Gaussian 09 GINC-KIMIK2026 CBGUSER 000242680 EM64L-G09RevD.01 16-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 221.5981999999999 0 1 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1055.inp" -scrdir="/scratch/" chk=000242680.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 000242680 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 7 8 10 5 6 9 17 7 18 19 8 20 21 22 23 24 25 11 26 27 28 12 13 14 29 15 30 16 31 16 32 1.7251 1.212 1.5008 1.5003 1.4938 1.5377 1.5396 1.5264 1.1183 1.5354 1.1056 1.1116 1.5373 1.1106 1.105 1.1126 1.1109 1.1108 1.1125 1.5009 1.1023 1.1021 1.0995 1.402 1.405 1.397 1.0916 1.3966 1.095 1.3975 1.0897 1.3967 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 4 3 3 3 26 26 27 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 4 11 11 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 111.0235 110.2285 110.203 109.2912 110.7426 108.8698 109.9069 109.3939 108.611 110.9882 110.544 109.4265 110.2562 109.8585 105.6272 110.5216 109.5672 111.0548 109.1187 109.8825 106.6008 109.9642 107.5074 112.9838 109.179 110.1689 106.8987 109.6934 113.0883 107.6188 110.1409 109.2272 106.9471 122.3846 120.3162 117.2964 108.8887 108.9816 115.1817 106.6875 108.3555 108.4177 122.2632 117.8368 119.8913 120.327 120.3069 119.365 120.4467 119.2722 120.2797 118.6519 120.7412 120.6069 118.4987 120.7391 120.7614 118.8573 118.9646 122.178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 4 4 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 22 23 5 22 23 6 24 25 6 24 25 26 27 28 26 27 28 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 11 2 11 2 11 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 14 -59.4839 -178.2404 64.0575 178.1098 59.3533 -58.3488 60.1323 -63.2447 178.8606 -177.4466 59.1764 -58.7182 -60.5259 -176.543 61.3892 176.5861 60.569 -61.4988 -55.9644 -178.6327 65.4415 -177.1836 60.1482 -55.7777 63.4702 -59.198 -175.1239 56.4899 -63.7883 178.7126 178.2147 57.9365 -59.5626 -62.6204 177.1014 59.6023 8.0142 -172.5897 -112.8406 66.5555 127.5161 -53.0878 57.4601 175.1847 -67.7099 -179.7053 -61.9807 55.1247 -63.692 54.0326 171.138 -58.6519 66.4414 -176.3822 61.8945 -173.0122 -55.8358 178.4402 -56.4664 60.71 -153.2667 25.6594 27.324 -153.7499 179.5125 -0.1113 0.6079 -179.016 -179.8956 -0.3124 -0.943 178.6402 0.064 -179.831 179.6913 -0.2036 0.5902 -179.7275 -178.9888 0.6935 179.6962 -0.4223 -0.4088 179.4728 179.9772 0.0958 0.295 -179.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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= 8778 NPrTT= 43748 LenC2= 7774 LenP2D= 25556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00451 0.00494 0.00508 0.00742 0.00984 0.01445 0.01752 0.02042 0.02071 0.02093 0.02109 0.02123 0.02127 0.02129 0.02133 0.02201 0.02939 0.03646 0.03887 0.04267 0.04486 0.04867 0.04979 0.05408 0.05560 0.05824 0.06165 0.06835 0.07242 0.07266 0.07970 0.07987 0.08670 0.08913 0.09024 0.09362 0.12334 0.13608 0.15284 0.15768 0.15853 0.15989 0.16000 0.16002 0.16005 0.16017 0.16160 0.18185 0.20001 0.20380 0.22003 0.23611 0.24581 0.25000 0.25015 0.25768 0.27556 0.27782 0.28446 0.28820 0.29792 0.29956 0.31362 0.31660 0.31758 0.32328 0.32360 0.32425 0.32507 0.32537 0.32716 0.33030 0.33073 0.33232 0.33441 0.33623 0.33780 0.33913 0.34276 0.34793 0.34844 0.35418 0.41609 0.41955 0.45545 0.45977 0.46111 0.48384 0.86546 RFO step: Lambda=-3.82872945D-07. 1 2 0.00105705 0.00000050 0.00000039 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.43955 2.39520 2.79982 2.79364 2.78660 2.91944 2.95335 2.89605 2.09870 2.91094 2.09076 2.08542 2.91288 2.08983 2.09066 2.09031 2.12555 2.12646 2.09096 2.85059 2.08780 2.08812 2.11754 2.68618 2.68746 2.66670 2.06804 2.65952 2.06901 2.66241 2.06671 2.66602 2.06658 1.94812 1.96175 1.96157 1.90291 1.95837 1.89622 1.91824 1.87815 1.90811 1.93188 1.92346 1.90492 1.91460 1.91691 1.87108 1.92447 1.89993 1.93994 1.90212 1.91270 1.88382 1.94313 1.88947 1.93862 1.91326 1.90918 1.86850 1.93888 1.94483 1.89307 1.90324 1.91199 1.87039 2.10728 2.08845 2.08703 1.91382 1.91574 1.97850 1.88471 1.88373 1.88478 2.15305 2.05848 2.07164 2.11002 2.10644 2.06670 2.11533 2.05904 2.10881 2.07195 2.11066 2.10057 2.06873 2.11282 2.10163 2.07661 2.07788 2.12870 -1.02017 -3.12437 1.11210 3.04056 0.93636 -1.11035 1.02676 -1.09927 3.12912 -3.03387 1.12329 -0.93152 -1.00388 -3.07161 1.10248 3.06403 