5324 1.1031 1.1117 1.5497 1.1045 1.1098 1.5377 1.1016 1.5399 1.1051 1.1078 1.1091 1.1046 1.106 1.1068 1.1059 1.1052 1.1062 1.1067 1.106 1.1048 -DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 5 5 9 6 6 6 9 9 19 2 2 2 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.3247 113.0568 114.1454 105.9967 109.2446 106.778 107.1359 109.4097 112.3577 109.7063 108.7383 107.6254 108.8839 113.5601 111.4136 109.5174 108.8345 106.3116 106.8704 111.9853 110.3674 109.8729 108.7419 108.9688 106.7516 109.0823 107.7555 101.3191 113.5608 112.9784 111.2825 111.0915 110.7661 109.9333 108.5028 109.0171 107.4347 112.1875 113.1109 103.727 111.8145 106.2532 109.1532 112.1301 110.2086 111.1174 107.3576 108.0511 107.7987 111.9538 111.7946 110.0205 108.1131 107.27 107.4806 111.1115 110.199 112.2253 107.8475 108.0394 107.2359 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 31 31 31 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 19 19 19 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 8 21 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 9 18 1 9 18 1 9 18 9 19 20 9 19 20 9 19 20 2 8 21 2 8 21 2 8 21 2 7 21 2 7 21 2 7 -55.289 72.3284 -169.5425 176.0053 -63.1167 58.1519 -58.3069 62.571 -176.1604 59.365 -179.757 -58.4885 -179.2016 -55.8812 62.1361 52.5205 175.8408 -66.1419 -63.0239 60.2965 178.3138 176.2523 54.9539 -62.5044 -56.0791 -177.3775 65.1642 59.2357 -62.0627 -179.521 68.1412 -172.3287 -52.8999 -54.9114 64.6188 -175.9525 -172.7106 -53.1804 66.2483 60.9665 -60.5124 -179.8538 -177.7702 60.7508 -58.5906 -60.7718 177.7492 58.4078 52.3604 171.8399 -68.7278 -66.5981 52.8814 172.3137 175.6969 -64.8235 54.6088 69.4675 -50.7238 -178.6767 -55.253 -175.4443 56.6028 -170.0438 69.765 -58.188 57.6101 178.2755 -63.1455 179.8411 -59.4936 59.0854 -64.1532 56.5121 175.0911 57.6909 -70.6135 170.3868 178.6304 50.326 -68.6737 -52.5461 179.1495 60.1498 178.8187 -53.369 63.8993 56.8268 -175.361 -58.0927 -59.8869 67.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987743 0.000000 3.222806 4.282370 0.000000 4.614340 5.801239 1.564846 0.000000 2.719320 3.786588 1.543622 2.577085 0.000000 3.817275 3.783727 1.542804 2.581176 2.524545 0.000000 1.809340 2.431927 2.550306 3.940682 1.523001 2.953821 0.000000 3.200233 2.444923 2.538747 3.939158 2.965330 1.532200 2.546629 0.000000 2.714605 1.426167 2.974644 4.439378 2.542475 2.513965 1.541472 1.532923 0.000000 5.479550 6.606890 2.534182 1.542949 3.919841 3.019101 5.083733 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1.105101 2.161647 5.114764 5.253853 6.081179 3.790234 5.017445 4.222922 2.517558 2.504636 4.331809 0.000000 2.896117 2.761645 2.846135 4.293200 3.382963 2.190803 2.850180 1.107820 2.170343 4.585454 5.210136 5.248207 2.590545 4.196395 4.075615 2.503654 3.098407 3.846020 1.783853 0.000000 3.794005 2.036510 3.423398 4.719149 2.841431 2.813246 2.132899 2.173041 1.109078 5.692061 4.797711 5.699858 4.033007 3.829869 2.675028 3.805701 2.625555 2.480470 2.473473 3.083739 0.000000 6.016728 6.649678 2.891057 2.221375 4.347912 2.811402 5.383750 4.229637 5.332881 1.104608 2.754171 3.496178 3.213595 4.877904 4.564718 2.157627 3.072348 6.375419 4.657395 4.462870 5.530813 0.000000 6.551212 7.803572 3.523558 2.198117 4.787627 4.124103 6.081499 5.559338 6.435057 1.106032 2.805409 2.689511 3.706174 4.935305 5.038064 3.729473 4.398688 