Gaussian 09 GINC-KIMIK2075 CBGUSER 000250047 EM64L-G09RevD.01 10-Feb-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 275.62899999999985 0 1 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17366.inp" -scrdir="/scratch/" chk=000250047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250047 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 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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 3 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 14 20 4 8 25 9 6 20 33 16 10 12 13 14 16 11 15 11 21 22 17 23 18 24 20 26 27 28 29 19 30 19 31 32 1.702 1.2108 1.3753 1.3926 1.0262 1.31 1.3407 1.4536 1.0304 1.318 1.4719 1.4045 1.4061 1.3839 1.4643 1.4764 1.4982 1.3412 1.0964 1.093 1.3975 1.0889 1.3963 1.0889 1.4502 1.0999 1.1003 1.1009 1.1008 1.3981 1.0891 1.3993 1.0892 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 6 6 20 5 10 10 12 3 3 14 4 4 11 7 7 11 9 9 10 7 7 17 7 7 18 1 1 8 9 9 9 26 26 27 6 6 8 12 12 19 13 13 19 17 17 18 2 2 5 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 25 25 9 20 33 33 16 12 13 13 14 16 16 11 15 15 11 21 21 10 22 22 17 23 23 18 24 24 8 20 20 26 27 28 27 28 28 8 29 29 19 30 30 19 31 31 18 32 32 5 14 14 117.8406 122.2587 119.8825 121.0405 125.2753 115.4142 119.3104 119.2645 121.1264 119.2853 119.5851 120.8804 121.8796 117.2397 116.5347 126.7798 116.6792 123.4206 115.2 121.3775 123.6209 114.3292 122.046 120.055 119.992 119.9487 120.0489 120.0295 119.9208 122.7044 115.2421 122.0536 112.0971 111.7033 112.268 108.1081 105.8405 106.459 122.7684 117.7098 119.5215 120.2072 119.8221 119.9707 120.2042 119.8648 119.9309 119.8966 120.0786 120.0246 117.2609 129.3408 113.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 25 4 4 25 25 3 3 20 33 6 6 33 33 5 5 12 12 13 13 10 10 13 13 10 10 12 12 3 3 16 16 3 3 14 14 4 4 15 15 4 4 4 11 11 11 7 7 21 21 7 7 23 23 7 7 24 24 1 1 8 8 12 12 30 30 13 13 31 31 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 8 8 8 8 9 9 6 6 20 20 20 20 16 16 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 9 9 14 16 14 16 11 15 16 16 2 14 2 14 8 29 11 21 11 21 17 23 17 23 18 24 18 24 1 20 1 20 6 29 6 29 10 22 10 22 26 27 28 26 27 28 9 22 9 22 19 30 19 30 19 31 19 31 2 5 2 5 18 32 18 32 17 32 17 32 178.6808 0.2383 -179.9454 0.2791 -1.4644 178.7601 -179.6609 -0.6053 0.111 -179.9899 179.9308 -0.0954 0.0354 -179.9909 0.0116 -179.8122 -42.6756 137.8214 137.9782 -41.5248 -179.6168 -0.3739 -0.2725 178.9704 179.9775 -0.3571 0.6211 -179.7136 0.3156 -179.637 -179.8988 0.1486 179.6448 -0.5345 -0.1385 179.6822 -37.5569 143.1408 143.2897 -36.0126 54.5113 -66.9981 173.4968 -126.4343 112.0563 -7.4488 -179.474 -0.2241 -0.0007 179.2493 -0.1866 179.7417 -179.4298 0.4985 -0.5121 179.6543 179.8222 -0.0113 -0.0285 -179.9983 179.9274 -0.0424 0.299 -179.8718 -179.6292 0.2 0.0512 -179.7781 179.8846 0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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= 11325 NPrTT= 57749 LenC2= 9162 LenP2D= 28967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00267 0.00998 0.01225 0.01354 0.01610 0.01616 0.01664 0.01736 0.01755 