0.99630 -1.11279 -0.95856 -3.07963 1.15319 -3.08774 1.07437 -0.97600 1.08362 -1.03745 -3.08782 0.96318 -1.12261 3.08793 3.11644 1.03065 -1.04199 -1.09046 3.10694 1.03430 0.37455 -2.79846 -1.74587 1.36430 2.47951 -0.69351 0.99283 3.08298 -1.15637 3.11911 -1.07392 0.96991 -1.11179 0.97836 3.02219 -1.00071 1.14938 -3.09184 1.08375 -3.04934 -1.00739 -3.14152 -0.99143 1.05053 -3.08650 0.05134 0.08618 -3.05917 3.13866 0.00472 0.00085 -3.13309 -3.13926 0.00090 -0.00124 3.13892 0.00059 -3.13928 3.13470 -0.00516 0.00017 3.14137 -3.13995 0.00125 3.14077 -0.00172 -0.00254 3.13816 -3.14115 0.00134 0.00083 -3.13986 -0.00005 0.00009 0.00010 0.00014 0.00010 0.00001 -0.00005 -0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00003 -0.00001 -0.00013 -0.00005 -0.00005 0.00004 -0.00013 -0.00007 -0.00010 0.00001 -0.00007 -0.00003 -0.00009 0.00000 -0.00008 0.00000 -0.00003 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00012 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00010 0.00008 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 0.00005 0.00006 -0.00001 0.00007 0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00004 -0.00005 0.00003 -0.00007 0.00003 0.00003 -0.00004 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0.00099 0.00116 0.00068 0.00170 0.00122 0.00004 0.00018 0.00029 -0.00014 0.00000 0.00011 0.00005 0.00019 0.00030 -0.00023 -0.00050 -0.00033 -0.00037 -0.00064 -0.00047 0.00006 -0.00021 -0.00004 -0.00051 -0.00035 -0.00004 0.00013 -0.00012 -0.00060 -0.00029 -0.00077 0.00004 0.00002 0.00020 0.00017 0.00014 0.00011 0.00060 0.00058 0.00004 0.00020 0.00007 0.00022 -0.00001 0.00012 0.00001 0.00014 -0.00008 -0.00020 -0.00023 -0.00036 3.43924 2.39522 2.80017 2.79410 2.78694 2.91946 2.95319 2.89605 2.09873 2.91088 2.09072 2.08542 2.91279 2.08981 2.09059 2.09025 2.12570 2.12655 2.09092 2.85034 2.08768 2.08799 2.11765 2.68594 2.68732 2.66651 2.06806 2.65940 2.06893 2.66228 2.06673 2.66593 2.06660 1.94770 1.96146 1.96126 1.90325 1.95851 1.89656 1.91793 1.87806 1.90768 1.93184 1.92339 1.90488 1.91448 1.91700 1.87125 1.92432 1.89983 1.93969 1.90223 1.91288 1.88405 1.94306 1.88955 1.93851 1.91337 1.90909 1.86858 1.93887 1.94461 1.89314 1.90326 1.91204 1.87050 2.10754 2.08864 2.08657 1.91377 1.91570 1.97844 1.88488 1.88373 1.88477 2.15276 2.05872 2.07171 2.10996 2.10646 2.06674 2.11522 2.05935 2.10861 2.07212 2.11060 2.10047 2.06889 2.11280 2.10150 2.07672 2.07799 2.12847 -1.02062 -3.12498 1.11140 3.04110 0.93674 -1.11006 1.02736 -1.09852 3.12981 -3.03425 1.12305 -0.93180 -1.00422 -3.07210 1.10207 3.06476 0.99687 -1.11214 -0.95831 -3.07917 1.15350 -3.08743 1.07490 -0.97562 1.08415 -1.03671 -3.08723 0.96297 -1.12280 3.08767 3.11643 1.03066 -1.04205 -1.09121 3.10621 1.03350 0.37602 -2.79748 -1.74471 1.36498 2.48121 -0.69229 0.99287 3.08316 -1.15608 3.11897 -1.07392 0.97002 -1.11174 0.97855 3.02249 -1.00094 1.14888 -3.09217 1.08338 -3.04999 -1.00786 -3.14146 -0.99164 1.05050 -3.08700 0.05100 0.08614 -3.05904 3.13854 0.00412 0.00056 -3.13386 -3.13922 0.00092 -0.00104 3.13909 0.00073 -3.13916 3.13531 -0.00458 0.00022 3.14157 -3.13988 0.00148 3.14076 -0.00160 -0.00253 3.13830 -3.14123 0.00114 0.00060 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000034 0.003244 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.722275e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 7 8 10 5 6 9 17 7 18 19 8 20 21 22 23 24 25 11 26 27 28 12 13 14 29 15 30 16 31 16 32 1.8201 1.2675 1.4816 1.4783 1.4746 1.5449 1.5628 1.5325 1.1106 1.5404 1.1064 1.1036 1.5414 1.1059 1.1063 1.1061 1.1248 1.1253 1.1065 1.5085 1.1048 1.105 1.1206 1.4215 1.4221 1.4112 1.0944 1.4074 1.0949 1.4089 1.0937 1.4108 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0 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 7 7 8 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 4 3 3 3 26 26 27 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 10 10 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 4 11 11 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 14 15 15 111.6189 112.3998 112.3896 109.0288 112.2061 108.6456 109.907 107.6099 109.3268 110.6884 110.206 109.1436 109.6984 109.8311 107.205 110.2642 108.8577 111.1501 108.9836 109.5899 107.935 111.333 108.2584 111.0749 109.6217 109.3882 107.0569 111.0897 111.4304 108.4652 109.0477 109.5488 107.1655 120.7381 119.6594 119.5782 109.6537 109.7638 113.3598 107.986 107.9297 107.99 123.3609 117.9425 118.6963 120.895 120.6902 118.4133 121.1993 117.9746 120.8261 118.7142 120.9319 120.3538 118.5296 121.0559 120.4145 118.981 119.0536 121.