6.973948 6.186612 5.688685 6.668140 1.781133 0.000000 5.274430 6.700767 2.751567 2.210309 4.202633 3.317009 5.191805 4.462230 5.481109 1.106836 3.504344 2.813256 2.462595 4.431645 4.791543 2.831049 4.011783 6.195248 5.154982 4.306563 5.974303 1.789676 1.787961 0.000000 5.658883 6.225633 2.884365 2.218379 2.849584 3.569168 4.254060 4.810339 4.796201 3.510902 1.105863 2.801526 3.871371 3.085278 2.231787 4.157503 3.142000 4.699075 5.496796 5.485804 4.517865 3.799686 3.810972 4.385755 0.000000 6.113516 6.231946 2.878091 2.215915 3.555058 2.861339 4.760849 4.311573 4.792252 2.795629 1.105249 3.511181 3.868152 4.162104 3.115810 3.074682 2.265326 5.463915 4.741497 5.041064 4.510105 2.565805 3.198101 3.799743 1.790109 0.000000 6.737223 7.519063 3.557679 2.194104 4.154737 4.172372 5.619449 5.660517 6.054429 2.751220 1.106208 2.752798 4.344835 4.319394 3.831777 4.315982 3.868106 6.241515 6.273120 6.202637 5.895643 3.049872 2.572307 3.791824 1.781284 1.783196 0.000000 4.443368 6.684393 2.753660 2.210451 3.299131 4.211675 4.480618 5.159154 5.479261 2.816241 3.506000 1.106712 2.458174 2.822578 3.985723 4.431500 4.809107 5.169695 6.166045 5.043027 5.977902 3.859095 3.098297 2.667162 3.804054 4.384402 3.794151 0.000000 5.974412 7.794625 3.526620 2.198281 4.107384 4.803172 5.554631 6.078707 6.437324 2.687074 2.810096 1.106001 3.703353 3.729582 4.368011 4.933851 5.068544 6.183328 6.969792 6.209229 6.675588 3.693996 2.390716 3.090063 3.206135 3.813504 2.576838 1.788390 0.000000 4.802233 6.636234 2.903406 2.223031 2.800300 4.363955 4.219125 5.387498 5.342761 3.496598 2.756642 1.104809 3.216977 2.162591 3.047036 4.879808 4.589543 4.650700 6.374188 5.599416 5.549502 4.382048 3.694206 3.858515 2.572205 3.801397 3.048385 1.789605 1.779879 0.000000 2.567800 0.994596 4.507172 6.082432 4.050687 4.164876 2.621745 2.772575 2.000806 6.824854 6.784498 6.745541 4.382893 4.688965 4.593400 4.882815 4.682375 2.903354 3.144382 2.621718 2.858712 6.828620 7.895883 6.629188 6.649238 6.703817 7.866224 6.537883 7.830261 6.696284 0.000000 1.3249007 0.4821740 0.4232542 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6225 LenP2D= 20934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.78D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -926.693324087555 -926.780684879352 -0.087360791797 -927.019885612490 -0.239200733138 -927.021049482455 -0.001163869965 -927.025689442631 -0.004639960177 -927.025778279623 -0.000088836992 -927.025790137017 -0.000011857394 -927.025857530950 -0.000067393933 -927.025857723566 -0.000000192616 -927.025857859351 -0.000000135785 -927.025857937185 -0.000000077834 -927.025857939612 -0.000000002427 -927.025857939717 -0.000000000105 -927.025857939702 0.000000000015 -927.025857939722 -0.000000000020 -927.025857940 15 9.237181552846e+02 -3.975629495460e+03 1.226774744892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56813626e-01 2.21220602e-01 -1.25103956e-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 31 17 8 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 1 1 1 1 0.009025911 -0.020752569 0.032738700 0.031371203 0.007285907 -0.007253232 -0.003529872 0.001031698 0.001468261 -0.001457755 -0.002424870 0.003776512 -0.007942275 -0.007679570 -0.001719131 -0.004680834 0.004773997 0.006375757 -0.005235429 0.009771954 -0.035680079 -0.001321632 0.008314232 -0.001923374 -0.001322514 0.001844034 -0.002043202 -0.000831233 0.001202516 -0.000903529 -0.000373413 0.001033227 -0.000756037 -0.001006622 -0.000599832 -0.000920358 -0.000979575 0.001959344 -0.004962942 0.003800509 0.002332783 -0.000591741 0.003271746 0.001677742 0.000605668 0.002037470 -0.000761717 -0.000571313 0.001913164 -0.000292652 -0.001686597 -0.002588165 0.005207885 0.005253718 0.001225924 -0.000800318 -0.002557000 -0.000024510 -0.003155045 -0.000839032 -0.007588453 -0.003958370 0.005784512 0.000484172 0.005933289 -0.000470812 -0.007181131 -0.001105575 -0.001899883 0.002617279 -0.003277757 0.006958737 0.002137564 -0.003896949 -0.005547593 0.001271656 0.006466467 -0.000809068 -0.006926928 -0.000767324 0.000087183 0.002663332 -0.002276779 0.006988078 -0.007358981 0.001162587 -0.000888730 0.001441902 -0.003874595 -0.005113078 -0.002912506 -0.004373741 0.007099608 0.035680079 0.007485859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.036340430742 -927.036424652502 -0.000084221761 -927.036422971105 0.000001681397 -927.036425416510 -0.000002445405 -927.036440290770 -0.000014874259 -927.036440565452 -0.000000274682 -927.036440527109 0.000000038343 -927.036440597123 -0.000000070014 -927.036440598470 -0.000000001347 -927.036440598556 -0.000000000086 -927.036440598537 0.000000000018 -927.036440599 11 9.231908713479e+02 -3.943590314448e+03 1.211062073633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -100.685913 -18.755406 -9.965986 -9.959533 -9.917081 -9.909733 -9.905293 -9.896450 -9.895583 -9.884289 -9.882538 -9.882469 -9.164643 -6.989396 -6.977668 -6.976862 -0.927717 -0.785496 -0.749413 -0.717286 -0.675311 -0.657272 -0.617836 -0.615593 -0.563806 -0.555810 -0.510032 -0.481558 -0.457852 -0.421415 -0.414587 -0.401167 -0.394437 -0.393710 -0.382671 -0.369251 -0.360070 -0.348214 -0.336238 -0.330377 -0.325097 -0.316426 -0.310810 -0.299700 -0.297694 -0.280663 -0.277141 -0.267663 -0.263517 -0.258364 -0.251159 -0.216998 -0.038602 0.055517 0.077964 0.081921 0.089368 0.100782 0.106244 0.109481 0.111874 0.120004 0.127820 0.133851 0.142610 0.147855 0.149635 0.153383 0.164162 0.173125 0.177915 0.181210 0.188936 0.193255 0.196578 0.205438 0.211245 0.218796 0.223099 0.229402 0.236385 0.255251 0.276065 0.290011 0.292105 0.307634 0.311417 0.316512 0.330210 0.333436 0.336759 0.350013 0.357713 0.369212 0.387038 0.394678 0.407153 0.410455 0.424671 0.439687 0.448116 0.459274 0.468616 0.503894 0.512285 0.520604 0.536256 0.558827 0.570826 0.593939 0.604229 0.667211 0.689508 0.716750 0.728813 0.739805 0.783139 0.801130 0.846214 0.867798 0.887183 0.909153 0.945964 0.950781 0.955239 0.976371 1.009368 1.012940 1.033094 1.043320 1.065095 1.071709 1.090480 1.099568 1.116782 1.127131 1.144007 1.164943 1.172727 1.205987 1.229164 1.236182 1.263971 1.305341 1.316416 1.324638 1.348719 1.451668 1.470744 1.756836 5.922328 5.936304 5.948347 8.710981 22.426386 22.527819 22.581251 22.614983 22.646934 22.648541 22.657723 22.679905 22.694143 22.705571 41.536801 217.588325 137.017095 29.118031 15.958133 15.959814 15.961216 15.956264 15.958723 15.957371 15.956638 15.956376 15.956220 15.956461 21.398304 20.481031 20.496085 20.497254 2.487966 1.734940 1.785715 1.849193 1.704377 1.682464 1.321610 1.336244 1.461648 1.486347 1.463928 1.217584 1.267930 1.096281 1.264418 1.168473 1.065156 1.171887 1.030624 