Gaussian 09 GINC-KIMIK2027 CBGUSER 000278021 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.61899999999986 0 1 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18828.inp" -scrdir="/scratch/" chk=000278021.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 000278021 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 17 5 12 7 33 6 13 8 9 7 10 8 20 10 21 22 13 14 15 16 23 24 25 17 26 18 27 28 29 30 19 19 31 32 1.7279 1.3642 1.4684 1.3582 1.0089 1.4143 1.2967 1.4042 1.4109 1.4311 1.4066 1.3961 1.0882 1.3907 1.0832 1.0919 1.4823 1.4059 1.4043 1.5148 1.1033 1.1033 1.1009 1.3941 1.0894 1.3983 1.0913 1.096 1.0996 1.0998 1.3972 1.3978 1.0903 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 2 2 8 4 4 7 3 3 6 5 5 7 5 5 10 6 6 9 13 13 14 2 2 2 16 16 23 4 4 11 11 11 17 11 11 18 12 12 12 28 28 29 1 1 14 15 15 19 17 17 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 33 13 8 9 9 7 10 10 6 8 8 7 20 20 10 21 21 9 22 22 14 15 15 16 23 24 23 24 24 11 25 25 17 26 26 18 27 27 28 29 30 29 30 30 14 19 19 19 31 31 18 32 32 118.7134 111.5769 123.1619 113.0323 125.0761 121.8916 114.5484 127.426 118.022 122.3339 116.008 121.6579 118.0416 121.0034 120.955 118.9106 121.2874 119.8019 121.4763 119.3349 119.1886 118.5184 121.5913 119.8864 102.8676 108.2626 108.2803 112.974 112.9796 110.9641 119.0367 126.349 114.613 118.5472 120.9836 120.4673 120.2694 119.5746 120.1559 111.4406 111.3398 111.3096 108.0932 108.0803 106.3614 118.7705 118.822 122.4075 120.4896 119.8186 119.6918 118.3997 120.6946 120.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 33 33 13 13 6 6 2 2 9 9 2 2 8 8 4 4 10 10 4 4 7 7 3 3 6 6 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 2 2 2 23 23 23 24 24 24 11 11 26 26 11 11 27 27 1 1 14 14 15 15 31 31 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 12 12 12 7 7 6 6 13 13 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 16 23 24 6 8 7 10 11 25 7 20 7 20 10 21 10 21 3 8 3 8 9 22 9 22 5 20 5 20 6 22 6 22 4 25 4 25 17 26 17 26 18 27 18 27 28 29 30 28 29 30 28 29 30 1 19 1 19 19 31 19 31 18 32 18 32 17 32 17 32 179.9318 -0.0821 179.9595 -60.2397 60.1444 0.1053 -179.7436 -175.7259 4.9837 -179.9529 0.4773 179.9701 -0.0503 -0.0165 179.9631 179.9895 -0.0548 -0.0255 179.9302 0.8029 -179.3566 -179.8355 0.005 179.22 -0.5924 -0.0488 -179.8612 179.8766 -0.103 0.0266 -179.953 0.0589 179.8715 -179.8975 -0.0848 -149.8741 29.7448 30.8448 -149.5363 -179.4663 1.032 -0.1726 -179.6743 179.3182 -0.8364 0.0468 179.8922 179.6208 -59.606 58.885 63.1348 -176.0921 -57.601 -63.8696 56.9035 175.3946 -179.8677 0.22 -0.3633 179.7244 0.0407 179.9958 -179.8038 0.1513 179.9535 -0.0156 -0.1342 179.8967 0.0007 179.9698 -179.9544 0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8590 LenP2D= 27422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.04D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00572 0.00728 0.00796 0.01713 0.01793 0.01827 0.01980 0.01993 0.02028 0.02034 0.02061 0.02071 0.02088 0.02089 0.02099 0.02106 0.02116 0.02123 0.02132 0.02133 0.02144 0.02148 0.02187 0.02948 0.04216 0.05489 0.05745 0.05783 0.05846 0.10980 0.13471 0.15836 0.15988 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16086 0.16145 0.17974 0.21833 0.22001 0.22182 0.22761 0.23120 0.23551 0.23712 0.24585 0.24675 0.24943 0.25000 0.25007 0.25713 0.27672 0.30109 0.31053 0.31979 0.33324 0.33329 0.33617 0.33715 0.33827 0.34157 0.34548 0.34628 0.34705 0.34802 0.34888 0.34956 0.35062 0.35717 0.36919 0.41026 0.41481 0.41695 0.41882 0.43177 0.44134 0.44868 0.45145 0.45452 0.45937 0.46111 0.46647 0.47404 0.50377 0.53389 0.56606 0.68991 RFO step: Lambda=-5.23636598D-07. 1 2 3 0.00141009 0.00000204 0.00000000 0.00000097 0.00000035 0.00000035 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45013 2.64056 2.79554 2.61333 1.91155 2.66401 2.48145 2.67327 2.69728 2.72382 2.68003 2.65117 2.06347 2.65754 2.06533 2.07116 2.77701 2.69184 2.69215 2.88337 2.09571 2.09574 2.09364 2.65384 2.07002 2.65905 2.06672 2.08839 2.08480 2.08476 2.66100 2.67967 2.06953 2.06668 2.06679 1.81608 2.18293 2.00810 2.16334 2.11174 1.96640 2.25101 2.06578 2.05538 2.10911 2.11869 2.07485 2.09848 2.10986 2.08399 2.11192 2.08727 2.11131 2.09878 2.07310 2.06839 2.13726 2.07753 1.86148 1.90772 1.90782 1.94361 1.94356 1.89900 2.13972 2.13042 2.01304 2.08316 2.10032 2.09970 2.10063 2.07350 2.10906 1.92133 1.93160 1.93160 1.89398 1.89396 1.89036 2.07295 2.07678 2.13345 2.10924 2.09573 2.07822 2.06235 2.10620 2.11463 3.13937 -0.00241 -3.14082 -1.03760 1.03915 0.00084 -3.14068 3.13752 -0.00386 3.14039 -0.00124 3.14127 -0.00037 -0.00014 3.14140 -3.14112 0.00041 0.00027 -3.14138 0.00051 -3.14116 -3.14127 0.00025 3.14125 -0.00075 -0.00012 3.14106 3.14140 -0.00015 -0.00012 3.14152 -0.00014 -3.14132 3.14151 0.00033 3.13560 -0.00596 -0.00614 3.13549 -3.14060 0.00081 0.00113 -3.14064 3.14122 -0.00128 -0.00052 3.14016 -3.14049 -1.04681 1.04903 1.06266 -3.12685 -1.03101 -1.06037 1.03332 3.12916 3.14048 -0.00096 -0.00093 3.14081 -0.00030 3.14072 -3.14096 0.00006 -3.14129 0.00048 0.00015 -3.14127 0.00049 -3.14128 -3.14054 0.00087 0.00017 0.00010 -0.00002 0.00029 0.00016 -0.00006 0.00003 -0.00008 0.00000 -0.00008 0.00004 -0.00006 0.00001 -0.00004 0.00001 -0.00002 -0.00010 -0.00007 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00001 0.00001 -0.00016 0.00002 -0.00003 0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00002 -0.00008 0.00009 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00007 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00012 0.00013 0.00016 -0.00006 0.00006 -0.00004 -0.00013 0.00019 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00013 0.00002 0.00005 0.00000 0.00001 0.00003 0.00000 0.00006 0.00008 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00011 0.00000 0.00006 0.00008 0.00007 0.00000 -0.00003 0.00013 -0.00010 0.00002 -0.00008 0.00006 -0.00004 0.00006 -0.00003 0.00007 0.00004 -0.00011 0.00009 0.00002 -0.00011 -0.00010 0.00004 0.00005 0.00010 -0.00020 0.00009 0.00006 0.00006 -0.00004 -0.00002 0.00003 -0.00010 -0.00006 -0.00008 0.00013 0.00003 -0.00003 0.00000 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0.00016 0.00065 0.00055 0.00104 -0.00079 -0.00054 0.00037 0.00062 0.00080 0.00043 -0.00057 -0.00095 0.00017 0.00023 -0.00008 -0.00002 0.00000 0.00038 -0.00048 -0.00011 0.00220 0.00275 0.00229 0.00284 -0.00023 -0.00026 -0.00032 -0.00035 0.00006 0.00045 0.00015 0.00054 0.00001 -0.00023 0.00026 0.00003 -0.00020 0.00029 0.00020 -0.00003 0.00045 0.00033 0.00027 0.00036 0.00030 0.00008 0.00041 -0.00033 0.00000 -0.00011 -0.00020 -0.00005 -0.00015 -0.00013 -0.00003 -0.00045 -0.00036 3.45062 2.64079 2.79557 2.61391 1.91179 2.66393 2.48149 2.67306 2.69734 2.72362 2.68015 2.65107 2.06353 2.65748 2.06538 2.07109 2.77676 2.69167 2.69229 2.88340 2.09576 2.09578 2.09369 2.65372 2.07006 2.65907 2.06666 2.08846 2.08472 2.08469 2.66099 2.67956 2.06952 2.06672 2.06612 1.81616 2.18283 2.00831 2.16314 2.11173 1.96626 2.25105 2.06588 2.05508 2.10948 2.11862 2.07495 2.09862 2.10961 2.08399 2.11182 2.08737 2.11120 2.09892 2.07307 2.06849 2.13701 2.07769 1.86156 1.90765 1.90788 1.94363 1.94367 1.89880 2.13998 2.12997 2.01324 2.08313 2.10023 2.09982 2.10045 2.07339 2.10934 1.92078 1.93163 1.93164 1.89406 1.89403 1.89071 2.07305 2.07673 2.13341 2.10923 2.09587 2.07808 2.06246 2.10604 2.11469 3.14013 -0.00128 -3.14148 -1.03822 1.03827 0.00107 -3.14069 3.13489 -0.00781 3.14081 -0.00141 3.14112 -0.00058 -0.00065 3.14083 -3.14096 0.00107 0.00083 -3.14033 -0.00028 3.14149 -3.14090 0.00087 -3.14113 -0.00033 -0.00069 3.14011 3.14157 0.00008 -0.00020 3.14150 -0.00013 -3.14095 3.14103 0.00022 3.13780 -0.00321 -0.00385 3.13833 -3.14083 0.00055 0.00082 -3.14099 3.14128 -0.00083 -0.00037 3.14070 -3.14048 -1.04703 1.04930 1.06269 -3.12705 -1.03072 -1.06016 1.03328 3.12961 3.14081 -0.00069 -0.00057 3.14111 -0.00022 3.14113 -3.14129 0.00006 -3.14140 0.00027 0.00010 -3.14141 0.00036 -3.14131 -3.14099 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000042 0.006773 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.731812e-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 R34 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 17 5 12 7 33 6 13 8 9 7 10 8 20 10 21 22 13 14 15 16 23 24 25 17 26 18 27 28 29 30 19 19 31 32 1.8257 1.3973 1.4793 1.3829 1.0115 1.4097 1.3131 1.4146 1.4273 1.4414 1.4182 1.4029 1.0919 1.4063 1.0929 1.096 1.4695 1.4245 1.4246 1.5258 1.109 1.109 1.1079 1.4044 1.0954 1.4071 1.0937 1.1051 1.1032 1.1032 1.4081 1.418 1.0951 1.0936 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 7 6 2 2 8 4 4 7 3 3 6 5 5 7 5 5 10 6 6 9 13 13 14 2 2 2 16 16 23 4 4 11 11 11 17 11 11 18 12 12 12 28 28 29 1 1 14 15 15 19 17 17 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 33 13 8 9 9 7 10 10 6 8 8 7 20 20 10 21 21 9 22 22 14 15 15 16 23 24 23 24 24 11 25 25 17 26 26 18 27 27 28 29 30 29 30 30 14 19 19 19 31 31 18 32 32 118.4181 104.0537 125.0727 115.0556 123.9503 120.9941 112.6664 128.9733 118.3603 117.7649 120.843 121.3922 118.8803 120.2338 120.8859 119.4041 121.0043 119.5916 120.9691 120.251 118.7798 118.5101 122.456 119.0339 106.6547 109.3044 109.3099 111.3608 111.3577 108.8048 122.5971 122.0642 115.3388 119.3564 120.3395 120.3041 120.3573 118.8026 120.84 110.0843 110.6723 110.6728 108.5172 108.5159 108.3098 118.7713 118.9907 122.238 120.8503 120.0767 119.073 118.1641 120.6766 121.1593 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 33 33 13 13 6 6 2 2 9 9 2 2 8 8 4 4 10 10 4 4 7 7 3 3 6 6 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 2 2 2 23 23 23 