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 4 4 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 22 23 5 22 23 6 24 25 6 24 25 26 27 28 26 27 28 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 11 2 11 2 11 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 1 15 1 15 1 14 1 -58.4514 -179.0133 63.7189 174.2113 53.6493 -63.6185 58.8291 -62.9833 179.2852 -173.828 64.3596 -53.3719 -57.5183 -175.9904 63.1676 175.5557 57.0836 -63.7584 -54.9215 -176.4497 66.0727 -176.9147 61.557 -55.9205 62.087 -59.4412 -176.9188 55.186 -64.321 176.9253 178.559 59.052 -59.7017 -62.4785 178.0145 59.2608 21.4603 -160.3401 -100.0311 78.1685 142.0654 -39.735 56.885 176.6418 -66.2553 178.7119 -61.5313 55.5716 -63.7009 56.0559 173.1588 -57.3366 65.8548 -177.1496 62.094 -174.7146 -57.719 -179.9959 -56.8045 60.1911 -176.8432 2.9418 4.9376 -175.2775 179.8321 0.2704 0.0487 -179.513 -179.8664 0.0516 -0.0712 179.8468 0.0339 -179.8672 179.6053 -0.2958 0.01 179.9874 -179.9056 0.0717 179.9529 -0.0985 -0.1454 179.8032 -179.9747 0.0768 0.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.667953 0.000000 9.342090 4.862352 0.000000 6.868693 2.404251 2.936814 0.000000 8.328736 2.756754 2.486644 1.537686 0.000000 6.926730 3.403204 2.483676 1.539575 2.509779 0.000000 9.335402 4.276309 1.500850 2.532392 1.535351 2.928335 0.000000 8.121366 4.713657 1.500327 2.528413 2.926074 1.537272 2.473697 0.000000 6.000216 1.211973 4.324847 1.526394 2.521292 2.510077 3.884271 3.874759 0.000000 10.542157 6.334212 1.493767 4.328592 3.814414 3.812659 2.456470 2.455659 5.776197 0.000000 4.500133 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-32.5229 -10.7327 -5.9951 12.5245 -6695.6245 -831.0034 -584.0202 -288.3352 344.1579 -124.6891 189.9063 388.7232 154.5384 -1219.9297 -1216.1985 -251.2839 52.2796 116.8216 -51.6569 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 0 221.5981999999999 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824982 0.000000 9.700912 4.855960 0.000000 7.071095 2.437375 2.950535 0.000000 8.487824 2.823698 2.495696 1.544903 0.000000 7.370741 3.355812 2.490256 1.562845 2.530540 0.000000 9.518994 4.330515 1.481600 2.537922 1.540403 2.926666 0.000000 8.566746 4.685255 1.478329 2.547000 2.928271 1.541430 2.448375 0.000000 6.145229 1.267488 4.355258 1.532526 2.554405 2.534197 3.910644 3.897440 0.000000 10.931734 6.320307 1.474605 4.353770 3.819723 3.815577 2.456561 2.453694 5.805399 0.000000 4.638092 2.402964 5.485603 2.627990 3.935258 3.313878 5.149203 4.704530 1.508466 6.878367 0.000000 4.101398 3.707419 5.657036 3.052016 4.522153 3.498366 5.430378 4.636436 2.579592 6.904001 1.421463 0.000000 4.098470 2.806997 6.746072 3.909613 5.051392 4.538191 6.394428 6.009128 2.511657 8.175608 1.422141 2.446299 0.000000 2.789766 4.866645 6.996134 4.462574 5.928562 4.786401 6.816314 5.878402 3.867687 8.190206 2.464114 1.411157 2.829147 0.000000 2.792356 4.214126 7.907411 5.090893 6.342633 5.596066 7.610530 7.018649 3.821217 9.293366 2.465101 2.834043 1.407359 2.465739 0.000000 1.820131 5.043321 7.991496 5.287969 6.687395 5.673952 7.767456 6.939279 4.325262 9.276515 2.817962 2.426253 2.422317 1.408885 1.410799 0.000000 6.805457 3.252379 3.320795 1.110586 2.171917 2.173957 2.781767 2.777584 2.169934 4.536419 2.774727 2.731531 4.161821 4.084824 5.158762 5.102473 0.000000 8.578961 2.939848 3.446426 2.188959 1.106380 3.501433 2.178493 3.926700 2.822970 4.626375 4.122348 4.760045 5.131787 6.113382 6.407421 6.801188 2.506476 0.000000 8.890216 2.594575 2.780967 2.173189 1.103555 2.803402 2.178087 3.346570 2.760890 4.112313 4.256483 5.077977 5.177832 6.467126 6.544157 7.071158 3.082397 1.778821 0.000000 7.814898 3.193305 2.750633 2.186946 2.789148 1.105889 3.319837 2.169800 2.753985 4.083154 3.687447 4.176211 4.681686 5.420396 5.820050 6.108765 3.085579 3.811200 2.607774 0.000000 6.566713 3.783204 3.440758 2.216791 3.505279 1.106331 3.930818 2.177963 2.794683 4.621685 3.042757 2.924522 4.227412 4.041823 5.071429 4.970889 2.519818 4.366467 3.822569 1.788986 0.000000 10.513449 4.911295 2.108461 3.495850 2.177329 3.918798 1.106142 3.392557 4.720845 2.641387 6.057860 6.450512 7.223463 