1.188382 1.292535 1.166607 1.137558 1.269099 1.315864 1.353975 1.194119 1.265736 1.310451 1.689523 1.371446 1.498947 1.948217 1.955629 2.216713 2.238834 2.389421 1.542152 1.296136 1.079631 1.054724 1.083300 1.132846 1.176146 1.181570 0.900439 1.249070 1.202896 1.633212 1.600339 1.398427 1.215122 0.951669 1.161315 1.099645 1.166110 1.146553 1.388351 1.185842 1.318913 1.407087 1.537119 1.478261 1.560065 1.482514 1.547292 1.701896 1.331230 1.306518 1.218678 1.484800 1.581694 1.486289 1.901216 1.696676 1.512253 1.897525 1.709492 1.215699 1.960640 1.942896 2.426278 2.393645 2.260986 2.441513 2.133189 2.252827 2.121454 2.445383 2.266159 2.091269 2.069082 2.082262 2.009859 2.863758 2.211574 2.269949 2.552621 2.654684 2.743709 2.393920 2.668993 2.767469 2.612176 2.852090 3.097070 3.193006 3.185845 3.140216 3.083157 2.943782 3.157242 2.866159 2.852750 2.830598 2.736212 2.644717 2.786701 2.789778 2.659924 2.617690 2.800793 2.816693 2.768535 2.711514 2.693798 2.696679 2.935421 2.812072 2.717035 3.101683 2.973390 3.057052 4.924389 16.534023 16.531999 16.545778 34.777736 57.420351 57.409890 57.408883 57.400248 57.393706 57.399053 57.378756 57.391552 57.391021 57.382784 105.846747 561.768387 9.231908713479D+02 PT1156.500S 2018-04-13T01:09:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O 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 H H H H -0.050211 -0.424061 0.016369 0.350992 -0.466832 -0.476770 -0.488278 -0.480416 -0.064984 -0.763958 -0.773860 -0.764698 0.216782 0.245204 0.221133 0.215034 0.209615 0.300647 0.226696 0.213258 0.238184 0.219412 0.215107 0.217223 0.217355 0.223570 0.217861 0.220431 0.215035 0.218925 0.335236 0.00000 -9.90973 -9.90529 -9.89645 -9.89558 -9.88429 -9.88254 -9.88247 -9.16464 -6.98940 -6.97767 -6.97686 -0.92772 -0.78550 -0.74941 -0.71729 -0.67531 -0.65727 -0.61784 -0.61559 -0.56381 -0.55581 -0.51003 -0.48156 -0.45785 -0.42142 -0.41459 -0.40117 -0.39444 -0.39371 -0.38267 -0.36925 -0.36007 -0.34821 -0.33624 -0.33038 -0.32510 -0.31643 -0.31081 -0.29970 -0.29769 -0.28066 -0.27714 -0.26766 -0.26352 -0.25836 -0.25116 -0.21700 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-0.01773 0.00137 -0.02623 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97408 1.01208 1.07653 0.93967 1.80129 1.79780 1.78838 0.22797 0.22841 0.22912 0.89818 0.85210 0.73288 0.97419 0.92037 0.69569 1.13236 0.85944 0.94625 0.91601 1.01867 1.27256 1.14526 0.32863 0.46963 0.34283 1.17436 0.81406 0.71982 0.60265 0.85568 0.85473 0.89231 -0.02562 -0.01084 0.09482 1.17442 0.81401 0.72428 0.50440 0.84638 0.85169 0.84960 0.03502 -0.06229 -0.06549 1.17426 0.81414 0.72044 0.64861 0.84418 0.92878 0.89842 0.04060 0.22119 0.17624 1.17428 0.81419 0.71873 0.65717 0.86315 0.88144 0.91769 0.10097 0.13234 0.22563 1.17460 0.81382 0.73012 0.78031 0.92090 0.86992 0.71580 0.15093 0.13770 0.13892 1.17428 0.81418 0.72240 0.63055 0.86202 0.90807 0.89596 0.08714 0.18502 0.16371 1.17445 0.81409 0.74248 0.51354 0.72735 0.88202 0.93267 0.00930 0.04042 0.22089 1.17427 0.81424 0.72385 0.71471 0.90403 0.90524 0.89049 0.22013 0.20833 0.19047 1.17426 0.81426 0.72275 0.71666 0.91350 0.91263 0.87704 0.23428 0.23222 0.15872 1.17427 0.81424 0.72380 0.71458 0.91018 0.87274 0.91740 0.22691 0.14724 0.24275 0.51318 0.27646 0.51382 0.23521 0.50931 0.27499 0.51655 0.26169 0.51405 0.28370 0.51215 0.19257 0.51278 