24 24 24 11 11 26 26 11 11 27 27 1 1 14 14 15 15 31 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 12 12 12 7 7 6 6 13 13 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 16 23 24 6 8 7 10 11 25 7 20 7 20 10 21 10 21 3 8 3 8 9 22 9 22 5 20 5 20 6 22 6 22 4 25 4 25 17 26 17 26 18 27 18 27 28 29 30 28 29 30 28 29 30 1 19 1 19 19 31 19 31 18 32 18 32 17 32 17 179.8724 -0.1383 -179.9557 -59.4499 59.5391 0.048 -179.9479 179.7669 -0.2211 179.9309 -0.0712 179.9814 -0.0212 -0.0082 179.9892 -179.973 0.0238 0.0157 -179.9876 0.0292 180.025 -179.9814 0.0144 -180.0194 -0.043 -0.0068 179.9696 179.9888 -0.0086 -0.0069 179.9957 -0.0079 -179.9846 179.9953 0.0186 179.6567 -0.3414 -0.3518 179.6501 -179.9433 0.0463 0.0649 -179.9455 179.9788 -0.0734 -0.0298 179.9181 -179.9369 -59.9776 60.1052 60.8857 -179.1551 -59.0723 -60.7545 59.2047 179.2875 179.9362 -0.0553 -0.0534 179.9551 -0.0172 179.9502 -179.9639 0.0035 -179.9829 0.0272 0.0085 -179.9813 0.0281 -179.9822 -179.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.503719 0.000000 8.657614 4.643946 0.000000 6.272002 5.570218 2.748713 0.000000 10.163437 1.364166 3.617168 4.215304 0.000000 7.495693 4.167458 2.443799 1.414305 2.807432 0.000000 8.605923 3.594225 1.358243 2.393766 2.400847 1.431102 0.000000 9.882411 2.309010 2.336025 3.700690 1.404167 2.468705 1.396126 0.000000 9.281601 2.462453 4.163307 3.779632 1.410894 2.440315 2.806108 2.460817 0.000000 7.925733 3.696915 3.694860 2.529148 2.412841 1.406554 2.432659 2.825169 1.390692 0.000000 3.994622 7.886590 4.858364 2.396774 6.522505 3.732705 4.775581 6.096886 5.840845 4.459915 0.000000 12.130044 1.468406 5.998316 6.515584 2.437603 5.106625 4.835208 3.676411 2.883498 4.272422 8.698118 0.000000 5.171097 6.472740 4.038905 1.296735 5.111123 2.384990 3.616605 4.835952 4.364302 2.980146 1.482272 7.230543 0.000000 2.692253 8.885079 6.118097 3.602632 7.531593 4.824929 5.963353 7.235310 6.705281 5.326448 1.405948 9.576320 2.482699 0.000000 4.499863 8.422227 4.799053 2.914585 7.080008 4.306820 5.052624 6.430247 6.606345 5.283140 1.404311 9.376792 2.519942 2.432361 0.000000 13.583296 2.332694 6.935062 7.837282 3.633581 6.423673 5.926629 4.616187 4.346689 5.721783 10.093060 1.514775 8.642265 11.014053 10.696883 0.000000 1.727931 10.195558 7.086736 4.764245 8.835904 6.077285 7.115278 8.440172 8.063470 6.679035 2.407004 10.935598 3.756807 1.394132 2.771933 12.360421 0.000000 3.988491 9.810025 6.013938 4.290996 8.470017 5.693628 6.394345 7.781636 7.993234 6.656940 2.430416 10.772868 3.798542 2.809724 1.398294 12.091222 2.400828 0.000000 2.695529 10.635696 7.071371 5.069612 9.275906 6.468643 7.327813 8.706612 8.653470 7.274613 2.815392 11.501565 4.297420 2.446187 2.427444 12.877263 1.397240 1.397805 0.000000 10.743706 2.519162 2.567582 4.560800 2.174840 3.457731 2.167071 1.088184 3.447335 3.913336 6.938727 3.987169 5.768103 8.118286 7.131391 4.593431 9.264571 8.435682 9.432673 0.000000 9.746786 2.763971 5.246446 4.668241 2.179768 3.416405 3.889328 3.443584 1.083222 2.145878 6.532758 2.592623 5.054768 7.265149 7.404782 4.105604 8.646654 8.772809 9.340685 4.345079 0.000000 7.327265 4.598423 4.595332 2.806273 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97429 1.01003 1.08633 0.92640 1.79407 1.79267 1.80231 0.22756 0.22764 0.22764 0.81822 0.80067 0.91480 0.75516 0.72816 0.96632 1.13230 0.85934 0.94497 0.89807 1.02431 1.17763 1.24711 0.19531 0.34760 0.41657 1.13225 0.85949 0.94558 0.89033 1.07396 1.16356 1.23673 0.26642 0.38863 0.45880 1.15964 0.83041 0.87519 0.73088 0.95599 1.07508 0.92486 -0.01495 0.27974 0.27902 1.17443 0.81398 0.78186 0.27071 0.78073 0.91500 0.85585 -0.04295 -0.02812 0.08947 1.17423 0.81410 0.75320 0.34623 0.83755 0.90399 0.88767 -0.02363 0.05795 0.14496 1.17443 0.81385 0.77773 0.31486 0.94388 0.79791 0.80258 -0.03141 0.08195 0.13726 1.17423 0.81409 0.74325 0.55538 0.91282 0.89411 0.86286 0.13982 0.19277 0.22566 1.17424 0.81410 0.74123 0.53263 0.91826 0.89258 0.85806 0.04190 0.19317 0.23482 1.17433 0.81400 0.75047 0.53142 0.93197 0.87571 0.82581 0.05294 0.12345 0.19185 1.17437 0.81387 0.76025 0.40904 0.91297 0.92693 0.77000 -0.15177 -0.26299 0.20633 1.17441 0.81418 0.75088 0.60730 0.85684 0.82392 0.90956 0.05400 0.10895 0.14849 1.17436 0.81403 0.76530 0.54338 0.90550 0.89231 0.79948 0.03814 0.22723 0.20284 1.17432 0.81398 0.74900 0.53803 0.90757 0.94888 0.78230 0.01022 0.20836 0.23212 1.17436 0.81401 0.75354 0.54404 0.93699 0.93017 0.75878 0.12467 0.12998 0.22823 1.17419 0.81431 0.72617 0.68509 0.86771 0.93069 0.93294 0.12463 0.21694 0.22285 1.17438 0.81395 0.75480 0.60701 0.88705 0.87479 0.83485 -0.02198 -0.04527 0.25184 1.17439 0.81411 0.75737 0.50452 0.92306 0.94375 0.75268 -0.04709 0.13587 0.24186 1.17436 0.81408 0.75413 0.50786 0.95283 0.90166 0.77510 0.16920 -0.04424 0.22564 0.50835 0.20985 0.52012 0.22971 0.51852 0.25194 0.51668 0.27029 0.51670 0.27033 0.51794 0.27125 0.51419 0.22552 0.51415 0.22573 0.51149 0.27907 0.50945 0.25432 0.50932 0.25417 0.51740 0.24603 0.51390 0.22738 0.45913 0.16619 1.8357 1.6903 2.0079 3.2029 -105.8880 -111.9643 -121.6585 19.7349 6.2134 2.3247 7.2823 1.2060 -8.4882 19.7349 6.2134 2.3247 259.4204 -69.7788 -5.1873 35.3405 -34.6104 18.3107 48.5480 -17.9633 6.2799 3.6317 -12017.0825 -1104.9841 -350.8476 749.1317 320.0444 168.5221 -135.1138 187.4013 -139.9135 -2225.4449 -2246.0245 -252.7734 -18.8686 75.5713 34.8601 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 0 261.61899999999986 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.755301 0.000000 8.862069 4.795111 0.000000 6.489162 5.626090 2.630000 0.000000 10.381665 1.397323 3.701172 4.236231 0.000000 7.680749 4.232048 2.418095 1.409733 2.836997 0.000000 8.861603 3.664049 1.382916 2.372979 2.426212 1.441383 0.000000 10.137556 2.372330 2.422821 3.689944 1.414632 2.480421 1.402938 0.000000 9.422738 2.493494 4.209661 3.803991 1.427340 2.457973 2.827236 2.473461 0.000000 8.039874 3.752868 3.704439 2.552180 2.446636 1.418212 2.455799 2.846281 1.406312 0.000000 4.118882 7.992809 4.748242 2.441918 6.595486 3.770562 4.797917 6.131846 5.917964 4.525353 0.000000 12.304915 1.479336 6.134500 6.560667 2.471525 5.154128 4.896315 3.736588 2.900840 4.306432 8.793584 0.000000 5.269060 6.584567 3.927790 1.313125 5.190218 2.416412 3.630392 4.869753 4.452052 3.056401 1.469532 7.335452 0.000000 2.788124 9.033230 6.143837 3.704291 7.646742 4.903429 6.075316 7.351371 6.781233 5.377811 1.424458 9.681738 2.487351 0.000000 4.630146 8.528520 4.568901 2.943044 7.152516 4.350035 5.023358 6.423610 6.724467 5.401434 1.424623 9.503433 2.536941 2.455280 0.000000 13.816183 2.410473 7.187160 7.943012 3.728932 6.534043 6.073442 4.769813 4.396527 5.794719 10.238554 1.525813 8.792416 11.171867 10.874072 0.000000 1.825729 10.358479 7.119881 4.880059 8.964733 6.172093 7.239740 8.568739 8.156154 6.750139 2.441860 11.056547 3.774591 1.404351 2.804421 12.536964 0.000000 4.108679 9.933027 5.841595 4.347868 8.558923 5.756080 6.401741 7.804445 8.116289 6.776118 2.456769 10.908473 3.817726 2.827264 1.407107 12.281139 2.424583 0.000000 2.794316 10.791646 7.025703 5.170637 9.397236 6.560240 7.411387 8.798336 8.771467 7.379555 2.854280 11.640740 4.323301 2.462689 2.457053 13.073114 1.408143 1.418022 0.000000 11.037009 2.576472 2.684157 4.548598 2.179246 3.473510 2.175623 1.091940 3.461619 3.938190 6.967768 4.053711 5.795147 8.250260 7.092512 4.775516 9.408667 8.431530 9.521029 0.000000 9.848937 2.779584 5.302517 4.707641 2.199745 3.442848 3.920160 3.465799 1.092925 2.165682 6.627714 2.587555 5.163067 7.331609 7.563674 4.104118 8.731061 8.930694 9.471125 4.367924 0.000000 7.381208 4.645509 4.598690 2.860927 3.435107 2.186027 3.457767 3.942197 2.159417 1.096008 4.283623 4.950450 2.867690 4.870176 5.387159 6.473721 6.273158 6.684811 7.083232 5.034064 2.473704 0.000000 12.028183 2.122035 6.369948 6.530698 2.757359 5.160149 5.086623 4.071278 2.843193 4.185742 8.658056 1.109002 7.200068 9.467544 9.446383 2.188760 10.850918 10.838379 11.500341 4.521042 2.345106 4.698712 0.000000 12.023045 2.122117 6.372148 6.531586 2.758078 5.161041 5.088308 4.073036 2.842682 4.185680 8.658009 1.109018 7.199369 9.464736 9.449505 2.188733 10.848631 10.841325 11.500701 4.523269 2.342935 4.698189 1.803527 0.000000 5.233784 6.542738 4.707260 2.120470 5.190719 2.719833 4.120142 5.172140 4.190590 2.807306 2.186445 7.081256 1.107908 2.635526 3.491335 8.586471 4.036917 4.643131 4.881779 6.191156 4.696323 2.237299 6.859417 6.856733 0.000000 2.910405 8.916992 6.602699 4.013118 7.565473 4.994498 6.307405 7.474482 6.537742 5.173527 2.192110 9.406545 2.701442 1.095407 3.453250 10.922610 2.173608 3.922616 3.449700 8.450015 6.938595 4.472387 9.130738 9.125460 2.375322 0.000000 5.723734 7.958607 3.667414 2.635835 6.623927 3.951047 4.336420 5.732630 6.404104 5.187927 2.174158 9.050343 2.754605 3.441152 1.093660 10.348310 3.898026 2.180332 3.451474 6.288522 7.339422 5.396115 9.064038 9.069773 3.842241 4.352009 0.000000 14.360822 3.384324 8.178445 8.730171 4.601941 7.323808 7.005188 5.755763 5.030811 6.434489 10.944984 2.169682 9.481598 11.789018 11.673028 1.105129 13.174964 13.077884 13.796123 5.843232 4.519375 6.979673 2.536438 2.535555 9.167541 11.451782 11.211693 0.000000 14.172431 2.661268 7.218839 8.177538 3.993734 6.787649 6.199394 4.861317 4.816260 6.171724 10.512423 2.175711 9.091066 11.498584 11.072641 1.103228 12.842624 12.472984 13.317922 4.721892 4.648689 6.915357 3.105292 2.533600 8.956620 11.302749 10.494103 1.792440 0.000000 14.177062 2.662326 7.218332 8.177652 3.994156 6.787773 6.199218 4.861205 4.816895 6.172172 