7.845200 8.494728 8.742572 3.799409 2.521137 2.486403 4.121786 4.968305 0.000000 9.396690 4.879054 2.158426 2.833589 2.188232 3.373377 1.124793 2.760694 4.258753 2.771511 5.292269 5.330852 6.614655 6.649811 7.723281 7.714599 2.614810 2.488003 3.102638 4.039894 4.196340 1.794046 0.000000 8.354541 5.203090 2.160394 2.829731 3.363587 2.185038 2.759436 1.125273 4.232493 2.779985 4.818603 4.450702 6.205225 5.606402 7.089246 6.811717 2.596070 4.175871 4.052323 3.096096 2.490058 3.759345 2.594525 0.000000 8.995963 5.444122 2.108545 3.508196 3.925088 2.177553 3.395380 1.106491 4.703340 2.639568 5.401331 5.279163 6.631621 6.409094 7.568919 7.449748 3.793191 4.969402 4.159024 2.485043 2.510658 4.204871 3.759035 1.795969 0.000000 11.777519 6.683314 2.119191 4.946504 4.087794 4.601964 2.690727 3.404616 6.340353 1.104817 7.546810 7.707372 8.796364 9.040530 9.989908 10.075045 5.206148 4.765304 4.242678 4.729913 5.515202 2.396719 3.116842 3.795152 3.638451 0.000000 11.229129 6.857456 2.120707 4.950026 4.609574 4.082808 3.409029 2.686914 6.334975 1.104983 7.331411 7.317375 8.595822 8.544153 9.667819 9.622156 5.202911 5.523015 4.768772 4.217892 4.754266 3.642278 3.787122 3.123299 2.393118 1.787607 0.000000 10.953030 6.840906 2.177256 4.657533 4.247135 4.249508 2.798260 2.800628 6.178826 1.120553 7.120767 6.953107 8.486954 8.176489 9.523039 9.363225 4.568808 4.918704 4.774886 4.755166 4.925876 3.068168 2.644266 2.659410 3.071958 1.799583 1.800406 0.000000 4.948150 4.080319 4.969802 2.705355 4.156708 3.049573 4.794028 3.900036 2.827578 6.100590 2.192285 1.094359 3.446829 2.158388 3.928232 3.411383 2.106482 4.473288 4.869817 3.945395 2.512994 5.858542 4.559417 3.527239 4.577772 6.952763 6.529626 6.037572 0.000000 4.973507 2.433765 6.936339 4.192140 5.079686 4.875582 6.532283 6.380128 2.667746 8.402800 2.163792 3.428742 1.094871 3.923760 2.181421 3.425253 4.652423 5.106920 5.001690 4.806858 4.752041 7.241872 6.892464 6.725709 7.006409 8.916594 8.836680 8.824738 4.341604 0.000000 2.916451 5.844265 7.400386 5.109701 6.580857 5.312706 7.286598 6.198145 4.760991 8.467844 3.458860 2.184957 3.922729 1.093656 3.452226 2.176770 4.565257 6.787304 7.215734 6.057126 4.488017 8.346823 6.991150 5.758151 6.665452 9.379147 8.786486 8.330094 2.494168 5.017394 0.000000 2.921116 4.868621 8.871788 6.057376 7.229527 6.560627 8.561402 8.021373 4.694117 10.281467 3.459923 3.927569 2.182781 3.452286 1.093589 2.179086 6.192531 7.249908 7.336885 6.678393 6.056504 9.401225 8.722658 8.145511 8.544385 10.946288 10.643246 10.555277 5.021677 2.532565 4.348418 0.000000 1.2863577 0.1754678 0.1606332 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8778 NPrTT= 43748 LenC2= 7726 LenP2D= 25312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.74428925000 -1093.77012056533 -0.025831315339 -1093.97799186702 -0.207871301687 -1093.97055101073 0.007440856292 -1094.05623146305 -0.085680452325 -1094.05899809948 -0.002766636429 -1094.05945735069 -0.000459251205 -1094.05952606579 -0.000068715104 -1094.05953047928 -0.000004413484 -1094.05944805997 0.000082419306 -1094.05944805060 0.000000009376 -1094.05944819213 -0.000000141531 -1094.05944832227 -0.000000130148 -1094.05944833015 -0.000000007880 -1094.05944833077 -0.000000000619 -1094.05944833083 -0.000000000056 -1094.05944833083 -0.000000000004 -1094.05944833 17 1.090149297275e+03 -4.868845098533e+03 1.534369246482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08842267e-01 1.13772031e+00 -1.37297492e-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 32 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038955853 0.016889888 -0.014731951 -0.002348323 -0.073992814 0.023524425 -0.001632775 0.017365228 0.007025048 -0.002577121 -0.001557860 0.008178646 -0.002002843 -0.004968773 0.003013971 0.001267841 0.003298787 -0.008922483 -0.004801198 -0.012140564 -0.007439504 -0.006281730 -0.013054620 -0.007213815 0.003699807 0.067202144 -0.018373207 0.000779173 -0.016802848 -0.007395267 -0.008520056 -0.006140690 0.002373629 -0.005006070 0.007822406 0.000451829 0.002467262 -0.009897387 -0.000675703 -0.002283486 0.006965643 0.002416836 0.000951774 -0.008780168 -0.000753883 -0.018029187 -0.006548850 0.006813778 -0.001837738 -0.002776045 -0.003551151 0.000226100 0.001194954 0.000906977 0.000163457 0.004661988 0.000242516 -0.001112525 0.001688999 0.002285809 0.000199875 