0.26427 0.51054 0.27523 0.51453 0.25915 0.51327 0.27018 0.51105 0.27873 0.51094 0.27485 0.51309 0.27314 0.51266 0.26763 0.51050 0.27582 0.51070 0.27134 0.51098 0.27871 0.51370 0.27219 0.48154 0.18438 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 Cl O 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 H H H H -0.116603 -0.431630 0.028041 0.327965 -0.466857 -0.485575 -0.433036 -0.443331 -0.057231 -0.745757 -0.756322 -0.744103 0.210359 0.250969 0.215702 0.221762 0.202256 0.295281 0.222948 0.214226 0.226323 0.216551 0.210222 0.214206 0.213772 0.219714 0.213682 0.217959 0.210317 0.214109 0.334080 0.00000 -1.09273432e+00 1.87437410e-01 -3.09455549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7775 0.4764 -0.7866 2.9257 -93.1902 -85.1063 -81.1922 -0.9369 1.2833 2.7675 -6.6940 1.3900 5.3040 -0.9369 1.2833 2.7675 -68.3432 38.9879 -22.9792 -11.4239 -2.4650 7.3668 0.1274 9.7578 -13.0647 5.1703 -2654.4801 -801.2703 -459.7832 5.5603 18.8291 75.9396 46.4821 -71.5360 35.8894 -583.9937 -493.9023 -208.1640 23.3659 -31.4921 26.2643 0 -927.0364406 9.164E-9 8.898E-5 -4.976794,1.0333949,3.943399,-0.6965661,0.9541355,2.0575341 C01 [X(C10H19Cl1O1)] -1.0927343 0.1874374 -0.3094555 @ -0.000034721 0.000058773 -0.000200805 -0.000224072 0.000027182 -0.000005354 -0.000016732 0.000024684 0.000064562 -0.000085454 -0.000024818 -0.000035397 0.000043232 0.000037018 -0.000061186 0.000088612 -0.000023348 0.000073579 -0.000079909 -0.000253395 0.000225289 -0.000266729 0.000026776 -0.000054951 0.000541760 0.000093441 0.000082015 0.000090053 -0.000005763 -0.000053589 0.000049601 -0.000007274 0.000089590 0.000089907 0.000037618 -0.000046442 -0.000026111 -0.000000126 -0.000037266 -0.000033351 -0.000037606 -0.000019533 0.000002533 0.000016318 0.000038400 -0.000030665 -0.000013643 0.000018372 -0.000034454 0.000019861 -0.000033065 -0.000016351 0.000036977 -0.000051598 0.000024280 0.000035111 0.000042379 0.000055094 -0.000032365 0.000015974 -0.000027957 -0.000039409 0.000052685 0.000024520 0.000047109 0.000024971 -0.000064613 -0.000013336 -0.000012971 0.000010311 -0.000034370 0.000039604 0.000013361 -0.000000455 -0.000040592 0.000043605 0.000071710 -0.000001442 -0.000059649 0.000013737 -0.000003309 0.000009394 -0.000021822 0.000021108 -0.000061116 -0.000008470 -0.000037101 0.000022986 -0.000041015 -0.000042761 -0.000047368 0.000010898 -0.000051162 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289894 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32084.inp" -scrdir="/scratch/" chk=000289894-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 000289894 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 35 16 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 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000570 0.000146 0.053727 0.015123 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.387970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.3009278371 166 376 166 52 52 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 31 31 31 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 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127165 0.000000 3.367143 4.390866 0.000000 4.747076 5.928889 1.577928 0.000000 2.840168 3.864164 1.553387 2.612051 0.000000 3.952439 3.865872 1.553766 2.628655 2.533427 0.000000 1.942233 2.492429 2.581511 3.988664 1.532397 