Gaussian 09 GINC-KIMIK2075 CBGUSER 000228762 EM64L-G09RevD.01 6-Jan-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 187.55879999999996 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9260.inp" -scrdir="/scratch/" chk=000228762.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 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 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 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 10 12 12 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.7657 1.4712 1.3745 1.2029 1.5346 1.5346 1.1074 1.1074 1.5344 1.1072 1.1072 1.5329 1.1079 1.1079 1.5353 1.107 1.107 1.5236 1.1091 1.1091 1.527 1.1077 1.1077 1.1029 1.1029 1.0959 1.0959 1.0958 1.5066 1.112 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 2 2 2 8 8 26 9 9 9 28 28 29 2 2 3 1 1 1 12 12 31 2 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 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 116.8755 111.3495 109.8402 109.8402 109.9446 109.9437 105.7724 111.3786 109.9273 109.9274 109.8351 109.8352 105.7858 111.1594 109.7772 109.7766 110.0505 110.0493 105.8933 111.4669 109.996 109.9962 109.7551 109.7554 105.7107 110.7349 110.6393 110.6404 109.7454 109.7448 105.1942 111.695 109.8777 109.8774 109.6968 109.6968 105.8284 103.2845 107.7628 107.7467 113.8008 113.8002 109.8994 111.6382 111.6383 111.1753 107.3735 107.3916 107.3913 122.9057 107.5328 129.5615 108.9864 109.4882 109.4823 110.911 110.8693 107.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 3 3 3 2 2 2 2 2 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 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 12 12 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 26 27 3 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 1 31 32 1 31 32 -179.8898 -59.1563 59.3848 -0.0098 179.967 179.9969 58.0243 -58.0304 -57.9713 -179.9439 64.0014 57.9662 -64.0063 179.939 179.9914 57.9959 -58.0149 58.0201 -63.9755 -179.9863 -58.0379 179.9666 63.9558 -179.9978 -58.0198 58.0238 -57.9719 64.0061 -179.9503 57.9761 179.9541 -64.0023 -179.9938 58.095 -58.0827 -58.1572 179.9316 63.7539 58.1711 -63.74 -179.9178 -179.9949 -58.0191 58.0294 57.888 179.8638 -64.0877 -57.8775 64.0983 -179.8531 179.9699 63.4353 -63.5149 -57.5963 -174.131 58.9189 57.5352 -58.9995 174.0504 60.1054 -60.0908 -179.9926 -61.9745 177.8293 57.9275 -177.8151 61.9887 -57.9131 179.3181 58.7113 -60.1085 -0.7071 -121.3139 119.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 5873 LenP2D= 18776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.50D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00308 0.00308 0.00310 0.00331 0.00409 0.00454 0.00678 0.00749 0.02026 0.03415 0.03421 0.03434 0.03484 0.03485 0.03680 0.04268 0.04723 0.04771 0.04772 0.04785 0.04809 0.04828 0.05314 0.05485 0.05550 0.05582 0.05791 0.07174 0.08144 0.08327 0.08390 0.08395 0.08418 0.08421 0.11185 0.12050 0.12204 0.12245 0.12255 0.12272 0.12274 0.13530 0.14389 0.15915 0.16000 0.16015 0.16447 0.20466 0.21808 0.21902 0.21908 0.21910 0.21934 0.22387 0.22550 0.23459 0.24972 0.25628 0.26860 0.28952 0.29002 0.29012 0.29170 0.29573 0.29855 0.30718 0.32242 0.32419 0.32524 0.32700 0.32732 0.32823 0.32835 0.32849 0.32856 0.32876 0.32884 0.32894 0.32911 0.32920 0.33177 0.33359 0.33384 0.34097 0.34135 0.34188 0.37279 0.50194 0.85803 RFO step: Lambda=-4.14253103D-07. 1 2 0.00098411 0.00000071 0.00000189 0.00000182 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 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 3.50860 2.83335 2.63795 2.35202 2.92015 2.92049 2.09736 2.09734 2.92035 2.09793 2.09793 2.92439 2.09719 2.09718 2.92151 2.09803 2.09804 2.88629 2.09166 2.09169 2.91798 2.09611 2.09612 2.08942 2.08938 2.09086 2.09086 2.08905 2.88486 2.07888 2.07908 2.02480 1.97424 1.90762 1.90769 1.90761 1.90772 1.85516 1.97655 1.90792 1.90778 1.90671 1.90668 1.85420 1.96657 1.90555 1.90563 1.91316 1.91348 1.85615 1.97700 1.90871 1.90866 1.90570 1.90573 1.85400 1.94431 1.91724 1.91699 1.90814 1.90789 1.86764 1.97110 1.90501 1.90502 1.91231 1.91230 1.85444 1.87230 1.88776 1.88779 1.96188 1.96208 1.88936 1.93665 1.93663 1.94676 1.87791 1.88157 1.88157 2.17233 1.87077 2.24009 1.96005 1.87705 1.87638 1.92005 1.91943 1.90958 -3.14020 -1.02005 1.02258 -0.00203 3.13772 -3.14152 1.01140 -1.01139 -1.01189 3.14103 1.11824 1.01184 -1.11843 -3.14122 3.13990 1.00985 -1.01276 1.01027 -1.11979 3.14079 -1.01347 3.13966 1.11705 3.14108 -1.01226 1.01123 -1.01117 1.11868 -3.14102 1.01034 3.14019 -1.11951 -3.14156 1.02466 -1.02505 -1.01580 -3.13277 1.10071 1.01554 -1.10143 3.13204 -3.14149 -1.00986 1.01006 1.01017 -3.14138 -1.12146 -1.01001 1.12162 3.14155 3.13886 1.06593 -1.07125 -1.02206 -3.09498 1.05102 1.01706 -1.05586 3.09014 1.04384 -1.04298 -3.14115 -1.08369 3.11267 1.01450 -3.11180 