0.001571534 -0.000225269 0.002132270 0.002429277 -0.001622167 0.001096749 0.006768391 0.000572328 0.000187155 0.004702461 0.005086255 0.000201442 -0.000172075 0.003355445 -0.001136186 -0.000578665 0.002040272 0.000306338 0.001360873 -0.002270452 0.002897598 0.009273002 0.005412788 -0.000578936 0.001809551 0.000335799 -0.001081859 0.000438250 0.000449537 0.001408876 0.002692665 -0.000041632 0.002288463 -0.000724685 -0.001269408 0.073992814 0.012707931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.07157089846 -1094.07180106414 -0.000230165685 -1094.07179499518 0.000006068970 -1094.07180283761 -0.000007842430 -1094.07207987225 -0.000277034644 -1094.07207993088 -0.000000058632 -1094.07208009310 -0.000000162221 -1094.07208031216 -0.000000219055 -1094.07208036709 -0.000000054933 -1094.07208036814 -0.000000001050 -1094.07208036838 -0.000000000236 -1094.07208036840 -0.000000000024 -1094.07208036840 0.000000000001 -1094.07208037 13 1.089538734417e+03 -4.835506269126e+03 1.518041616444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.22402 0.97467 1.01027 1.08940 0.92811 1.78576 1.80035 1.80135 0.22858 0.22740 0.22791 0.70764 0.89379 0.90016 0.63450 0.90791 0.95711 1.13254 0.85914 0.97642 0.86647 1.33850 1.06038 0.96558 0.44564 0.21030 0.35383 1.15940 0.83090 0.83334 0.73512 0.90158 1.14506 0.96568 0.03962 0.32445 0.11009 1.17430 0.81402 0.72178 0.59948 0.86578 0.89975 0.86938 0.06293 0.10319 0.04669 1.17426 0.81417 0.72178 0.64604 0.85196 0.90447 0.91310 0.05874 0.14606 0.20120 1.17430 0.81414 0.72378 0.64840 0.88383 0.91584 0.85677 0.10908 0.18825 0.11967 1.17435 0.81419 0.72989 0.63362 0.90730 0.91242 0.80547 0.14524 0.18827 0.08684 1.17435 0.81419 0.73087 0.63228 0.84241 0.87715 0.90520 0.06836 0.15065 0.18893 1.17465 0.81365 0.78893 0.39545 0.92595 0.85877 0.66677 0.05924 0.05731 0.17829 1.17429 0.81431 0.73536 0.68163 0.82848 0.90203 0.94541 0.11463 0.19352 0.22666 1.17437 0.81383 0.75336 0.47206 0.90358 0.91201 0.78700 -0.09992 -0.26431 0.22350 1.17439 0.81396 0.75415 0.56834 0.92722 0.92794 0.75140 0.11595 0.08450 0.23142 1.17441 0.81399 0.75627 0.56013 0.90352 0.96667 0.73223 0.03110 0.20354 0.20434 1.17437 0.81405 0.75137 0.52985 0.89598 0.94536 0.77860 -0.04447 0.16243 0.22367 1.17438 0.81406 0.75219 0.54046 0.94047 0.90345 0.77473 0.12162 -0.02436 0.22266 1.17454 0.81394 0.75477 0.64638 0.78552 0.92992 0.80656 -0.02232 -0.01865 0.23619 0.51463 0.27248 0.51240 0.28370 0.50933 0.24892 0.51043 0.25436 0.51479 0.27018 0.51638 0.26352 0.51019 0.32156 0.50960 0.32577 0.51600 0.26322 0.51308 0.26113 0.51322 0.26290 0.50863 0.30610 0.51628 0.24022 0.50814 0.20621 0.51119 0.23056 0.51088 0.22805 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.042773 -0.208795 -0.045247 -0.157298 -0.431781 -0.434057 -0.397573 -0.384387 0.080992 -0.616332 0.324532 -0.349283 -0.346201 -0.231217 -0.219670 -0.106874 0.212884 0.203906 0.241749 0.235211 0.215028 0.220105 0.168248 0.164635 0.220780 0.225792 0.223885 0.185269 0.243508 0.285642 0.258258 0.261068 0.00000 -4.97182814e-01 1.16627921e+00 1.92246987e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2637 2.9644 0.0489 3.2229 -103.5319 -105.0786 -103.1861 -8.3761 -0.9688 1.1916 0.4003 -1.1464 0.7462 -8.3761 -0.9688 1.1916 -135.0868 -16.6196 9.8958 -10.0604 -30.5357 14.9019 -39.5772 -13.8286 -3.8316 7.5978 -7235.9976 -900.5965 -449.0304 -332.2160 287.0370 -131.1078 145.9839 317.1551 124.4231 -1312.8241 -1283.8719 -229.5050 27.2722 96.9009 -47.5488 0 -1094.0720804 4.608E-9 4.774E-5 0.2975927,-0.8523375,0.5547448,-6.2274532,-0.7202527,0.8858904 C01 [X(C13H16Cl1N1O1)] -0.4971828 1.1662792 0.0192247 @ -0.000046209 -0.000025127 0.000018853 -0.000003041 -0.000099423 -0.000023022 -0.000066509 -0.000156234 -0.000060108 -0.000093797 -0.000014422 -0.000053121 -0.000001001 -0.000028067 0.000022742 0.000044766 0.000025479 -0.000052134 0.000011674 -0.000065550 0.000095553 0.000111005 0.000050953 -0.000071610 0.000071528 0.000160578 0.000022061 -0.000144812 0.000011004 -0.000041402 0.000009197 0.000018324 -0.000011246 0.000032185 -0.000069659 0.000030816 -0.000043515 0.000028862 -0.000015397 -0.000025861 -0.000132109 0.000011213 -0.000081713 0.000050202 0.000021906 0.000011286 0.000011332 -0.000000362 0.000069633 0.000019458 -0.000014942 -0.000009089 0.000014131 -0.000019800 0.000000984 0.000001376 -0.000018998 -0.000001529 