10.513108 2.175700 9.092203 11.501324 11.070882 1.103207 12.845047 12.471333 13.318324 4.721491 4.649639 6.915844 2.532800 3.105275 8.958996 11.307229 10.490240 1.792408 1.788543 0.000000 4.966594 10.473346 6.090557 5.025574 9.131190 6.404273 6.851056 8.244027 8.829533 7.540794 3.449628 11.541154 4.706725 3.922397 2.173445 12.858600 3.416290 1.095149 2.172409 8.756048 9.706432 7.560563 11.518000 11.522901 5.616604 5.017726 2.516622 13.707278 13.002721 12.999442 0.000000 2.925561 11.872600 8.001486 6.247671 10.479720 7.643175 8.457039 9.850692 9.865062 8.473083 3.947884 12.733037 5.416756 3.450050 3.451910 14.162254 2.179519 2.193551 1.093640 10.543891 10.561426 8.164546 12.590871 12.591297 5.951997 4.346332 4.362180 14.889237 14.399336 14.399692 2.516141 0.000000 7.909624 5.546831 1.011549 1.967847 4.326437 2.318745 1.901334 3.207799 4.542209 3.730955 3.816010 6.797338 3.173154 5.230661 3.559004 7.956957 6.146347 4.832694 6.016010 3.641138 5.611583 4.443231 6.950409 6.952629 4.086071 5.773294 2.662982 8.903283 8.036203 8.035572 5.115059 6.989994 0.000000 1.0395073 0.0983279 0.0899351 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8541 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.81133322640 -1243.90010742757 -0.088774201168 -1244.09342147979 -0.193314052221 -1244.10057063125 -0.007149151460 -1244.11916186391 -0.018591232657 -1244.12028418490 -0.001122320998 -1244.12033450736 -0.000050322455 -1244.12034997649 -0.000015469130 -1244.12036357226 -0.000013595769 -1244.12036331783 0.000000254424 -1244.12036378730 -0.000000469470 -1244.12036390309 -0.000000115788 -1244.12036393058 -0.000000027484 -1244.12036393184 -0.000000001260 -1244.12036393187 -0.000000000037 -1244.12036393188 -0.000000000011 -1244.12036393191 -0.000000000023 -1244.12036393 17 1.239815289080e+03 -5.624370090256e+03 1.788492190217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.22202228e-01 6.65006658e-01 7.89979082e-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 33 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031281664 0.033323191 -0.001382098 0.015656621 0.000040647 -0.001222971 -0.023736767 -0.019755439 -0.011908114 0.017897528 -0.005567228 -0.003110653 -0.005808865 -0.008648322 -0.005807126 -0.005730370 -0.007072235 -0.002962096 0.005777435 0.004635169 0.002745487 -0.004500873 0.003698724 0.003133197 0.002931117 0.004301518 0.002524309 -0.007685755 0.004521007 0.003411757 0.015839896 0.008600221 0.003875584 0.001171152 -0.007879848 -0.005751860 -0.023533572 -0.002950341 -0.000881540 0.000314564 0.001068891 0.002946701 0.004392087 -0.011677956 -0.002365854 0.009065699 0.002064273 0.000611057 0.014789547 -0.015212243 0.000318031 0.001042609 -0.010278200 -0.000779042 -0.007283189 -0.002907118 -0.000642553 0.001165863 -0.000982981 -0.000799777 0.003167870 0.004873795 0.003287099 -0.000578654 0.002108745 0.001954466 0.001414608 0.004673444 0.002005873 0.001609940 0.003566118 0.003565733 0.004909184 0.004252774 -0.000911627 0.001137040 0.003584669 0.000464189 0.002530725 -0.000141720 0.000578414 0.003699917 0.004356070 0.002727466 -0.001348854 -0.002020754 0.003058035 -0.001924022 0.002068909 -0.002688035 -0.001404608 -0.003083655 0.000262301 -0.003327812 0.000125518 0.000006986 0.009631605 0.006314356 0.003736662 0.033323191 0.008135169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.13590451730 -1244.13608413108 -0.000179613778 -1244.13608458529 -0.000000454206 -1244.13608383594 0.000000749341 -1244.13608266177 0.000001174172 -1244.13608436169 -0.000001699915 -1244.13608433417 0.000000027520 -1244.13608437006 -0.000000035896 -1244.13608437149 -0.000000001423 -1244.13608437161 -0.000000000125 -1244.13608437162 -0.000000000006 -1244.13608437162 -0.000000000007 -1244.13608437 12 1.239006876799e+03 -5.590927626771e+03 1.772120763843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707739 -18.798964 -18.781063 -14.021006 -9.976827 -9.976547 -9.971260 -9.964236 -9.956081 -9.942177 -9.938128 -9.930836 -9.930082 -9.927496 -9.923198 -9.921413 -9.914630 -9.904054 -9.899196 -9.186764 -7.012527 -6.998792 -6.998460 -0.975502 -0.970189 -0.867167 -0.817579 -0.779831 -0.767535 -0.719839 -0.707706 -0.683857 -0.681206 -0.663903 -0.611608 -0.585425 -0.569709 -0.564003 -0.541103 -0.515515 -0.498871 -0.479851 -0.471591 -0.460052 -0.437369 -0.429341 -0.426303 -0.416395 -0.400406 -0.394839 -0.392676 -0.383235 -0.377417 -0.365825 -0.364316 -0.351235 -0.347076 -0.346444 -0.335892 -0.326931 -0.326869 -0.308503 -0.302076 -0.295136 -0.286435 -0.274077 -0.270974 -0.246555 -0.233270 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08779 0.92993 1.79371 1.79329 1.80053 0.22801 0.22812 0.22797 0.80831 0.80207 0.88981 0.78966 0.78791 0.94197 1.13234 0.85933 0.94619 0.90822 1.01107 1.13870 1.27679 