1.08456 -1.01361 3.13017 1.04018 -1.06429 -0.01336 -2.10335 2.07537 0.00004 0.00004 -0.00005 -0.00043 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00007 0.00003 0.00003 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00010 -0.00009 0.00000 0.00009 -0.00003 -0.00003 0.00003 0.00002 -0.00009 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00030 0.00008 0.00008 0.00008 -0.00001 -0.00012 -0.00012 0.00047 -0.00022 -0.00024 0.00053 0.00035 0.00035 -0.00021 -0.00023 -0.00085 0.00000 -0.00013 0.00014 -0.00012 0.00021 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00006 -0.00001 0.00002 0.00005 -0.00002 0.00003 0.00006 -0.00001 0.00001 0.00003 -0.00002 0.00003 0.00006 0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00013 0.00009 0.00002 -0.00009 0.00014 -0.00006 -0.00017 0.00006 0.00000 0.00006 -0.00006 -0.00003 0.00003 -0.00008 0.00003 0.00009 -0.00003 0.00000 0.00019 -0.00021 0.00017 0.00037 -0.00004 -0.00018 0.00001 -0.00039 0.00004 -0.00005 0.00000 -0.00001 -0.00011 -0.00006 0.00010 0.00000 0.00005 -0.00027 -0.00092 0.00038 0.00008 -0.00057 0.00072 0.00002 0.00018 -0.00014 -0.00025 0.00001 -0.00009 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00008 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00012 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00007 0.00024 0.00012 0.00013 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00010 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00034 0.00008 0.00008 -0.00019 -0.00020 -0.00013 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00012 0.00017 0.00016 -0.00024 -0.00023 0.00005 0.00004 0.00003 -0.00001 0.00002 -0.00004 -0.00004 -0.00004 -0.00021 0.00024 0.00000 -0.00029 -0.00032 0.00042 0.00041 -0.00027 -0.00007 -0.00019 0.00004 -0.00011 -0.00010 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00008 -0.00002 -0.00004 -0.00008 -0.00002 -0.00006 -0.00009 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00020 0.00009 0.00014 0.00000 0.00028 -0.00024 -0.00039 -0.00010 0.00003 -0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00004 -0.00002 0.00001 -0.00040 -0.00033 -0.00052 -0.00038 -0.00031 -0.00050 0.00000 0.00006 -0.00017 -0.00058 0.00004 -0.00010 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00006 0.00006 -0.00013 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00006 0.00010 0.00022 0.00015 0.00016 0.00047 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00012 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00017 -0.00001 -0.00001 -0.00008 -0.00008 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00050 0.00015 0.00016 -0.00023 -0.00024 -0.00039 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00006 0.00009 0.00008 -0.00022 -0.00022 0.00034 0.00011 0.00011 0.00007 0.00001 -0.00016 -0.00016 0.00043 -0.00043 0.00000 0.00054 0.00007 0.00004 0.00022 0.00019 -0.00110 -0.00007 -0.00032 0.00018 -0.00023 0.00011 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00005 -0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00003 0.00003 0.00004 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00007 -0.00022 0.00008 -0.00002 -0.00017 0.00012 -0.00011 -0.00026 0.00003 0.00000 0.00007 -0.00007 -0.00003 0.00004 -0.00010 0.00003 0.00010 -0.00004 -0.00005 0.00000 -0.00012 0.00031 0.00037 0.00024 -0.00042 -0.00037 -0.00050 0.00007 -0.00009 -0.00001 0.00000 -0.00016 -0.00008 0.00014 -0.00002 0.00006 -0.00066 -0.00125 -0.00014 -0.00030 -0.00089 0.00023 3.50861 2.83341 2.63778 2.35144 2.92019 2.92039 2.09737 2.09736 2.92037 2.09795 2.09795 2.92439 2.09721 2.09720 2.92148 2.09805 2.09806 2.88630 2.09172 2.09175 2.91785 2.09615 2.09616 2.08941 2.08937 2.09091 2.09092 2.08916 2.88508 2.07903 2.07923 2.02527 1.97428 1.90760 1.90767 1.90762 1.90774 1.85513 1.97668 1.90788 1.90774 1.90669 1.90665 1.85421 1.96674 1.90554 1.90562 1.91308 1.91340 1.85615 1.97704 1.90872 1.90866 1.90569 1.90572 1.85397 1.94482 1.91739 1.91715 1.90791 1.90766 1.86725 1.97121 1.90501 1.90502 1.91231 1.91230 1.85432 1.87224 1.88786 1.88787 1.96165 1.96186 1.88971 1.93677 1.93674 1.94682 1.87791 1.88141 1.88141 2.17276 1.87034 2.24009 1.96059 1.87711 1.87642 1.92027 1.91961 1.90847 -3.14027 -1.02037 1.02276 -0.00226 3.13783 -3.14152 1.01138 -1.01137 -1.01186 3.14104 1.11829 1.01181 -1.11847 -3.14123 3.13992 1.00986 -1.01273 1.01027 -1.11979 3.14080 -1.01344 3.13968 1.11709 3.14109 -1.01223 1.01122 -1.01114 1.11872 -3.14101 1.01034 3.14020 -1.11953 3.14156 1.02444 -1.02498 -1.01582 -3.13294 1.10083 1.01543 -1.10170 3.13207 -3.14149 -1.00979 1.01000 1.01014 -3.14134 -1.12156 -1.00998 1.12172 3.14150 3.13881 1.06593 -1.07137 -1.02174 -3.09461 1.05126 1.01664 -1.05624 3.08964 1.04392 -1.04307 -3.14116 -1.08369 3.11251 1.01442 -3.11166 1.08454 -1.01355 3.12951 1.03893 -1.06443 -0.01366 -2.10424 2.07559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000041 0.006629 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.878745e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 10 12 12 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 29 30 13 31 32 1.8567 1.4993 1.3959 1.2446 1.5453 1.5455 1.1099 1.1099 1.5454 1.1102 1.1102 1.5475 1.1098 1.1098 1.546 1.1102 1.1102 1.5274 1.1069 1.1069 1.5441 1.1092 1.1092 1.1057 1.1057 1.1064 1.1064 1.1055 1.5266 1.1001 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 2 2 2 8 8 26 9 9 9 28 28 29 2 2 3 1 1 1 12 12 31 2 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 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 3 13 13 12 31 32 31 32 32 116.0124 113.1158 109.2987 109.3027 109.2979 109.3044 106.2931 113.2483 109.3155 109.3075 109.2466 109.2449 106.238 112.6762 109.1802 109.1847 109.6157 109.6342 106.3496 113.2737 109.3611 109.3579 109.1886 109.1905 106.2265 111.401 109.8495 109.8355 109.3282 109.3143 107.0079 112.9356 109.149 109.1496 109.5672 109.5665 106.2516 107.2748 108.1609 108.1625 112.4072 112.4188 108.2525 110.9621 110.9607 111.5409 107.596 107.8061 107.806 124.4653 107.1872 128.3474 112.3027 107.5468 107.5084 110.0109 109.975 109.4106 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001 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 12 12 12 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 3 3 2 2 2 2 2 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 9 9 9 9 9 9 12 12 12 12 12 10 10 10 12 12 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 8 26 27 3 13 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 1 31 32 1 31 -179.9202 -58.4447 58.5896 -0.1164 179.7781 -179.9958 57.9489 -57.9485 -57.977 179.9676 64.0703 57.9742 -64.0812 -179.9785 179.9033 57.8601 -58.0268 57.884 -64.1591 179.9539 -58.0677 179.8892 64.0022 179.9705 -57.9982 57.9391 -57.9357 64.0956 -179.9671 57.8883 179.9196 -64.1432 180.0021 58.7084 -58.7312 -58.2009 -179.4946 63.0658 58.1862 -63.1075 179.4529 -179.9943 -57.8606 57.8725 57.8782 -179.9881 -64.255 -57.8694 64.2643 179.9973 179.8434 61.0736 -61.378 -58.5594 -177.3293 60.2191 58.2733 -60.4965 177.0519 59.8078 -59.7584 -179.9748 -62.0909 178.3429 58.1266 -178.2932 62.1406 -58.0757 179.3457 59.5979 -60.9794 -0.7652 -120.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.886869 0.000000 2.942436 2.265545 0.000000 8.764480 4.877631 6.589116 0.000000 10.086254 6.221858 7.701275 1.534631 0.000000 7.570556 3.740565 5.181722 1.534602 2.534725 0.000000 11.299001 7.412187 9.072150 2.535038 1.534449 3.899447 0.000000 6.234938 2.348628 4.174379 2.530399 3.895831 1.532871 5.065436 0.000000 12.611666 8.735952 10.230554 3.901264 2.536897 5.071621 1.535268 6.393823 0.000000 5.093183 1.471239 2.710006 3.879958 5.049632 2.514907 6.376169 1.523595 7.586528 0.000000 13.832955 9.946213 11.575862 5.069212 3.897059 6.394142 2.534180 7.599611 1.527010 8.892766 0.000000 2.668079 1.374519 1.202892 6.169606 7.441422 4.914958 8.701242 3.647576 9.974207 2.425319 11.233290 0.000000 1.765685 2.325303 2.454693 7.144642 8.531077 6.065199 9.668014 4.638170 11.030234 3.711385 12.195858 1.506650 0.000000 8.821034 4.986786 6.835674 1.107402 2.176009 2.177320 2.765514 2.762315 4.194408 4.176692 5.188829 6.308884 7.156264 0.000000 8.818811 4.987243 6.837058 1.107406 2.176011 2.177312 2.765474 2.762446 4.194358 4.176837 5.188809 6.309997 7.157573 1.766173 0.000000 10.216797 6.423743 7.722430 2.177002 1.107238 2.766761 2.175661 4.191725 2.767413 5.170478 4.189354 7.567806 8.732198 3.093795 2.540174 0.000000 10.218755 6.423423 7.721257 2.177001 1.107235 2.766811 2.175660 4.191668 2.767447 5.170407 4.189325 7.566920 8.731158 2.540141 3.093797 1.766063 0.000000 7.747051 4.067574 5.212214 2.175547 2.764457 1.107901 4.191993 2.177529 5.189419 2.749850 6.575026 5.103715 6.344250 2.539606 3.093941 3.088945 2.533618 0.000000 7.744341 4.067946 5.213923 2.175542 2.764600 1.107903 4.192051 2.177515 5.189526 2.749944 6.575121 5.104931 6.345528 3.093942 2.539455 2.533719 3.089257 1.768377 0.000000 11.342483 7.486144 9.255133 2.768112 2.177543 4.195744 1.107000 5.186729 2.175176 6.562464 2.765368 8.802684 9.678875 3.090192 2.536155 2.540742 3.093876 4.735425 4.393578 0.000000 11.344283 7.485907 9.254182 2.768146 2.177544 4.195799 1.106998 5.186719 2.175178 6.562436 2.765289 8.801957 9.677977 2.536238 3.090180 3.093877 2.540718 4.393659 4.735526 1.764809 0.000000 6.298692 2.557191 4.547092 2.773886 4.202816 2.185904 5.196989 1.109058 6.589648 2.166354 7.692402 3.869362 4.645043 3.094788 2.542925 4.404642 4.744689 3.102811 2.551701 5.079073 5.376468 0.000000 6.302081 2.556654 4.545267 2.773807 4.202681 2.185919 5.196858 1.109058 6.589507 2.166346 7.692238 3.867851 4.643344 2.542697 