0.000003939 0.000020893 0.000003394 -0.000003842 0.000046324 0.000012735 0.000010332 -0.000005996 0.000021812 0.000043480 0.000028726 0.000006946 0.000028932 0.000037448 0.000008558 0.000012271 0.000013068 0.000044689 0.000034403 -0.000005810 0.000030014 0.000015908 0.000049007 -0.000000873 0.000040743 0.000022661 -0.000012922 -0.000000522 -0.000024983 0.000037327 0.000018974 -0.000017807 0.000006778 -0.000007231 0.000017541 -0.000003642 0.000001502 -0.000022075 221.5981999999999 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242680 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2115.inp" -scrdir="/scratch/" chk=000242680-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 000242680 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000075 0.056039 0.015560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.878229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.8538131151 200 460 200 63 63 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 0 221.5981999999999 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824982 0.000000 9.700912 4.855960 0.000000 7.071095 2.437375 2.950535 0.000000 8.487825 2.823698 2.495695 1.544904 0.000000 7.370741 3.355812 2.490257 1.562845 2.530541 0.000000 9.518995 4.330515 1.481600 2.537922 1.540403 2.926666 0.000000 8.566746 4.685254 1.478329 2.547000 2.928270 1.541429 2.448375 0.000000 6.145229 1.267487 4.355258 1.532527 2.554405 2.534198 3.910644 3.897440 0.000000 10.931734 6.320307 1.474605 4.353770 3.819723 3.815577 2.456561 2.453694 5.805400 0.000000 4.638093 2.402964 5.485603 2.627990 3.935258 3.313878 5.149203 4.704530 1.508466 6.878367 0.000000 4.101398 3.707419 5.657036 3.052016 4.522154 3.498366 5.430378 4.636436 2.579593 6.904001 1.421464 0.000000 4.098470 2.806997 6.746072 3.909613 5.051393 4.538192 6.394428 6.009128 2.511657 8.175608 1.422141 2.446299 0.000000 2.789767 4.866644 6.996134 4.462574 5.928562 4.786401 6.816313 5.878402 3.867687 8.190206 2.464114 1.411156 2.829147 0.000000 2.792357 4.214125 7.907411 5.090893 6.342634 5.596066 7.610530 7.018649 3.821217 9.293367 2.465102 2.834044 1.407359 2.465739 0.000000 1.820132 5.043321 7.991496 5.287969 6.687395 5.673952 7.767455 6.939279 4.325262 9.276515 2.817962 2.426253 2.422316 1.408885 1.410799 0.000000 6.805457 3.252379 3.320795 1.110587 2.171918 2.173957 2.781767 2.777584 2.169934 4.536420 2.774727 2.731531 4.161821 4.084823 5.158762 5.102473 0.000000 8.578961 2.939848 3.446426 2.188959 1.106380 3.501433 2.178493 3.926699 2.822970 4.626375 4.122348 4.760044 5.131787 6.113381 6.407420 6.801186 2.506475 0.000000 8.890217 2.594576 2.780966 2.173188 1.103554 2.803403 2.178086 3.346569 2.760890 4.112312 4.256482 5.077977 5.177833 6.467125 6.544157 7.071158 3.082396 1.778822 0.000000 7.814898 3.193305 2.750633 2.186946 2.789148 1.105889 3.319837 2.169800 2.753986 4.083155 3.687446 4.176211 4.681686 5.420395 5.820050 6.108764 3.085579 3.811200 2.607774 0.000000 6.566713 3.783204 3.440758 2.216790 3.505279 1.106331 3.930818 2.177963 2.794684 4.621685 3.042756 2.924521 4.227412 4.041823 5.071429 4.970889 2.519817 4.366466 3.822569 1.788986 0.000000 10.513449 4.911295 2.108461 3.495850 2.177329 3.918799 1.106142 3.392557 4.720845 2.641387 6.057860 6.450512 7.223463 7.845200 8.494728 8.742571 3.799410 2.521138 2.486403 4.121787 4.968305 0.000000 9.396690 4.879055 2.158425 2.833589 2.188232 3.373378 1.124794 2.760694 4.258754 2.771511 5.292269 5.330852 6.614655 6.649810 7.723281 7.714599 2.614810 2.488003 3.102638 4.039893 4.196339 1.794046 0.000000 8.354541 5.203090 2.160395 2.829731 3.363587 2.185038 2.759436 1.125274 4.232493 2.779986 4.818603 4.450701 6.205225 5.606401 7.089246 6.811717 2.596070 4.175871 4.052323 3.096097 2.490058 3.759345 2.594525 0.000000 8.995963 5.444122 2.108545 3.508196 3.925089 2.177553 3.395380 1.106491 4.703341 2.639569 5.401331 5.279163 6.631621 6.409093 7.568919 7.449748 3.793192 4.969402 4.159023 2.485043 2.510658 4.204871 3.759035 1.795970 0.000000 11.777519 6.683314 2.119190 4.946503 4.087794 4.601964 2.690727 3.404616 6.340354 1.104817 7.546809 7.707372 8.796365 9.040529 9.989908 10.075044 5.206148 4.765304 4.242677 4.729913 5.515202 2.396719 3.116842 3.795152 3.638451 0.000000 11.229129 6.857457 2.120707 4.950026 4.609574 4.082809 3.409029 2.686914 6.334976 1.104983 7.331412 7.317376 8.595823 8.544153 9.667820 