0.01777 0.01799 0.01814 0.01951 0.01991 0.02033 0.02054 0.02067 0.02087 0.02109 0.02112 0.02117 0.02122 0.02217 0.02241 0.02757 0.04198 0.04722 0.07098 0.07216 0.15353 0.15749 0.15996 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16023 0.16116 0.16160 0.16344 0.21257 0.21999 0.22064 0.22085 0.22299 0.22915 0.23035 0.23690 0.24024 0.24515 0.25018 0.25024 0.25124 0.25638 0.25937 0.30190 0.32549 0.33552 0.33604 0.33681 0.33709 0.34141 0.34383 0.34669 0.34907 0.34920 0.34949 0.34984 0.35022 0.35203 0.35383 0.36047 0.37408 0.38300 0.41427 0.41667 0.42753 0.43457 0.45097 0.45491 0.45935 0.46614 0.46874 0.48386 0.51753 0.54471 0.57584 0.59829 0.67910 0.95329 RFO step: Lambda=-9.28491248D-08. 1 2 0.00109247 0.00000059 0.00000035 0.00000008 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 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 3.42374 2.39000 2.61726 2.61838 1.94552 2.51888 2.58726 2.71427 1.93493 2.52242 2.77204 2.69849 2.69600 2.64603 2.74574 2.76855 2.87711 2.59829 2.07607 2.07300 2.65969 2.07047 2.66424 2.07308 2.74691 2.09528 2.09542 2.07939 2.05885 2.67859 2.07076 2.67237 2.07020 2.07017 2.09974 2.13477 2.04868 2.04828 2.24410 2.01298 2.02611 2.03246 2.15618 2.06845 2.05855 2.12560 2.10506 2.05252 2.06392 2.14699 2.07227 2.21673 2.02711 2.03934 2.18721 2.00475 2.09122 2.10897 2.09485 2.07937 2.11564 2.07650 2.09104 2.09278 2.04821 2.14219 1.95067 1.94967 1.93496 1.87865 1.87349 1.87260 2.15025 2.04316 2.08978 2.10203 2.09047 2.09068 2.09530 2.09243 2.09545 2.08588 2.09781 2.09950 2.09653 2.24181 1.94484 -3.13730 0.00685 -3.13809 0.00377 0.00106 -3.14026 -3.13588 0.00377 -0.00102 -3.14150 -3.14107 0.00087 -0.00059 3.14135 -0.00016 3.14126 0.02215 -3.12276 -3.11932 0.01896 -3.13939 0.00415 0.00207 -3.13756 3.13916 -0.00113 -0.00232 3.14058 -0.00042 3.14044 3.14091 -0.00142 -3.14054 0.00123 0.00131 -3.14010 0.02368 -3.12202 -3.11606 0.02143 1.03816 -1.06797 3.12758 -2.10538 2.07167 -0.01596 -3.14110 0.00479 0.00383 -3.13347 -0.00049 -3.14117 3.13916 -0.00152 0.00097 -3.14105 3.14125 -0.00078 0.00009 3.14130 -3.14078 0.00043 -0.00091 -3.14149 3.13977 -0.00081 0.00067 3.14125 -3.14049 0.00009 0.00000 -0.00016 -0.00008 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00000 0.00004 0.00027 0.00049 -0.00048 -0.00026 0.00009 0.00003 0.00010 0.00088 0.00082 0.00089 0.00008 -0.00015 -0.00005 -0.00028 0.00003 0.00002 0.00022 0.00021 -0.00002 -0.00001 0.00001 0.00002 -0.00012 0.00003 -0.00007 0.00009 0.00008 0.00006 0.00009 0.00007 -0.00008 -0.00006 -0.00009 -0.00007 3.42371 2.38980 2.61709 2.61833 1.94555 2.51884 2.58727 2.71442 1.93491 2.52228 2.77190 2.69846 2.69608 2.64598 2.74582 2.76854 2.87705 2.59823 2.07610 2.07303 2.65968 2.07049 2.66422 2.07309 2.74701 2.09528 2.09540 2.07942 2.05887 2.67862 2.07077 2.67238 2.07019 2.07016 2.09971 2.13479 2.04868 2.04807 2.24402 2.01287 2.02630 2.03258 2.15627 2.06842 2.05850 2.12564 2.10510 2.05244 2.06395 2.14692 2.07231 2.21677 2.02701 2.03940 2.18731 2.00463 2.09124 2.10896 2.09490 2.07932 2.11570 2.07646 2.09103 2.09283 2.04805 2.14230 1.95085 1.94959 1.93505 1.87864 1.87335 1.87254 2.15026 2.04325 2.08968 