0.21721 0.31965 0.44783 1.13231 0.85942 0.94973 0.90117 1.05921 1.13100 1.26452 0.25223 0.36956 0.49336 1.15959 0.83049 0.86631 0.73788 0.95089 1.11611 0.89743 -0.02558 0.30525 0.30387 1.17449 0.81401 0.77968 0.30470 0.76549 0.93942 0.81635 -0.03900 -0.09223 0.15467 1.17425 0.81412 0.75369 0.35181 0.83298 0.91344 0.87163 -0.04758 -0.01494 0.20163 1.17446 0.81387 0.77525 0.34131 0.93531 0.80498 0.78852 -0.04389 0.06755 0.17786 1.17425 0.81413 0.74237 0.55927 0.90920 0.91235 0.83936 0.13404 0.16718 0.24115 1.17428 0.81413 0.74199 0.54345 0.90980 0.90423 0.83139 0.03141 0.15518 0.26567 1.17436 0.81403 0.74999 0.54146 0.92391 0.90670 0.78696 0.06820 0.10078 0.22191 1.17439 0.81391 0.75952 0.42242 0.90752 0.89887 0.79282 -0.14001 -0.23183 0.13738 1.17442 0.81421 0.74826 0.60998 0.86248 0.77691 0.94004 0.05784 0.09488 0.16635 1.17438 0.81405 0.76401 0.55341 0.90395 0.90449 0.78007 0.03549 0.22943 0.22046 1.17436 0.81399 0.75032 0.55179 0.90351 0.92045 0.79671 -0.00326 0.19713 0.23041 1.17438 0.81402 0.75332 0.55896 0.93309 0.90109 0.77687 0.11109 0.14368 0.21531 1.17421 0.81433 0.72508 0.69204 0.85717 0.92691 0.93616 0.11856 0.20782 0.23153 1.17451 0.81396 0.74945 0.65768 0.86562 0.84289 0.82404 -0.03318 -0.00412 0.20729 1.17442 0.81413 0.75705 0.51999 0.91614 0.91128 0.77628 -0.04376 0.15009 0.22520 1.17439 0.81410 0.75550 0.52633 0.95125 0.87495 0.78396 0.16633 -0.00365 0.18963 0.50677 0.21763 0.51596 0.23870 0.51597 0.25462 0.51468 0.27443 0.51469 0.27452 0.51660 0.27819 0.51086 0.23754 0.51289 0.23344 0.50741 0.28433 0.50816 0.25767 0.50819 0.25768 0.51442 0.24983 0.51095 0.22952 0.45768 0.17289 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 33 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.061892 -0.257329 -0.412504 -0.142235 0.382419 0.148971 0.164791 -0.493294 -0.371555 -0.288290 0.465011 -0.245382 -0.379739 -0.335401 -0.381808 -0.683822 -0.098131 -0.200823 -0.232801 0.275606 0.245349 0.229410 0.210894 0.210787 0.205215 0.251594 0.253670 0.208269 0.234170 0.234138 0.235750 0.259532 0.369430 0.00000 7.22738230e-01 9.84550185e-01 3.44490808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8370 2.5025 0.8756 3.2255 -105.0804 -114.2506 -122.8207 22.5528 8.2132 2.7740 8.9702 -0.2001 -8.7701 22.5528 8.2132 2.7740 273.2886 -44.1137 -47.1082 44.1632 -28.4931 -25.7291 51.0283 -16.5593 -10.4159 -1.2728 -12367.5884 -1193.0076 -369.2557 862.9308 630.4367 174.1701 -207.6860 373.5507 -227.4549 -2286.8815 -2330.8920 -263.6330 -37.9954 153.9425 34.8966 0 -1244.1360844 3.683E-9 7.328E-5 6.6691268,-0.1487505,-6.5203763,16.7674656,6.1062909,2.0624163 C01 [X(C15H14Cl1N1O2)] 0.7227382 0.9845502 0.3444908 @ -0.000118193 0.000110952 0.000038008 0.000157664 -0.000027472 -0.000054367 -0.000045170 -0.000233490 -0.000086336 0.000106984 0.000015663 -0.000083727 -0.000152369 -0.000065588 0.000017379 -0.000013705 -0.000110435 0.000041455 0.000215219 0.000227325 0.000063471 -0.000014897 0.000146337 0.000066150 -0.000035067 0.000003910 0.000002189 0.000010395 0.000062208 0.000004519 0.000022049 0.000149539 0.000077852 -0.000025463 -0.000004033 0.000036750 -0.000189600 -0.000045204 -0.000054200 -0.000042874 -0.000032393 -0.000026094 -0.000001740 -0.000118933 -0.000046704 0.000050899 -0.000122544 -0.000050834 0.000191234 -0.000137669 -0.000067809 -0.000001819 0.000054120 0.000007571 0.000040516 -0.000023429 -0.000005326 -0.000013634 -0.000023684 -0.000011723 0.000016960 0.000011864 -0.000022696 0.000023340 -0.000010518 -0.000010557 -0.000012759 0.000013520 -0.000002872 -0.000012577 0.000027642 0.000001465 0.000050799 -0.000011701 0.000027600 0.000016639 -0.000004323 0.000007187 0.000011346 0.000023630 0.000034047 -0.000030478 0.000035689 0.000011606 -0.000014144 0.000034098 0.000004995 -0.000012729 0.000024661 0.000019466 -0.000014556 0.000005098 0.000020334 -0.000009409 0.000011654 0.000005370 -0.000152859 0.000013506 0.000035829 261.61899999999986 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278021 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19394.inp" -scrdir="/scratch/" chk=000278021-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 000278021 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000254 0.000072 0.031171 0.009322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.6639299740 226 524 226 72 72 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 33 33 33 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 0 261.61899999999986 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.755301 0.000000 8.862068 4.795111 0.000000 6.489162 5.626090 2.629999 0.000000 10.381665 1.397323 3.701172 4.236231 0.000000 7.680748 4.232049 2.418095 1.409732 2.836998 0.000000 8.861602 3.664049 1.382915 2.372979 2.426212 1.441383 0.000000 10.137555 2.372330 2.422822 