9.622156 5.202912 5.523016 4.768772 4.217893 4.754266 3.642279 3.787122 3.123300 2.393118 1.787607 0.000000 10.953029 6.840906 2.177256 4.657533 4.247135 4.249508 2.798261 2.800627 6.178826 1.120553 7.120766 6.953107 8.486953 8.176488 9.523039 9.363224 4.568808 4.918704 4.774885 4.755166 4.925875 3.068168 2.644265 2.659410 3.071958 1.799583 1.800405 0.000000 4.948150 4.080319 4.969803 2.705355 4.156709 3.049573 4.794028 3.900036 2.827578 6.100590 2.192285 1.094358 3.446829 2.158387 3.928232 3.411382 2.106482 4.473287 4.869818 3.945395 2.512994 5.858542 4.559417 3.527239 4.577773 6.952763 6.529627 6.037572 0.000000 4.973507 2.433765 6.936340 4.192140 5.079687 4.875582 6.532283 6.380128 2.667746 8.402801 2.163792 3.428743 1.094871 3.923760 2.181421 3.425252 4.652423 5.106920 5.001691 4.806858 4.752041 7.241872 6.892465 6.725709 7.006409 8.916594 8.836680 8.824738 4.341604 0.000000 2.916450 5.844265 7.400387 5.109701 6.580858 5.312706 7.286599 6.198145 4.760992 8.467844 3.458860 2.184958 3.922729 1.093657 3.452226 2.176770 4.565257 6.787304 7.215735 6.057126 4.488017 8.346824 6.991150 5.758151 6.665453 9.379147 8.786486 8.330094 2.494169 5.017395 0.000000 2.921116 4.868621 8.871788 6.057376 7.229528 6.560628 8.561402 8.021373 4.694117 10.281467 3.459923 3.927569 2.182781 3.452286 1.093589 2.179086 6.192531 7.249908 7.336886 6.678393 6.056504 9.401225 8.722659 8.145511 8.544385 10.946288 10.643247 10.555277 5.021677 2.532565 4.348417 0.000000 C13H16ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:10,12,13,14,15,5,6,7,8,11,4,16,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,12.3,13.3,16.1/rA:32ClO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s2s4;s3;s9;s11;s11;s12;s13;s1s14s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2863576 0.1754678 0.1606332 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= 8778 NPrTT= 43748 LenC2= 7726 LenP2D= 25312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.57D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.76589830210 -1093.05957216630 0.706326135800 -1093.71820589910 -0.658633732795 -1094.05143662580 -0.333230726704 -1094.05405557145 -0.002618945649 -1094.07075177785 -0.016696206399 -1094.07152113234 -0.000769354490 -1094.07169973405 -0.000178601706 -1094.07174922617 -0.000049492128 -1094.07178161138 -0.000032385204 -1094.07178714675 -0.000005535372 -1094.07205252160 -0.000265374852 -1094.07205221903 0.000000302574 -1094.07205277867 -0.000000559644 -1094.07205288090 -0.000000102227 -1094.07205291741 -0.000000036511 -1094.07205292072 -0.000000003316 -1094.07205292083 -0.000000000104 -1094.07205292086 -0.000000000031 -1094.07205292084 0.000000000017 -1094.07205292 20 1.089538892481e+03 -4.835506229771e+03 1.518041471254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 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= 8.72D-15 1.01D-09 XBig12= 4.05D+02 1.41D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.01D+02 2.43D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 6.35D-01 1.77D-01. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 6.21D-04 3.85D-03. 58 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 9.48D-08 2.57D-05. 6 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 6.85D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.95D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.206 12.464 148.469 4.380 -8.542 97.646 371.188 47.615 309.531 5.436 -38.681 167.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.400S 2018-01-16T21:13:51.000+01:00 -100.71528 -18.75714 -13.98887 -9.99198 -9.98522 -9.93732 -9.93632 -9.93471 -9.93427 -9.92903 -9.92336 -9.91812 -9.91645 -9.91127 -9.90477 -9.89092 -9.19429 -7.02001 -7.00646 -7.00586 -0.95231 -0.84339 -0.82449 -0.77704 -0.73895 -0.70495 -0.69349 -0.68380 -0.63825 -0.58758 -0.57760 -0.56802 -0.55454 -0.51619 -0.49309 -0.46836 -0.44446 -0.43289 -0.42200 -0.41502 -0.41344 -0.40255 -0.40195 -0.39245 -0.37259 -0.36918 -0.36633 -0.34927 -0.34800 -0.34431 -0.33967 -0.32805 -0.31603 -0.30802 -0.29665 -0.29417 -0.28664 -0.27969 -0.27768 -0.25387 -0.23522 -0.20563 -0.16396 -0.10389 -0.06364 -0.02480 -0.01973 0.06885 0.07477 0.08305 0.09039 0.10019 0.10518 0.10659 0.12438 0.13096 0.13525 0.14022 0.14782 0.14908 0.15435 0.15858 0.16616 0.17383 0.17729 0.18060 0.19308 0.19681 0.19847 0.20816 0.21460 0.22043 0.22419 0.23572 