2.964659 0.000000 3.318418 2.507699 2.572710 3.999117 2.977375 1.549749 2.548683 0.000000 2.821062 1.464994 3.022368 4.515337 2.568383 2.547679 1.537711 1.539920 0.000000 5.609239 6.740154 2.557540 1.555557 3.960651 3.071219 5.137418 4.468480 5.397857 0.000000 5.788097 6.416465 2.601638 1.553593 3.156477 3.172206 4.570949 4.613927 4.951886 2.527077 0.000000 4.888057 6.729130 2.562506 1.555909 3.054226 3.974622 4.466887 5.130038 5.400267 2.511237 2.529663 0.000000 2.884253 4.511227 1.112292 2.166659 2.155858 2.160971 2.816934 2.773464 3.349672 2.731988 3.522480 2.730466 0.000000 2.939824 4.645016 2.209285 2.848844 1.103064 3.507648 2.157867 3.972423 3.503754 4.262183 3.495832 2.682084 2.508082 0.000000 3.809686 4.180092 2.191527 2.872213 1.111703 2.818691 2.130976 3.401218 2.851828 4.306877 2.821693 3.451862 3.083308 1.778872 0.000000 4.669622 4.670221 2.197422 2.847503 3.501472 1.104497 3.979894 2.172922 3.494186 2.683331 3.490237 4.261653 2.510969 4.367183 3.831286 0.000000 4.724404 4.163674 2.195062 2.900566 2.814748 1.109834 3.345877 2.179819 2.815233 3.481060 2.854989 4.331937 3.088678 3.839485 2.644748 1.777148 0.000000 2.413646 2.721087 3.552076 4.815855 2.209025 3.979383 1.101606 3.511598 2.192667 6.090576 5.224185 5.115077 3.827601 2.515670 2.490046 5.031655 4.189023 0.000000 4.286277 2.729094 3.533628 4.819245 3.978176 2.199411 3.490031 1.105100 2.161646 5.114763 5.253852 6.081179 3.790233 5.017444 4.222921 2.517559 2.504636 4.331808 0.000000 2.896118 2.761645 2.846135 4.293199 3.382963 2.190803 2.850180 1.107820 2.170343 4.585454 5.210136 5.248207 2.590545 4.196396 4.075615 2.503655 3.098407 3.846021 1.783853 0.000000 3.794005 2.036510 3.423398 4.719149 2.841431 2.813247 2.132899 2.173042 1.109078 5.692062 4.797711 5.699859 4.033007 3.829869 2.675028 3.805701 2.625555 2.480470 2.473473 3.083739 0.000000 6.016728 6.649678 2.891057 2.221375 4.347912 2.811401 5.383750 4.229638 5.332880 1.104607 2.754170 3.496177 3.213595 4.877904 4.564718 2.157627 3.072348 6.375418 4.657395 4.462870 5.530813 0.000000 6.551211 7.803572 3.523558 2.198117 4.787627 4.124103 6.081499 5.559338 6.435056 1.106032 2.805409 2.689511 3.706173 4.935305 5.038064 3.729473 4.398688 6.973947 6.186611 5.688685 6.668140 1.781133 0.000000 5.274429 6.700767 2.751567 2.210308 4.202632 3.317008 5.191805 4.462230 5.481108 1.106836 3.504344 2.813256 2.462595 4.431645 4.791543 2.831049 4.011783 6.195248 5.154982 4.306563 5.974303 1.789675 1.787960 0.000000 5.658883 6.225634 2.884365 2.218380 2.849584 3.569168 4.254061 4.810340 4.796201 3.510902 1.105863 2.801528 3.871371 3.085278 2.231787 4.157504 3.142000 4.699076 5.496796 5.485804 4.517866 3.799686 3.810972 4.385755 0.000000 6.113516 6.231947 2.878091 2.215916 3.555058 2.861340 4.760849 4.311574 4.792252 2.795629 1.105249 3.511181 3.868152 4.162105 3.115810 3.074682 2.265326 5.463916 4.741497 5.041065 4.510106 2.565804 3.198101 3.799742 1.790109 0.000000 6.737223 7.519064 3.557679 2.194105 4.154737 4.172372 5.619450 5.660517 6.054429 2.751220 1.106209 2.752799 4.344835 4.319395 3.831778 4.315982 3.868105 6.241515 6.273120 6.202638 5.895643 3.049872 2.572307 3.791824 1.781284 1.783196 0.000000 4.443368 6.684394 2.753660 2.210451 3.299131 4.211675 4.480619 5.159155 5.479261 2.816241 3.506001 1.106712 2.458174 2.822579 3.985723 4.431500 4.809107 