3.689943 1.414631 2.480421 1.402938 0.000000 9.422738 2.493494 4.209660 3.803991 1.427340 2.457973 2.827236 2.473461 0.000000 8.039873 3.752869 3.704439 2.552180 2.446637 1.418213 2.455799 2.846281 1.406312 0.000000 4.118881 7.992809 4.748242 2.441918 6.595487 3.770562 4.797917 6.131846 5.917964 4.525353 0.000000 12.304914 1.479336 6.134500 6.560667 2.471525 5.154128 4.896315 3.736587 2.900840 4.306432 8.793584 0.000000 5.269059 6.584567 3.927790 1.313125 5.190218 2.416412 3.630392 4.869753 4.452052 3.056401 1.469532 7.335452 0.000000 2.788124 9.033230 6.143836 3.704291 7.646742 4.903428 6.075316 7.351370 6.781233 5.377811 1.424458 9.681738 2.487350 0.000000 4.630145 8.528520 4.568900 2.943043 7.152515 4.350035 5.023357 6.423609 6.724467 5.401433 1.424623 9.503432 2.536940 2.455279 0.000000 13.816183 2.410473 7.187160 7.943012 3.728932 6.534043 6.073443 4.769814 4.396527 5.794720 10.238554 1.525813 8.792416 11.171867 10.874072 0.000000 1.825729 10.358479 7.119881 4.880059 8.964733 6.172093 7.239740 8.568738 8.156154 6.750139 2.441859 11.056547 3.774590 1.404351 2.804420 12.536964 0.000000 4.108679 9.933027 5.841594 4.347868 8.558923 5.756080 6.401741 7.804445 8.116288 6.776117 2.456769 10.908473 3.817726 2.827264 1.407107 12.281139 2.424583 0.000000 2.794316 10.791646 7.025703 5.170638 9.397237 6.560240 7.411387 8.798336 8.771468 7.379555 2.854281 11.640740 4.323302 2.462689 2.457054 13.073115 1.408143 1.418023 0.000000 11.037008 2.576473 2.684157 4.548597 2.179246 3.473510 2.175622 1.091941 3.461619 3.938191 6.967768 4.053711 5.795146 8.250260 7.092511 4.775517 9.408666 8.431529 9.521029 0.000000 9.848937 2.779584 5.302517 4.707641 2.199746 3.442848 3.920160 3.465799 1.092926 2.165682 6.627714 2.587555 5.163067 7.331610 7.563673 4.104117 8.731061 8.930694 9.471126 4.367925 0.000000 7.381208 4.645509 4.598691 2.860928 3.435107 2.186027 3.457767 3.942197 2.159416 1.096008 4.283623 4.950450 2.867690 4.870176 5.387159 6.473721 6.273158 6.684812 7.083233 5.034064 2.473704 0.000000 12.028182 2.122035 6.369948 6.530697 2.757359 5.160149 5.086623 4.071277 2.843193 4.185742 8.658056 1.109002 7.200067 9.467544 9.446382 2.188760 10.850917 10.838379 11.500341 4.521042 2.345105 4.698712 0.000000 12.023045 2.122117 6.372148 6.531586 2.758078 5.161042 5.088309 4.073036 2.842682 4.185681 8.658009 1.109017 7.199369 9.464737 9.449505 2.188732 10.848631 10.841325 11.500702 4.523269 2.342935 4.698189 1.803527 0.000000 5.233784 6.542738 4.707259 2.120471 5.190719 2.719832 4.120142 5.172140 4.190590 2.807306 2.186445 7.081256 1.107907 2.635526 3.491335 8.586472 4.036916 4.643131 4.881780 6.191155 4.696324 2.237299 6.859417 6.856733 0.000000 2.910405 8.916991 6.602698 4.013118 7.565473 4.994497 6.307405 7.474481 6.537741 5.173526 2.192109 9.406545 2.701441 1.095407 3.453249 10.922610 2.173608 3.922616 3.449700 8.450014 6.938595 4.472387 9.130738 9.125460 2.375322 0.000000 5.723733 7.958607 3.667413 2.635834 6.623927 3.951046 4.336420 5.732630 6.404103 5.187926 2.174158 9.050343 2.754605 3.441152 1.093659 10.348310 3.898025 2.180332 3.451474 6.288521 7.339421 5.396115 9.064037 9.069773 3.842241 4.352008 0.000000 14.360823 3.384325 8.178446 8.730171 4.601942 7.323809 7.005188 5.755763 5.030812 6.434490 10.944984 2.169682 9.481598 11.789019 11.673028 1.105129 13.174964 13.077884 13.796124 5.843233 4.519375 6.979673 2.536439 2.535555 9.167541 11.451782 11.211693 0.000000 14.172431 2.661268 7.218840 8.177538 3.993734 6.787650 6.199394 4.861318 4.816261 6.171724 10.512423 2.175711 9.091067 11.498584 11.072641 1.103228 12.842624 12.472984 13.317923 4.721892 4.648689 6.915357 3.105292 2.533600 8.956621 11.302749 10.494103 1.792440 0.000000 14.177062 2.662325 7.218331 8.177652 3.994155 6.787773 6.199218 4.861205 4.816895 6.172172 10.513108 2.175700 9.092203 11.501324 11.070881 1.103207 12.845046 12.471332 13.318324 4.721491 4.649638 6.915843 2.532799 3.105274 8.958995 11.307228 10.490239 1.792408 1.788542 0.000000 4.966594 10.473347 6.090556 5.025574 9.131190 6.404272 6.851056 8.244027 8.829532 7.540794 3.449629 11.541154 4.706725 3.922397 2.173446 12.858601 3.416290 1.095149 2.172409 8.756047 9.706432 7.560564 11.518000 11.522901 5.616604 5.017727 2.516622 13.707279 13.002721 12.999442 0.000000 2.925561 11.872600 8.001485 6.247671 10.479720 7.643175 8.457039 9.850691 9.865062 8.473082 3.947884 12.733036 5.416756 3.450050 3.451910 14.162254 2.179519 2.193552 1.093639 10.543891 10.561426 8.164546 12.590870 12.591297 5.951997 4.346332 4.362181 14.889238 14.399336 14.399691 2.516142 0.000000 7.909624 5.546831 1.011548 1.967846 4.326437 2.318745 1.901334 3.207799 4.542209 3.730955 3.816010 6.797337 3.173154 5.230660 3.559004 7.956957 6.146347 4.832694 6.016010 3.641137 5.611583 4.443231 6.950408 6.952629 