0.24525 0.25676 0.25942 0.26745 0.27999 0.28602 0.28839 0.30265 0.30983 0.31298 0.32175 0.32823 0.33618 0.34133 0.34836 0.34944 0.35597 0.36823 0.37700 0.38172 0.38299 0.39357 0.40011 0.40144 0.40800 0.41700 0.42784 0.43690 0.46433 0.47893 0.48352 0.48947 0.49602 0.50707 0.51025 0.52728 0.53946 0.57805 0.58801 0.60032 0.60416 0.62395 0.64105 0.65942 0.67699 0.70370 0.72504 0.73622 0.77277 0.78067 0.80574 0.82670 0.83752 0.85714 0.86225 0.88729 0.90473 0.93345 0.94278 0.95589 0.96164 0.96883 0.99630 1.01511 1.03214 1.03362 1.05541 1.06049 1.08570 1.09134 1.12959 1.14172 1.15320 1.17685 1.18242 1.19507 1.23121 1.23668 1.25278 1.28651 1.35440 1.44282 1.44885 1.49967 1.54374 1.69134 5.86278 5.89509 5.89810 8.79845 22.29899 22.46945 22.51478 22.54728 22.56517 22.58661 22.59027 22.62878 22.67106 22.67508 22.68457 22.70199 22.75939 31.53625 41.54643 217.70043 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.042767 -0.208773 -0.045266 -0.157014 -0.431853 -0.434058 -0.397478 -0.384277 0.080840 -0.616396 0.324537 -0.349235 -0.346282 -0.231240 -0.219721 -0.106812 0.212830 0.203907 0.241726 0.235195 0.214996 0.220097 0.168217 0.164580 0.220767 0.225816 0.223890 0.185273 0.243505 0.285654 0.258261 0.261081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C C C C C C C -0.042767 -0.208773 -0.045266 0.055817 0.013779 0.016133 -0.009164 0.001070 0.080840 0.018584 0.324537 -0.105730 -0.060628 0.027021 0.041360 -0.106812 0.00000 4.39166879e-01 -1.11128795e+00 4.24339844e-01 2.38205739e+02 1.24639051e+01 1.48468621e+02 4.38040452e+00 -8.54173668e+00 9.76459229e+01 -5.8112 -0.0014 0.0008 0.0016 2.5661 11.7103 28.6987 48.0936 63.6157 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 28.4188 48.0488 63.5434 83.8985 111.9838 163.1981 200.3854 210.8702 218.5510 247.5929 266.2219 291.8717 312.0177 344.5812 352.9367 384.7983 409.7005 461.1028 472.5783 481.6253 507.7813 550.5268 622.6086 666.3390 700.1976 734.7774 742.0580 805.0947 808.7589 832.0480 848.2147 859.2551 921.6114 962.7347 970.2609 982.5473 996.4581 999.2541 1020.6960 1047.7857 1066.5452 1072.3961 1084.1286 1107.3345 1112.2364 1128.6613 1140.5565 1153.3731 1181.8161 1191.8562 1211.2268 1261.3001 1267.2757 1279.9636 1291.8339 1295.3923 1312.2770 1326.5893 1347.1128 1359.3641 1371.6186 1374.4725 1396.8205 1432.0387 1449.6589 1460.7225 1461.7599 1463.6002 1472.4082 1477.4748 1482.1663 1557.6521 1586.3026 1600.6516 2797.3662 2810.2859 2854.2033 2961.3888 2996.9547 3007.0095 3017.6664 3021.5893 3027.9594 3062.3164 3076.2084 3079.5079 3151.6098 3154.1483 3172.7192 3176.5786 4.6301 4.1644 3.2093 9.8259 4.5529 4.4902 4.2148 3.3309 1.4321 1.7868 3.5741 3.9491 7.1081 2.5495 2.4448 2.5831 2.9036 3.5352 3.6209 3.2813 5.6421 2.3449 7.1115 4.5258 6.1863 3.8330 3.3274 2.0319 1.7648 1.5696 2.0872 1.8486 1.9533 1.3815 2.2588 1.5792 1.3820 3.6484 2.8083 2.1516 1.7474 2.8187 1.7924 1.5832 1.8309 1.6671 2.1515 1.4090 1.1967 1.5698 2.0689 1.6683 1.3660 1.7235 1.4145 1.2843 1.4290 1.3335 1.3404 1.8824 3.5521 1.4658 3.9846 1.1712 1.0871 1.0758 1.0831 1.0637 2.3244 1.1093 1.0572 8.6994 6.9436 7.5858 1.0716 1.0697 1.0573 1.0814 1.0607 1.0646 1.0723 1.0845 1.0857 1.1035 1.1010 1.1006 1.0879 1.0889 1.0961 1.0973 0.0022 0.0057 0.0076 0.0408 0.0336 0.0705 0.0997 0.0873 0.0403 0.0645 0.1492 0.1982 0.4077 0.1784 0.1794 0.2253 0.2872 0.4429 0.4764 0.4485 0.8571 0.4187 1.6242 1.1840 1.7870 1.2193 1.0795 0.7760 0.6801 0.6402 0.8848 0.8042 0.9775 0.7544 1.2529 0.8982 0.8085 2.1464 1.7238 1.3917 1.1711 1.9099 1.2412 1.1438 1.3344 1.2513 1.6490 1.1043 0.9847 1.3138 1.7883 1.5638 1.2925 1.6636 1.3908 1.2698 1.4499 1.3826 1.4331 2.0494 3.9373 1.6315 4.5805 1.4151 1.3460 1.3525 1.3635 1.3425 2.9690 1.4268 1.3684 12.4360 10.2945 11.4511 4.9407 4.9774 5.0747 5.5877 5.6130 5.6718 5.7531 5.8336 5.8650 6.0968 6.1386 6.1494 6.3663 6.3826 6.5010 6.5235 0.0514 0.0259 0.6391 2.4130 0.0454 1.8847 5.4959 5.8836 0.3733 0.1820 1.0592 3.8476 2.0219 3.2262 3.0377 3.6218 0.1052 5.0962 1.9251 12.0888 25.6801 1.8883 0.8665 8.9048 4.7715 11.3440 5.0950 24.1239 10.9159 11.2626 19.9205 25.6234 9.3736 4.8988 93.5377 24.9578 1.2041 19.0515 0.8523 7.7689 14.9015 58.8621 17.9032 10.6219 5.6492 8.5145 19.8481 6.0445 39.0913 8.3361 40.1350 116.1858 14.9849 40.8615 5.6411 2.1140 33.4911 15.9379 1.4630 2.6221 28.5702 7.5363 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