2.10209 2.09047 2.09063 2.09528 2.09240 2.09550 2.08584 2.09777 2.09957 2.09664 2.24178 1.94476 -3.13703 0.00663 -3.13850 0.00330 0.00112 -3.14026 -3.13601 0.00442 -0.00102 -3.14152 -3.14098 0.00082 -0.00048 3.14132 -0.00013 3.14125 0.02053 -3.12424 -3.12096 0.01745 -3.13955 0.00381 0.00195 -3.13788 3.13930 -0.00102 -0.00220 3.14067 -0.00049 3.14031 3.14090 -0.00149 -3.14048 0.00133 0.00131 -3.14006 0.02395 -3.12154 -3.11654 0.02116 1.03825 -1.06794 3.12768 -2.10450 2.07249 -0.01508 -3.14102 0.00464 0.00377 -3.13375 -0.00046 -3.14116 3.13938 -0.00131 0.00095 -3.14106 3.14126 -0.00075 -0.00003 3.14134 -3.14085 0.00052 -0.00084 -3.14143 3.13986 -0.00074 0.00059 3.14119 -3.14058 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000019 0.005807 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302136e-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 3 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 14 20 4 8 25 9 6 20 33 16 10 12 13 14 16 11 15 11 21 22 17 23 18 24 20 26 27 28 29 19 30 19 31 32 1.8118 1.2647 1.385 1.3856 1.0295 1.3329 1.3691 1.4363 1.0239 1.3348 1.4669 1.428 1.4267 1.4002 1.453 1.4651 1.5225 1.375 1.0986 1.097 1.4074 1.0956 1.4099 1.097 1.4536 1.1088 1.1088 1.1004 1.0895 1.4174 1.0958 1.4142 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 3 6 6 20 5 10 10 12 3 3 14 4 4 11 7 7 11 9 9 10 7 7 17 7 7 18 1 1 8 9 9 9 26 26 27 6 6 8 12 12 19 13 13 19 17 17 18 2 2 5 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 25 25 9 20 33 33 16 12 13 13 14 16 16 11 15 15 11 21 21 10 22 22 17 23 23 18 24 24 8 20 20 26 27 28 27 28 28 8 29 29 19 30 30 19 31 31 18 32 32 5 14 14 120.3061 122.3131 117.3806 117.3579 128.5773 115.335 116.0876 116.4515 123.5403 118.5133 117.9464 121.7878 120.6112 117.601 118.254 123.0134 118.7325 127.0095 116.1447 116.8456 125.3178 114.8637 119.818 120.8349 120.0259 119.1391 121.217 118.9749 119.808 119.9074 117.3541 122.7385 111.765 111.7081 110.8649 107.6387 107.3431 107.2923 123.2004 117.0642 119.7354 120.4376 119.7752 119.7872 120.052 119.8874 120.0606 119.5119 120.1958 120.2923 120.1225 128.4462 111.4312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 25 4 4 25 25 3 3 20 33 6 6 33 33 5 5 12 12 13 13 10 10 13 13 10 10 12 12 3 3 16 16 3 3 14 14 4 4 15 15 4 4 4 11 11 11 7 7 21 21 7 7 23 23 7 7 24 24 1 1 8 8 12 12 30 30 13 13 31 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 8 8 8 8 9 9 6 6 20 20 20 20 16 16 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 9 9 14 16 14 16 11 15 16 16 2 14 2 14 8 29 11 21 11 21 17 23 17 23 18 24 18 24 1 20 1 20 6 29 6 29 10 22 10 22 26 27 28 26 27 28 9 22 9 22 19 30 19 30 19 31 19 31 2 5 2 5 18 32 18 32 17 32 17 -179.7542 0.3925 -179.7995 0.2161 0.0609 -179.9234 -179.6725 0.2162 -0.0582 -179.9947 -179.9698 0.05 -0.0337 179.9862 -0.0091 179.9808 1.2688 -178.9208 -178.7239 1.0864 -179.8741 0.238 0.1187 -179.7692 179.8604 -0.0646 -0.1328 179.9422 -0.0238 179.9338 179.9609 -0.0814 -179.94 0.0704 0.0751 -179.9146 1.3566 -178.8788 -178.5369 1.2276 59.4823 -61.1901 179.1972 -120.6295 118.698 -0.9147 -179.9716 0.2746 0.2192 -179.5346 -0.0282 -179.976 179.8607 -0.0871 0.0556 -179.9689 179.9801 -0.0444 0.0053 179.9834 -179.9534 0.0247 -0.0522 -179.994 179.8956 -0.0462 0.0386 179.9803 -179.