5.169696 6.166045 5.043028 5.977903 3.859095 3.098296 2.667162 3.804055 4.384403 3.794152 0.000000 5.974412 7.794625 3.526621 2.198282 4.107385 4.803172 5.554631 6.078708 6.437324 2.687074 2.810097 1.106001 3.703353 3.729582 4.368011 4.933852 5.068544 6.183328 6.969792 6.209230 6.675589 3.693996 2.390716 3.090063 3.206136 3.813504 2.576839 1.788389 0.000000 4.802232 6.636234 2.903406 2.223031 2.800301 4.363955 4.219125 5.387499 5.342760 3.496598 2.756642 1.104810 3.216977 2.162591 3.047036 4.879809 4.589543 4.650700 6.374187 5.599417 5.549503 4.382048 3.694206 3.858515 2.572206 3.801398 3.048385 1.789606 1.779879 0.000000 2.567801 0.994596 4.507172 6.082431 4.050687 4.164876 2.621744 2.772575 2.000806 6.824854 6.784498 6.745541 4.382892 4.688965 4.593399 4.882815 4.682374 2.903354 3.144382 2.621718 2.858711 6.828620 7.895883 6.629188 6.649237 6.703817 7.866224 6.537883 7.830260 6.696284 0.000000 C10H19ClO 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 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,7,9,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s6;s2s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3249006 0.4821741 0.4232541 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= 6555 NPrTT= 31683 LenC2= 6225 LenP2D= 20934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.78D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -926.720914892028 -926.800651018903 -0.079736126875 -927.029193098656 -0.228542079753 -927.030281761724 -0.001088663068 -927.036241978154 -0.005960216430 -927.036336327767 -0.000094349613 -927.036350416339 -0.000014088572 -927.036351396744 -0.000000980405 -927.036409597381 -0.000058200638 -927.036409913030 -0.000000315649 -927.036409906070 0.000000006959 -927.036409928905 -0.000000022834 -927.036409929581 -0.000000000676 -927.036409929619 -0.000000000038 -927.036409929639 -0.000000000020 -927.036409930 15 9.231909782763e+02 -3.943590461978e+03 1.211062145935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408244. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 1.08D+02 2.17D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 8.25D+00 3.48D-01. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 2.97D-02 1.97D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 7.81D-06 1.84D-04. 42 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 4.30D-10 2.57D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 2.22D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.981 0.529 112.460 -3.221 -4.091 105.466 187.407 5.925 188.134 -10.673 -21.290 188.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.400S 2018-04-13T01:16:21.000+02:00 -100.68591 -18.75541 -9.96598 -9.95953 -9.91707 -9.90973 -9.90529 -9.89645 -9.89559 -9.88429 -9.88253 -9.88247 -9.16464 -6.98939 -6.97767 -6.97686 -0.92772 -0.78550 -0.74941 -0.71729 -0.67531 -0.65728 -0.61783 -0.61559 -0.56380 -0.55581 -0.51003 -0.48156 -0.45785 -0.42142 -0.41459 -0.40116 -0.39443 -0.39371 -0.38267 -0.36925 -0.36007 -0.34821 -0.33623 -0.33037 -0.32510 -0.31643 -0.31081 -0.29970 -0.29769 -0.28067 -0.27714 -0.26766 -0.26352 -0.25837 -0.25115 -0.21700 -0.03860 0.05551 0.07796 0.08191 0.08937 0.10078 0.10625 0.10948 0.11188 0.12000 0.12782 0.13385 0.14261 0.14785 0.14964 0.15339 0.16416 0.17313 0.17791 0.18121 0.18894 0.19325 0.19658 0.20544 0.21125 0.21880 0.22310 