3.094864 4.744622 4.404419 2.551826 3.102812 5.376373 5.078928 1.762036 0.000000 12.718176 8.880996 10.245932 4.196328 2.768844 5.192025 2.177244 6.578701 1.107662 7.667841 2.167677 10.068517 11.186014 4.394832 4.736581 3.091463 2.537032 5.070650 5.370095 3.093070 2.539379 6.948278 6.720331 0.000000 12.716639 8.881262 10.246883 4.196353 2.768922 5.192062 2.177240 6.578771 1.107663 7.667947 2.167679 10.069229 11.186852 4.736648 4.394769 2.537078 3.091644 5.369994 5.070796 2.539299 3.093069 6.720527 6.948211 1.767239 0.000000 5.237647 2.090720 2.668656 4.262811 5.273517 2.843714 6.657443 2.212267 7.772880 1.102941 9.126117 2.680743 4.042400 4.450057 4.795049 5.459376 5.159075 2.625659 3.176026 7.011440 6.780425 3.113704 2.552309 7.696028 7.900685 0.000000 5.232560 2.090511 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7.776515 2.182189 10.218073 11.403983 4.442440 4.784481 3.130999 2.578470 5.154339 5.453637 3.093440 2.533363 7.042375 6.812569 0.000000 13.022991 9.064191 10.359955 4.249899 2.807840 5.276191 2.178424 6.681632 1.109218 7.777552 2.182183 10.220601 11.408224 4.784505 4.443345 2.579016 3.130545 5.451681 5.156529 2.533281 3.093469 6.815917 7.041956 1.774647 0.000000 5.414720 2.122255 2.719835 4.270170 5.300752 2.830866 6.707153 2.200639 7.843762 1.105676 9.218868 2.707570 4.090428 4.458646 4.802499 5.481754 5.183120 2.607272 3.158719 7.060433 6.830846 3.103037 2.538348 7.761586 7.964313 0.000000 5.411424 2.122259 2.720426 4.272015 5.304373 2.833449 6.710131 2.200763 7.847917 1.105653 9.222507 2.708636 4.093484 4.803099 4.459706 5.187884 5.485798 3.162538 2.610391 6.833605 7.062113 2.536940 3.102913 7.968460 7.766894 1.791863 0.000000 14.290455 10.264423 11.931853 5.314689 4.282680 6.719681 2.842356 7.849687 2.197941 9.196933 1.106433 11.560501 12.538996 5.198093 5.495021 4.813194 4.471289 6.838471 7.067836 3.163946 2.614978 7.984794 7.782102 2.547891 3.108279 9.344875 9.517654 0.000000 14.291615 10.265974 11.932949 5.314547 4.282459 6.719626 2.841950 7.850212 2.197925 9.197422 1.106435 11.562322 12.542388 5.494575 5.198288 4.471445 4.812705 7.066387 6.839470 2.614567 3.163239 7.784032 7.984413 3.108281 2.548187 9.514623 9.348148 1.785652 0.000000 15.119209 11.097313 12.566688 6.097057 4.780135 7.357378 3.539454 8.662505 2.204524 9.896861 1.105480 12.330731 13.428204 6.264379 6.264692 4.937561 4.937283 7.457296 7.458986 3.818100 3.818293 8.792283 8.790661 2.530638 2.530309 10.036718 10.040886 1.787273 1.787273 0.000000 2.426732 2.610269 3.194201 7.342117 8.768686 6.308683 9.884015 4.846469 11.285391 4.037952 12.436314 2.165665 1.100097 7.421052 7.211053 8.906510 9.077211 6.733635 6.499366 9.789603 9.944609 4.635989 4.960064 11.523334 11.389971 4.617377 4.260830 12.525294 12.401423 13.409578 0.000000 2.426265 2.620814 3.186160 7.351977 8.775333 6.315401 9.892923 4.857296 11.291826 4.043458 12.444539 2.165287 1.100201 7.215383 7.440958 9.088292 8.904415 6.496511 6.744282 9.961776 9.793764 4.982291 4.641310 11.389057 11.533784 4.256785 4.624944 12.406263 12.539560 13.416394 1.795864 0.000000 4.8403236 0.1126943 0.1108255 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 7260 NPrTT= 35309 LenC2= 5805 LenP2D= 18552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.81584970845 -1001.83786311443 -0.022013405980 -1002.05339000774 -0.215526893311 -1001.23027575684 0.823114250902 -1002.07123328606 -0.840957529214 -1002.16198290950 -0.090749623446 -1002.16327620377 -0.001293294273 -1002.16339544177 -0.000119237992 -1002.16340861278 -0.000013171017 -1002.16360323645 -0.000194623666 -1002.16360320114 0.000000035308 -1002.16360333193 -0.000000130790 -1002.16360341235 -0.000000080423 -1002.16360344681 -0.000000034453 -1002.16360344785 -0.000000001038 -1002.16360344785 -0.000000000006 -1002.16360344785 0.000000000001 -1002.16360345 17 9.987239546432e+02 -4.018549675117e+03 1.186783876846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39065079e+00 7.20625536e-01 3.30937666e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 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 -0.041429079 -0.007820960 -0.000186276 0.000215652 0.017135925 0.000046213 -0.019308284 -0.065948335 -0.000135860 -0.000033785 -0.005625511 -0.000028751 0.000028954 0.005886859 0.000023216 0.000016571 0.003693733 0.000009698 0.001300639 -0.005654934 -0.000030509 0.000951169 -0.003619155 -0.000035540 0.001126428 0.000306475 -0.000003992 0.001506720 0.007999109 0.000063699 0.006075998 -0.001958878 -0.000034584 0.019371347 0.051087801 0.000111576 0.019035416 0.022963429 0.000328705 -0.000108059 -0.000234500 0.001826777 -0.000116620 -0.000222976 -0.001828290 -0.000041380 0.000080127 -0.001930135 -0.000031226 0.000066093 0.001935513 0.000328923 0.000181982 0.001406190 0.000326050 0.000189143 -0.001402451 -0.000018244 0.000050260 -0.002168335 -0.000006650 0.000034998 0.002167702 -0.000425273 -0.003071834 -0.000714421 -0.000419683 -0.003080844 0.000689945 -0.000907300 0.000030700 0.001181741 -0.000916595 0.000037001 -0.001169888 0.003213661 -0.003061892 0.000003980 0.003210689 -0.003065407 -0.000065151 -0.000660102 0.003706883 0.005713367 -0.000711621 0.003763784 -0.005668408 0.006299435 -0.003051305 -0.000043515 0.001072892 -0.005487484 0.004606535 0.001053358 -0.005310285 -0.004668753 0.065948335 0.010821719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.17442536025 -1002.17451776290 -0.000092402650 -1002.17451838950 -0.000000626601 -1002.17475290346 -0.000234513952 -1002.17474932333 0.000003580130 -1002.17475318045 -0.000003857124 -1002.17475329436 -0.000000113911 -1002.17475331791 -0.000000023544 -1002.17475331847 -0.000000000562 -1002.17475331849 -0.000000000019 -1002.17475331848 0.000000000007 -1002.17475332 11 9.980959502950e+02 -3.986132343919e+03 1.170943529228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -100.696824 -18.816753 -18.774720 -10.044189 -9.975070 -9.962578 -9.906722 -9.902810 -9.895647 -9.891503 -9.890128 -9.889051 -9.880963 -9.175416 -7.001956 -6.987030 -6.986969 -1.019796 -0.944209 -0.784862 -0.743047 -0.720777 -0.692000 -0.663801 -0.630952 -0.586520 -0.543467 -0.527385 -0.513874 -0.510761 -0.462058 -0.458276 -0.438791 -0.422812 -0.416018 -0.398957 -0.384557 -0.381441 -0.371209 -0.370122 -0.359798 -0.348419 -0.330369 -0.328161 -0.323036 -0.311193 -0.299096 -0.298612 -0.284564 -0.283435 -0.276163 -0.269754 -0.269246 -0.260356 -0.256885 -0.240639 -0.057531 -0.034952 0.051523 0.074128 0.077137 0.087014 0.088986 0.098859 0.111483 0.121336 0.130859 0.132605 0.144911 0.150098 0.151522 0.154043 0.160384 0.169877 0.170842 0.176396 0.180622 0.183550 0.190068 0.193652 0.202829 0.205722 0.215204 0.224086 0.233407 0.235391 0.240057 0.244576 0.258729 0.269798 0.276065 0.276772 0.285785 0.294690 0.301487 0.303641 0.312314 0.316080 0.322995 0.337921 0.347292 0.363464 0.367420 0.369181 0.404980 0.427559 0.429011 0.442205 0.469948 0.480060 0.486949 0.492063 0.494084 0.499196 0.515752 0.538057 0.559246 0.602035 0.621019 0.643037 0.661302 0.709616 0.726856 0.732339 0.778323 0.826193 0.832261 0.860837 0.864980 0.873345 0.912413 0.927393 0.932521 0.959495 0.967212 0.973588 0.986054 1.005806 1.009001 1.038818 1.056268 1.082499 1.089796 1.103823 1.104847 1.107983 1.139570 1.155964 1.159112 1.164225 1.182550 1.217038 1.243250 1.245207 1.301176 1.400003 1.517958 1.627888 1.706898 5.893826 5.903376 5.913387 8.654978 22.354864 22.468727 22.527507 22.558856 22.571973 22.607432 22.637191 22.658862 22.672783 22.682956 41.490073 41.514791 217.528084 137.017134 29.115889 29.117036 15.957566 15.956121 15.958960 15.957124 15.958280 15.958143 15.958147 15.958967 15.958262 15.957714 21.398396 20.478814 20.498282 20.498296 2.492772 2.818861 2.398126 1.410557 1.426859 1.592141 1.807250 1.657674 1.601543 1.469118 1.346525 1.206444 1.750642 1.523176 1.087624 0.926185 0.894568 2.140637 0.988343 1.285121 1.445398 1.873595 1.205736 1.245500 1.349147 1.359749 1.595985 1.187206 1.756733 1.118283 1.199718 1.049071 1.178298 1.023515 1.536866 2.219632 2.397531 2.348115 2.430600 2.281805 2.608207 2.121219 1.180018 0.996569 0.957279 1.237632 1.113671 1.063112 1.174688 1.232845 1.648638 0.895992 1.154562 1.322571 1.281753 1.357700 1.384715 1.056353 0.930135 1.711284 1.273793 1.093419 1.196759 1.627415 1.375034 1.259286 1.570778 1.421906 1.472586 1.513331 1.268636 1.416997 1.848100 1.412980 1.238944 1.094063 1.084926 1.441096 1.051206 1.811367 1.782405 1.277758 2.183396 1.806769 1.760705 1.556472 1.372798 2.100188 1.378455 2.308256 2.249229 2.304676 2.730174 2.749532 3.008534 1.186982 2.614845 2.520707 1.108327 2.198909 2.845205 2.299912 2.553121 2.890439 2.892078 2.141042 3.021421 2.462726 2.706731 3.057583 2.981789 2.896247 3.071555 3.067020 3.000080 3.067964 3.110243 3.105970 2.377990 3.032483 3.087063 3.101837 2.460283 2.572479 2.574067 2.619869 2.684408 2.931102 2.716900 2.560838 2.545157 2.545280 2.578449 2.574811 2.634251 2.976065 2.864723 2.725034 2.800080 2.851148 5.075993 5.150992 16.519037 16.530574 16.558298 34.760805 57.406581 57.413063 57.411752 57.387100 57.410473 57.405806 57.394419 57.380721 57.376054 57.371699 105.850275 105.843042 561.714274 9.980959502950D+02 PT889.100S Sat Jan 6 10:29:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O 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 0.026690 -0.252087 -0.184889 -0.386475 -0.380197 -0.392690 -0.359814 -0.391947 -0.359410 -0.306007 -0.708976 0.336487 -0.739021 0.199992 0.200003 0.196021 0.196020 0.201097 0.201093 0.192605 0.192597 0.216106 0.216057 0.197192 0.197194 0.234831 0.234807 0.213300 0.213301 