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.62899999999985 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004706 0.000000 3.027547 4.817161 0.000000 4.402516 5.991465 1.375277 0.000000 3.979627 2.278449 4.158541 4.926544 0.000000 4.514263 3.529154 3.705926 4.126317 1.340735 0.000000 8.718462 10.003919 5.704066 4.341166 8.400427 7.199587 0.000000 2.712415 3.628395 1.392594 2.370560 2.766620 2.443421 6.463771 0.000000 5.183918 7.144181 2.337869 1.310040 6.221217 5.433954 3.854742 3.582749 0.000000 7.254923 8.640456 4.249938 2.899950 7.172416 6.052506 1.471938 5.064998 2.484247 0.000000 6.614873 8.361083 3.663623 2.371554 7.158092 6.175078 2.477901 4.735090 1.476446 1.341179 0.000000 9.443310 10.741590 6.424982 5.055735 9.114289 7.895727 1.404471 7.198149 4.496165 2.505279 3.056712 0.000000 9.557341 10.729862 6.613692 5.310759 9.074287 7.863971 1.406058 7.296414 4.892690 2.483618 3.632844 2.428886 0.000000 1.701965 2.407375 2.415136 3.648880 2.426993 2.813729 7.831318 1.383926 4.750010 6.415664 6.016535 8.568471 8.637579 0.000000 5.125999 7.574637 2.916312 2.512158 7.069825 6.493982 4.943390 4.307517 1.498163 3.714621 2.531936 5.491010 5.923002 5.188600 0.000000 4.039550 4.025633 2.497457 2.808340 2.293978 1.317997 6.135097 1.464271 4.116316 4.893486 4.905308 6.850958 6.888694 2.431955 5.196633 0.000000 10.833459 12.059759 7.811499 6.439605 10.350334 9.092963 2.427264 8.549253 5.873090 3.782699 4.415361 1.397513 2.798619 9.926152 6.805550 8.116229 0.000000 10.932020 12.050429 7.966355 6.640500 10.317297 9.067888 2.427518 8.632335 6.179100 3.767543 4.828865 2.798711 1.396302 9.986026 7.154489 8.149673 2.421358 0.000000 11.514090 12.665708 8.493717 7.124847 10.903323 9.627211 2.804359 9.191571 6.594909 4.276164 5.147262 2.423607 2.423539 10.570185 7.539416 8.698440 1.398114 1.399288 0.000000 2.665500 1.210813 3.755588 4.849804 1.453590 2.482232 8.803087 2.479640 6.046962 7.451564 7.209575 9.538291 9.542495 1.450209 6.606573 2.824726 10.851966 10.856778 11.457361 0.000000 6.866678 7.999456 3.950411 2.717695 6.446409 5.312461 2.177835 4.550447 2.745271 1.096399 2.128877 3.361303 2.750491 5.887871 4.083225 4.230506 4.537191 4.106884 4.837073 6.813339 0.000000 7.281796 9.186713 4.442935 3.247043 8.063355 7.103953 2.748476 5.589214 2.168880 2.132805 1.092951 2.889096 3.974060 6.821326 2.717327 5.833158 4.156877 4.967329 5.044376 8.057845 3.111033 0.000000 9.035499 10.391212 6.074888 4.753813 8.840178 7.666596 2.164982 6.870787 4.183229 2.728149 2.858821 1.088886 3.416976 8.210713 5.125878 6.599386 2.158260 3.887548 3.409332 9.204337 3.656143 2.504531 0.000000 9.247051 10.373770 6.425819 5.225799 8.772656 7.614966 2.166813 7.055693 4.909232 2.692699 3.873956 3.417025 1.088886 8.341268 5.915341 6.674238 3.887500 2.156874 3.409292 9.216332 2.597194 4.413436 4.318960 0.000000 2.601989 4.979692 1.026208 2.109752 4.773270 4.538519 6.314412 2.101531 2.610972 4.858732 4.072748 7.009706 7.232262 2.631228 2.613250 3.423062 8.402109 8.586748 9.106170 4.077380 4.678451 