0.22939 0.23639 0.25526 0.27606 0.29001 0.29210 0.30764 0.31142 0.31651 0.33021 0.33343 0.33677 0.35001 0.35770 0.36921 0.38704 0.39468 0.40716 0.41046 0.42467 0.43969 0.44812 0.45927 0.46863 0.50390 0.51226 0.52060 0.53627 0.55882 0.57083 0.59392 0.60427 0.66721 0.68952 0.71676 0.72882 0.73980 0.78317 0.80114 0.84622 0.86781 0.88718 0.90915 0.94597 0.95078 0.95525 0.97638 1.00937 1.01296 1.03310 1.04332 1.06509 1.07171 1.09048 1.09957 1.11678 1.12713 1.14401 1.16494 1.17274 1.20598 1.22917 1.23620 1.26398 1.30536 1.31641 1.32464 1.34872 1.45167 1.47074 1.75684 5.92233 5.93632 5.94836 8.71098 22.42639 22.52782 22.58125 22.61498 22.64693 22.64854 22.65772 22.67991 22.69414 22.70557 41.53680 217.58833 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 Cl O 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 H H H H -0.116608 -0.431633 0.028039 0.327944 -0.466679 -0.485615 -0.433170 -0.443327 -0.057105 -0.745666 -0.756327 -0.744154 0.210353 0.250922 0.215639 0.221768 0.202271 0.295274 0.222938 0.214229 0.226311 0.216516 0.210197 0.214162 0.213785 0.219709 0.213690 0.217953 0.210360 0.214142 0.334082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.116608 -0.097551 0.238393 0.327944 -0.000118 -0.061577 -0.137896 -0.006160 0.169206 -0.104790 -0.109142 -0.101699 0.00000 -1.12267246e+00 -1.46352186e-01 2.06986739e-01 1.31981004e+02 5.28994449e-01 1.12460065e+02 -3.22082946e+00 -4.09118314e+00 1.05465744e+02 -9.4885 0.0018 0.0020 0.0023 5.5946 18.1590 38.1663 75.1725 115.1134 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 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 37.8881 75.0821 115.1011 164.8538 198.6829 216.9464 219.8731 241.1742 250.9320 255.8702 301.2223 311.7407 319.6691 351.1388 376.6902 415.4078 434.1240 446.6285 472.2717 497.0555 507.6001 580.0577 652.5668 749.6591 785.2097 832.5109 868.2468 916.4739 925.0261 928.8326 939.8752 946.5589 971.4070 1002.5453 1022.1414 1026.0468 1042.1868 1068.3109 1084.2098 1119.2357 1150.8522 1181.6391 1197.0268 1213.7837 1228.2513 1236.3308 1245.2268 1270.9544 1279.3880 1306.5294 1312.9949 1320.5593 1337.9043 1348.6977 1363.6725 1376.0928 1379.7808 1380.4659 1404.2740 1443.2751 1460.5954 1465.1207 1467.7489 1469.2083 1471.0553 1485.8872 1489.0420 1498.6106 2950.9956 2963.0398 2968.6584 2971.7162 2974.8931 2978.4188 2990.5989 3000.1346 3049.5056 3059.7735 3060.4130 3061.8503 3064.2806 3069.3537 3070.3490 3076.0251 3076.9215 3080.4357 3503.5059 2.7058 4.3959 4.8440 1.9363 4.5471 1.6940 1.7283 1.4407 1.2121 2.0714 3.1010 2.6039 2.0194 2.4628 2.0224 1.2862 2.6457 2.5666 2.4156 3.9494 2.7501 3.4610 3.4327 2.5869 2.8419 1.7894 1.9583 1.8898 1.6693 1.8110 1.2681 2.0977 2.3514 1.7064 1.4147 2.7356 1.9263 1.3236 1.6583 2.9732 1.3879 1.5553 1.6360 1.5946 1.7144 1.6719 2.3265 1.3646 1.7662 1.4315 1.2672 1.4227 1.3767 1.4812 1.4589 1.2055 1.2056 1.2207 1.2070 1.0846 1.0548 1.0776 1.0479 1.0868 1.0536 1.0526 1.0580 1.0574 1.0769 1.0677 1.0358 1.0364 1.0652 1.0381 1.0666 1.0777 1.0955 1.0978 1.0978 1.1016 1.0983 1.0982 1.0986 1.0973 1.0978 1.0890 1.0650 0.0023 0.0146 0.0378 0.0310 0.1058 0.0470 0.0492 0.0494 0.0450 0.0799 0.1658 0.1491 0.1216 0.1789 0.1691 0.1308 0.2938 0.3016 0.3174 0.5749 0.4175 0.6861 0.8613 0.8566 1.0323 0.7307 0.8698 0.9352 0.8416 0.9205 0.6600 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