0.219113 0.288532 0.288476 0.00000 -9.96258 -9.90672 -9.90281 -9.89565 -9.89150 -9.89013 -9.88905 -9.88096 -9.17542 -7.00196 -6.98703 -6.98697 -1.01980 -0.94421 -0.78486 -0.74305 -0.72078 -0.69200 -0.66380 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|32 H 1S|2S 0.74384 1.22403 0.97409 1.01214 1.08724 0.92220 1.78303 1.80065 1.80352 0.22921 0.22768 0.22764 0.66892 0.89463 0.92924 0.58790 0.91813 0.98123 1.13242 0.85928 0.95201 0.89532 0.97611 1.17878 1.25708 0.15491 0.39371 0.46683 1.13256 0.85912 0.98125 0.85378 1.30657 1.05932 1.00353 0.43242 0.20886 0.37213 1.17431 0.81422 0.72386 0.61956 0.85651 0.87806 0.91722 0.04582 0.14021 0.20735 1.17431 0.81422 0.72376 0.61897 0.85867 0.87787 0.91537 0.04600 0.14222 0.19975 1.17430 0.81424 0.72275 0.62281 0.85366 0.88017 0.91961 0.05672 0.13945 0.19542 1.17432 0.81424 0.72493 0.61207 0.85805 0.87699 0.91450 0.03973 0.13885 0.19914 1.17427 0.81421 0.72449 0.61829 0.85207 0.88442 0.93355 0.05083 0.12951 0.21121 1.17431 0.81428 0.72447 0.60738 0.85248 0.87952 0.91695 0.04755 0.14154 0.19787 1.17445 0.81413 0.74900 0.62580 0.74714 0.84608 0.97779 0.02666 0.09607 0.22607 1.17426 0.81436 0.72495 0.68448 0.88368 0.89915 0.91617 0.16797 0.19804 0.23218 1.17464 0.81409 0.81013 0.19225 0.82862 0.88190 0.72752 0.01402 0.04947 0.15866 1.17434 0.81411 0.72448 0.84293 0.73257 0.90668 0.99007 0.07533 0.17864 0.25423 0.51356 0.29141 0.51356 0.29129 0.51348 0.29553 0.51348 0.29560 0.51324 0.29016 0.51324 0.29004 0.51348 0.29789 0.51348 0.29793 0.51207 0.27341 0.51205 0.27357 0.51413 0.29036 0.51413 0.29036 0.51270 0.25475 0.51269 0.25461 0.51092 0.27918 0.51092 0.27919 0.51133 0.27221 0.50362 0.20647 0.50359 0.20649 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O 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 -0.015302 -0.266441 -0.209537 -0.377122 -0.371126 -0.379140 -0.352823 -0.392849 -0.356352 -0.283209 -0.695253 0.348705 -0.693391 0.195028 0.195150 0.190988 0.190919 0.196602 0.196717 0.188628 0.188589 0.214513 0.214379 0.195502 0.195507 0.232554 0.232697 0.209893 0.209891 0.216455 0.289907 0.289920 0.00000 1.53662871e+00 7.80863032e-01 5.11499741e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9057 1.9848 0.0130 4.3811 -114.1501 -90.5888 -85.1568 -12.0890 -0.0257 0.0660 -17.5182 6.0431 11.4751 -12.0890 -0.0257 0.0660 249.7631 -3.9467 -1.8940 31.9728 47.4338 -0.8521 21.2437 -2.6386 -0.7177 -0.3731 -12963.0069 -356.0577 -144.1619 -191.2083 28.9886 29.4750 -0.9834 24.4076 -0.6817 -2043.1795 -1931.5601 -71.5911 1.5274 8.6011 19.3091 0 -1002.1747533 2.997E-9 7.435E-5 -13.0243335,4.4928991,8.5314344,-8.9878765,-0.0191018,0.0491015 C01 [X(C10H19Cl1O2)] 1.5366287 0.780863 0.005115 @ 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-0.000014609 0.000015004 0.000013058 0.000019741 0.000015076 0.000012596 -0.000019547 0.000037244 -0.000005002 0.000000468 0.000010210 0.000084292 0.000020807 0.000009818 0.000077159 -0.000013737 187.55879999999996 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228762 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9758.inp" -scrdir="/scratch/" chk=000228762-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 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 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 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 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| 0.000476 0.000075 0.041706 0.006379 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.269415e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.9180949829 176 400 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037301 0.000000 3.093679 2.337569 0.000000 9.045800 5.011559 6.690301 0.000000 10.362424 6.366825 7.794395 1.545278 0.000000 7.792555 3.832642 5.242593 1.545457 2.579044 0.000000 11.626613 7.592388 9.203455 2.580949 1.545383 3.962513 0.000000 6.471839 2.437401 4.268417 2.574353 3.958898 1.547518 5.155295 0.000000 12.938987 8.929899 10.362313 3.964520 2.581926 5.160969 1.545997 6.503531 0.000000 5.271198 1.499342 2.776504 3.924896 5.119228 2.540190 6.467610 1.527358 7.701149 0.000000 14.202424 10.168134 11.742081 5.156798 3.960268 6.502575 2.575854 7.731133 1.544129 9.027638 0.000000 2.815856 1.395943 1.244635 6.289864 7.561602 4.985741 8.863689 3.733648 10.142045 2.456118 11.435970 0.000000 1.856673 2.353420 2.497464 7.332306 8.715950 6.185541 9.907708 4.768526 11.271647 3.761118 12.479984 1.526600 0.000000 9.119712 5.123112 6.953180 1.109874 2.180216 2.180362 2.810137 2.800022 4.252657 4.216108 5.274553 6.442218 7.362002 0.000000 9.121406 5.126154 6.954987 1.109865 2.180260 2.180439 2.810174 2.801572 4.253012 4.217179 5.274887 6.445397 7.367650 1.776173 0.000000 10.470744 6.557845 7.795050 2.180658 1.110176 2.807834 2.179857 4.249627 