4.705000 6.621371 7.033523 0.000000 4.675241 7.259203 2.899104 2.857969 6.970790 6.532249 5.596331 4.240315 2.166570 4.307348 3.317494 6.322815 6.405552 4.940569 1.099901 5.285318 7.623931 7.689237 8.228710 6.370668 4.464997 3.665466 6.070265 6.217978 2.381247 0.000000 4.890970 7.434326 3.052581 2.922464 7.099379 6.629182 5.688797 4.380442 2.162026 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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 0.74382 1.22404 0.97452 1.00943 1.09196 0.92309 1.80031 1.78734 1.80122 0.22677 0.22795 0.22749 0.90048 0.73469 0.90381 0.86522 0.59398 0.92151 1.13242 0.85925 0.97025 0.83644 1.06205 1.28935 1.06648 0.19323 0.44097 0.37531 1.15910 0.83112 0.82438 0.74360 0.91577 1.00645 1.18510 0.10607 0.19619 0.44930 1.15981 0.83017 0.89560 0.76049 0.83229 1.15527 0.91020 -0.06057 0.24526 0.27515 1.15928 0.83101 0.84050 0.74453 0.92517 1.00529 1.13682 0.09524 0.25927 0.42941 1.15985 0.83020 0.90252 0.74121 0.86206 1.15871 0.86442 -0.10074 0.24118 0.26719 1.17435 0.81392 0.75950 0.39725 0.90072 0.80937 0.90441 -0.11270 0.12119 -0.17956 1.17437 0.81407 0.77095 0.22917 0.90135 0.87708 0.80525 -0.16041 -0.11679 0.15328 1.17435 0.81412 0.76615 0.35255 0.90685 0.88050 0.79201 -0.05631 0.06179 0.20408 1.17440 0.81394 0.75875 0.52452 0.90744 0.90794 0.79750 0.08480 0.09004 0.22206 1.17438 0.81399 0.75540 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0.4147 6.0722 -149.9336 -111.7536 -119.5939 -0.8826 -0.0077 -2.1492 -22.8399 15.3401 7.4998 -0.8826 -0.0077 -2.1492 446.8464 -13.3193 -2.8828 -3.4721 -62.1392 -25.8036 43.2803 -16.5317 5.1619 -22.9030 -13410.0111 -1569.6932 -403.6557 29.8830 -28.6127 263.8042 -80.0149 -25.3627 -105.4257 -2130.7569 -1972.1573 -342.4196 -66.4655 25.0909 43.5111 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 0 275.62899999999985 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134141 0.000000 3.058780 4.879544 0.000000 4.438727 6.091565 1.384996 0.000000 4.072011 2.342201 4.125088 4.942285 0.000000 4.647092 3.638460 3.698950 4.159396 1.369117 0.000000 8.787166 10.215632 5.742036 4.357273 8.562354 7.366678 0.000000 2.787990 3.699333 1.385588 2.403087 2.740295 2.452925 6.565459 0.000000 5.114634 7.200577 2.322000 1.332936 6.236459 5.492035 3.904129 3.596830 0.000000 7.320417 8.816345 4.275883 2.891518 7.277186 6.158561 1.466900 5.139553 2.523085 0.000000 6.565952 8.488644 3.666684 2.402491 7.274656 6.338849 2.543709 4.805562 1.465055 1.374954 0.000000 9.635691 11.342383 6.666264 5.312447 9.823238 8.678415 1.427979 7.649653 4.550041 2.550621 3.085026 0.000000 9.565749 10.612580 6.514069 5.158560 8.733913 7.439363 1.426664 7.104755 5.004132 2.487004 3.792532 2.446219 0.000000 1.811767 2.449226 2.434029 3.695505 2.387835 2.835331 7.949079 1.400221 4.756019 6.510993 6.072760 8.996731 8.504411 0.000000 4.815851 7.421520 2.799313 2.511197 6.923012 6.429426 5.111248 4.182738 1.522503 3.871261 2.570787 5.447989 6.345228 5.016636 0.000000 4.126732 4.118435 2.466035 2.824891 2.298757 1.334809 6.273350 1.452982 4.157348 4.978752 5.042722 7.524531 6.525966 2.440693 5.124994 0.000000 11.027604 12.645129 8.037334 6.670125 