4.086071 5.773293 2.662982 8.903283 8.036203 8.035571 5.115059 6.989994 0.000000 C15H14ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:16,12,18,15,19,9,10,14,8,13,11,17,5,6,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClOON2C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s4;s3s6;s5s7;s5;s6s9;;s2;s4s11;s11;s11;s12;s1s14;s15;s17s18;s8;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0395074 0.0983279 0.0899351 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= 10731 NPrTT= 54396 LenC2= 8541 LenP2D= 27201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.85221583712 -1243.92549982598 -0.073283988859 -1244.10451333558 -0.179013509600 -1244.10993153132 -0.005418195746 -1244.13436246896 -0.024430937637 -1244.13589018577 -0.001527716807 -1244.13603535086 -0.000145165093 -1244.13605946989 -0.000024119034 -1244.13606309394 -0.000003624043 -1244.13611441508 -0.000051321147 -1244.13611433386 0.000000081228 -1244.13611448300 -0.000000149141 -1244.13611469889 -0.000000215893 -1244.13611470894 -0.000000010053 -1244.13611470978 -0.000000000840 -1244.13611470986 -0.000000000075 -1244.13611470988 -0.000000000020 -1244.13611471 17 1.239006568516e+03 -5.590926768167e+03 1.772120154968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858134. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.93D+03 3.93D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.74D+02 4.41D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.85D+00 2.02D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.75D-03 3.81D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.75D-07 6.40D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.54D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.95D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.533 -6.360 190.190 -0.062 0.003 79.926 876.091 8.167 408.591 -0.285 -0.118 119.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2001.100S 2018-03-25T21:49:03.000+02:00 -100.70775 -18.79897 -18.78107 -14.02100 -9.97683 -9.97656 -9.97127 -9.96424 -9.95608 -9.94218 -9.93814 -9.93085 -9.93009 -9.92751 -9.92320 -9.92143 -9.91463 -9.90405 -9.89919 -9.18678 -7.01254 -6.99881 -6.99848 -0.97550 -0.97019 -0.86717 -0.81759 -0.77984 -0.76754 -0.71984 -0.70771 -0.68386 -0.68121 -0.66391 -0.61161 -0.58543 -0.56971 -0.56401 -0.54110 -0.51552 -0.49887 -0.47986 -0.47159 -0.46006 -0.43737 -0.42934 -0.42631 -0.41640 -0.40041 -0.39484 -0.39268 -0.38324 -0.37742 -0.36582 -0.36433 -0.35123 -0.34708 -0.34644 -0.33590 -0.32693 -0.32687 -0.30850 -0.30208 -0.29514 -0.28644 -0.27409 -0.27098 -0.24655 -0.23327 -0.23013 -0.20660 -0.18795 -0.10683 -0.05554 -0.04034 -0.02579 -0.02066 0.00580 0.04504 0.06228 0.07795 0.08450 0.08683 0.09044 0.10279 0.11248 0.11274 0.12832 0.13572 0.13916 0.14833 0.15578 0.15629 0.16550 0.16782 0.17794 0.17943 0.18589 0.19173 0.20387 0.21236 0.21709 0.23084 0.23828 0.24292 0.25704 0.25920 0.26376 0.27529 0.27555 0.27763 0.28742 0.29737 0.30151 0.30259 0.31298 0.31808 0.32232 0.32987 0.33609 0.34607 0.34800 0.35407 0.36451 0.37191 0.37240 0.37284 0.38148 0.38424 0.38633 0.39722 0.40289 0.40441 0.40817 0.41026 0.42050 0.42844 0.43799 0.44678 0.46218 0.46577 0.47162 0.47709 0.50576 0.51068 0.51731 0.52352 0.54671 0.57303 0.58727 0.60102 0.60176 0.60387 0.61434 0.63148 0.63915 0.65034 0.66030 0.68602 0.70644 0.72066 0.73301 0.74359 0.74605 0.76721 0.81553 0.82357 0.83660 0.85589 0.87213 0.88421 0.89696 0.91346 0.93081 0.93513 0.93976 0.96748 0.97666 0.99049 1.01157 1.02329 1.03092 1.06366 1.06734 1.06875 1.07322 1.08366 1.10747 1.13300 1.16484 1.17471 1.19492 1.21785 1.25438 1.27424 1.27487 1.31898 1.33430 1.43264 1.44678 1.54154 1.73905 1.80903 5.87044 5.90262 5.90584 8.80508 22.24616 22.31254 22.48913 22.49246 22.52707 22.52898 22.56718 22.60630 22.62047 22.63555 22.66352 22.68060 22.71029 22.76101 22.77280 31.54533 41.53315 41.56395 217.70678 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 33 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.061914 -0.257323 -0.412478 -0.142123 0.382402 0.148990 0.164775 -0.493429 -0.371499 -0.288373 0.464929 -0.245364 -0.379696 -0.335365 -0.381824 -0.683779 -0.098146 -0.200807 -0.232779 0.275623 0.245351 0.229425 0.210890 0.210784 0.205185 0.251587 0.253671 0.208255 0.234157 0.234127 0.235762 0.259556 0.369427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N C C C C C C C C C C C C C C C -0.061914 -0.257323 -0.043050 -0.142123 0.382402 0.148990 0.164775 -0.217806 -0.126148 -0.058948 0.464929 0.176311 -0.174511 -0.083778 -0.128153 -0.007240 -0.098146 0.034955 0.026777 0.00000 6.82225089e-01 -1.06977090e+00 1.40842047e-02 4.66532631e+02 -6.35976191e+00 1.90189900e+02 -6.15577207e-02 2.89551160e-03 7.99262312e+01 -6.7088 -0.0003 0.0013 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