2.810080 5.237728 4.249053 7.670502 8.895595 3.095971 2.535942 0.000000 10.469149 6.555342 7.793364 2.180555 1.110178 2.807705 2.179835 4.248481 2.809683 5.236775 4.248722 7.667723 8.890784 2.535694 3.095927 1.776025 0.000000 7.937019 4.141096 5.244177 2.178770 2.804901 1.109786 4.247384 2.186217 5.275481 2.772344 6.679097 5.148325 6.432516 2.534342 3.094565 3.128639 2.575869 0.000000 7.937263 4.143012 5.245381 2.178825 2.806280 1.109780 4.248370 2.186450 5.277231 2.772513 6.680560 5.150676 6.437093 3.094551 2.533432 2.577514 3.130685 1.776691 0.000000 11.688164 7.671054 9.400185 2.811453 2.181381 4.252797 1.110231 5.274851 2.179683 6.651525 2.801680 8.977310 9.936481 3.135434 2.583727 2.536166 3.096288 4.784271 4.442814 0.000000 11.686260 7.668434 9.398435 2.810944 2.181343 4.252398 1.110235 5.273459 2.179710 6.650387 2.801641 8.974497 9.931661 2.583126 3.134666 3.096277 2.536419 4.442314 4.784791 1.775980 0.000000 6.566045 2.655437 4.660968 2.814486 4.256743 2.187048 5.285257 1.106860 6.693790 2.162648 7.821905 3.979137 4.812558 3.136023 2.585743 4.450515 4.791037 3.102347 2.542595 5.169469 5.464849 0.000000 6.566007 2.652832 4.659589 2.814452 4.255627 2.186877 5.284374 1.106873 6.692203 2.162479 7.820530 3.976291 4.806812 2.584020 3.138532 4.791063 4.447467 2.541841 3.102392 5.466198 5.167143 1.779615 0.000000 13.021228 9.061924 10.358292 4.249520 2.807735 5.275799 2.178414 6.680485 1.109215 7.776515 2.182189 10.218072 11.403982 4.442440 4.784481 3.130998 2.578470 5.154339 5.453637 3.093439 2.533363 7.042374 6.812569 0.000000 13.022991 9.064191 10.359955 4.249899 2.807840 5.276191 2.178425 6.681632 1.109218 7.777553 2.182182 10.220602 11.408224 4.784505 4.443346 2.579016 3.130545 5.451682 5.156530 2.533282 3.093468 6.815917 7.041956 1.774646 0.000000 5.414720 2.122255 2.719835 4.270169 5.300753 2.830866 6.707153 2.200639 7.843762 1.105676 9.218868 2.707571 4.090428 4.458646 4.802499 5.481754 5.183120 2.607272 3.158719 7.060433 6.830846 3.103037 2.538347 7.761586 7.964313 0.000000 5.411424 2.122259 2.720427 4.272014 5.304372 2.833449 6.710130 2.200763 7.847917 1.105653 9.222507 2.708636 4.093484 4.803099 4.459705 5.187884 5.485797 3.162538 2.610390 6.833604 7.062113 2.536940 3.102913 7.968459 7.766894 1.791864 0.000000 14.290455 10.264423 11.931853 5.314690 4.282679 6.719680 2.842356 7.849686 2.197941 9.196932 1.106434 11.560501 12.538996 5.198092 5.495021 4.813194 4.471288 6.838471 7.067836 3.163946 2.614977 7.984794 7.782102 2.547891 3.108278 9.344875 9.517653 0.000000 14.291615 10.265975 11.932949 5.314547 4.282459 6.719626 2.841951 7.850212 2.197925 9.197423 1.106435 11.562323 12.542389 5.494575 5.198289 4.471445 4.812705 7.066388 6.839471 2.614567 3.163238 7.784032 7.984414 3.108281 2.548187 9.514623 9.348148 1.785652 0.000000 15.119208 11.097313 12.566688 6.097057 4.780134 7.357378 3.539454 8.662504 2.204523 9.896861 1.105480 12.330731 13.428204 6.264378 6.264692 4.937561 4.937283 7.457296 7.458987 3.818099 3.818293 8.792282 8.790661 2.530638 2.530308 10.036718 10.040886 1.787273 1.787273 0.000000 2.426732 2.610269 3.194201 7.342117 8.768686 6.308683 9.884014 4.846469 11.285390 4.037952 12.436313 2.165665 1.100097 7.421052 7.211052 8.906510 9.077211 6.733635 6.499365 9.789602 9.944609 4.635989 4.960064 11.523333 11.389972 4.617377 4.260829 12.525293 12.401423 13.409577 0.000000 2.426266 2.620814 3.186161 7.351977 8.775333 6.315402 9.892922 4.857297 11.291826 4.043458 12.444539 2.165287 1.100202 7.215384 7.440958 9.088292 8.904414 6.496511 6.744282 9.961776 9.793764 4.982291 4.641309 11.389057 11.533785 4.256785 4.624944 12.406262 12.539560 13.416393 1.795865 0.000000 C10H19ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,9,7,5,4,6,8,10,13,12,1,3,2/CRV:10.3,12.1/rA:32ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8;s9;s2s3;s1s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.8403232 0.1126943 0.1108255 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= 7260 NPrTT= 35309 LenC2= 5805 LenP2D= 18552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.83377921603 -1001.81092618218 0.022853033848 -1002.02584250775 -0.214916325573 -1001.34236590257 0.683476605186 -1002.11707874995 -0.774712847379 -1002.17097641277 -0.053897662824 -1002.17405351920 -0.003077106426 -1002.17449892768 -0.000445408486 -1002.17451361826 -0.000014690574 -1002.17475789719 -0.000244278937 -1002.17475787175 0.000000025442 -1002.17475799432 -0.000000122571 -1002.17475804041 -0.000000046090 -1002.17475805711 -0.000000016695 -1002.17475805844 -0.000000001329 -1002.17475805849 -0.000000000053 -1002.17475805851 -0.000000000016 -1002.17475806 17 9.980959317408e+02 -3.986132270755e+03 1.170943485973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095667. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.79D-15 1.01D-09 XBig12= 1.37D+02 4.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.79D-15 1.01D-09 XBig12= 3.24D+01 1.84D+00. 96 vectors produced by pass 2 Test12= 6.79D-15 1.01D-09 XBig12= 1.44D-01 9.11D-02. 94 vectors produced by pass 3 Test12= 6.79D-15 1.01D-09 XBig12= 1.92D-04 2.03D-03. 43 vectors produced by pass 4 Test12= 6.79D-15 1.01D-09 XBig12= 2.41D-08 2.45D-05. 6 vectors produced by pass 5 Test12= 6.79D-15 1.01D-09 XBig12= 2.95D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.01D-09 XBig12= 5.87D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.764 4.581 107.620 -0.051 -0.042 90.511 216.747 18.610 196.180 -0.121 -0.094 153.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.100S Sat Jan 6 10:34:20 2018 -100.69682 -18.81675 -18.77472 -10.04419 -9.97507 -9.96258 -9.90672 -9.90281 -9.89565 -9.89150 -9.89013 -9.88905 -9.88096 -9.17542 -7.00196 -6.98703 -6.98697 -1.01980 -0.94421 -0.78486 -0.74305 -0.72078 -0.69200 -0.66380 -0.63095 -0.58652 -0.54347 -0.52739 -0.51387 -0.51076 -0.46206 -0.45828 -0.43879 -0.42281 -0.41602 -0.39896 -0.38456 -0.38144 -0.37121 -0.37012 -0.35980 -0.34842 -0.33037 -0.32816 -0.32304 -0.31119 -0.29910 -0.29861 -0.28456 -0.28344 -0.27616 -0.26975 -0.26925 -0.26036 -0.25689 -0.24064 -0.05753 -0.03495 0.05152 0.07413 0.07714 0.08701 0.08899 0.09886 0.11148 0.12134 0.13086 0.13260 0.14491 0.15010 0.15152 0.15404 0.16038 0.16988 0.17084 0.17640 0.18062 0.18355 0.19007 0.19365 0.20283 0.20572 0.21520 0.22409 0.23341 0.23539 0.24006 0.24457 0.25873 0.26980 0.27607 0.27677 0.28578 0.29469 0.30149 0.30364 0.31231 0.31608 0.32299 0.33792 0.34729 0.36346 0.36742 0.36918 0.40498 0.42756 0.42901 0.44221 0.46995 0.48006 0.48695 0.49206 0.49409 0.49920 0.51575 0.53806 0.55925 0.60203 0.62102 0.64304 0.66130 0.70962 0.72685 0.73234 0.77832 0.82619 0.83226 0.86084 0.86498 0.87335 0.91241 0.92739 0.93252 0.95949 0.96721 0.97359 0.98605 1.00581 1.00900 1.03882 1.05627 1.08250 1.08980 1.10382 1.10485 1.10798 1.13957 1.15596 1.15911 1.16422 1.18255 1.21704 1.24325 1.24521 1.30118 1.40000 1.51796 1.62789 1.70690 5.89383 5.90338 5.91339 8.65498 22.35486 22.46873 22.52751 22.55886 22.57197 22.60743 22.63719 22.65886 22.67278 22.68296 41.49007 41.51479 217.52808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O 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 -0.015301 -0.266442 -0.209537 -0.377121 -0.371128 -0.379139 -0.352818 -0.392850 -0.356360 -0.283206 -0.695251 0.348700 -0.693385 0.195028 0.195149 0.190989 0.190919 0.196601 0.196717 0.188628 0.188589 0.214513 0.214379 0.195503 0.195509 0.232554 0.232695 0.209893 0.209891 0.216456 0.289906 0.289918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.015301 -0.266442 -0.209537 0.013057 0.010780 0.014179 0.024399 0.036043 0.034653 0.182042 -0.059011 0.348700 -0.113562 0.00000 -1.52838284e+00 -7.96871660e-01 6.81654341e-03 1.78764043e+02 4.58069097e+00 1.07620310e+02 -5.08319012e-02 -4.15643212e-02 9.05109324e+01 -13.8453 -3.4535 0.0005 0.0006 0.0016 5.1053 21.9101 22.5593 31.1151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1913 22.0859 31.1141 49.4503 55.1478 87.2058 90.3829 104.4489 135.0735 149.7577 161.5041 166.0177 174.4283 224.9829 231.3674 294.3397 335.1281 402.8364 461.1680 488.0725 539.4596 651.2536 724.4495 731.5786 737.0211 753.7643 794.9053 859.6310 860.9002 888.6531 915.4454 936.3644 939.9550 995.1292 1012.7065 1021.8807 1047.6177 1077.4514 1080.1727 1086.9745 1117.8798 1125.7879 1148.6637 1150.6390 1188.7857 1222.1318 1224.0588 1259.7996 1264.5179 1278.9518 1280.6787 1285.4751 1297.4702 1299.5435 1303.6666 1337.4699 1354.9101 1358.0228 1372.8429 1389.3773 1422.7884 1463.3245 1464.2142 1468.4724 1470.1137 1475.4767 1476.4389 1481.6057 1487.9533 1491.4676 1669.8972 2953.0310 2955.1152 2958.8712 2965.7692 2970.8578 2973.2162 2987.8622 2992.6509 2996.4307 3004.8584 3008.6476 3024.8814 3039.3283 3050.3098 3059.6440 3069.6992 3072.5971 3079.9770 3135.1928 4.2839 4.8981 5.2237 2.4206 2.8514 4.8536 1.6898 2.5338 1.8256 2.1675 6.1667 4.4768 2.6660 1.1363 6.6997 4.1256 4.5896 3.6095 3.7108 3.3491 2.9124 7.0157 1.0615 1.0795 6.7292 1.1064 1.1620 8.6852 1.2074 1.9335 1.8011 6.7217 1.1992 4.5994 1.1158 3.6496 3.2465 2.4746 2.3080 2.4207 3.4734 2.9585 1.1881 1.3233 1.6618 1.2818 1.3844 1.2473 1.2916 1.1091 1.4278 1.0566 1.1213 1.0919 1.3313 1.4068 1.5955 1.6153 1.5347 1.2169 1.0866 1.0714 1.0737 1.0692 1.0804 1.0756 1.0423 1.0806 1.0898 1.0979 10.6666 1.0588 1.0588 1.0591 1.0592 1.0588 1.0365 1.0968 1.0598 1.0992 1.0566 1.1021 1.1041 1.1044 1.1045 1.0570 1.1007 1.0993 1.1083 1.1074 0.0004 0.0014 0.0030 0.0035 0.0051 0.0217 0.0081 0.0163 0.0196 0.0286 0.0948 0.0727 0.0478 0.0339 0.2113 0.2106 0.3037 0.3451 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