11.027503 9.827211 2.465836 8.968629 5.954271 3.830332 4.489545 1.407446 2.818466 10.333760 6.839063 8.737050 0.000000 10.969902 11.998115 7.915287 6.552218 10.072682 8.755832 2.471434 8.512274 6.312008 3.793340 5.006449 2.827132 1.409854 9.911574 7.576782 7.897102 2.446191 0.000000 11.643455 12.953396 8.594409 7.209572 11.148393 9.870285 2.857462 9.358426 6.718829 4.323344 5.293577 2.451811 2.446309 10.753378 7.795472 8.908967 1.417448 1.414159 0.000000 2.795653 1.264735 3.777113 4.907959 1.436331 2.527852 8.965680 2.505008 6.075949 7.578034 7.310442 10.113291 9.348078 1.453605 6.451175 2.860259 11.403078 10.733608 11.692341 0.000000 6.923471 8.077300 3.878705 2.549738 6.376730 5.190111 2.186085 4.487554 2.726547 1.098609 2.112278 3.499129 2.645661 5.886528 4.230446 4.090091 4.651873 4.054156 4.881010 6.819168 0.000000 7.204388 9.365120 4.489201 3.353458 8.285299 7.399101 2.812017 5.729090 2.168236 2.143332 1.096985 2.805964 4.214256 6.923007 2.679930 6.088768 4.175183 5.230615 5.220939 8.225264 3.093882 0.000000 9.317620 11.288277 6.473973 5.196900 9.961203 8.910695 2.192109 7.595212 4.211115 2.800173 2.809215 1.095643 3.445919 8.880131 4.835965 7.678655 2.164046 3.922664 3.437848 10.096065 3.878351 2.165845 0.000000 9.169146 9.925471 6.172144 4.893082 7.932823 6.602077 2.180637 6.565560 5.027863 2.678650 4.053179 3.440401 1.097027 7.949863 6.482064 5.808930 3.915493 2.174585 3.439226 8.664713 2.365216 4.709484 4.355086 0.000000 2.553521 4.993082 1.029524 2.121918 4.710537 4.518208 6.341507 2.071681 2.567127 4.886430 4.026830 7.107800 7.252666 2.611295 2.429665 3.382357 8.507389 8.632371 9.194703 4.061177 4.668358 4.655174 6.764373 7.013790 0.000000 4.388725 7.092622 2.816355 2.866293 6.790223 6.426887 5.814761 4.110845 2.190732 4.553491 3.319233 6.172334 7.012702 4.769845 1.108775 5.179122 7.554490 8.258803 8.501282 6.200786 4.819801 3.455971 5.558288 7.098940 2.262630 0.000000 4.407208 7.115963 2.834618 2.875834 6.814658 6.450640 5.791067 4.133000 2.190075 4.531929 3.306980 6.160394 6.977561 4.792677 1.108847 5.201589 7.538452 8.223151 8.473905 6.224646 4.794376 3.447799 5.561301 7.057351 2.279026 1.789974 0.000000 5.842043 8.515368 3.879017 3.402618 8.003472 7.456535 5.016747 5.264562 2.173062 4.006011 2.631290 5.059096 6.365515 6.116219 1.100366 6.136181 6.392649 7.472724 7.490572 7.551470 4.617137 2.273929 4.276389 6.683906 3.522393 1.779767 1.779245 0.000000 4.993062 5.206765 2.710151 2.495181 3.282950 2.071730 5.302035 2.206466 3.771492 4.091555 4.379340 6.606691 5.465268 3.429762 4.987873 1.089495 7.765506 6.824746 7.868149 3.949670 3.121298 5.465908 6.859139 4.723908 3.731569 5.182396 5.202872 5.895914 0.000000 11.730283 13.511674 8.803650 7.465256 11.979773 10.811637 3.455711 9.816902 6.617364 4.717994 5.166117 2.171053 3.914266 11.156714 7.320659 9.682178 1.095800 3.439055 2.180178 12.284007 5.623220 4.646838 2.485130 5.011293 9.184303 8.026459 8.017736 6.729676 8.742048 0.000000 11.628425 12.413553 8.599838 7.272482 10.373235 9.023238 3.460108 9.060922 7.177983 4.660694 5.946845 3.922631 2.174180 10.448528 8.509821 8.296397 3.441152 1.095504 2.179914 11.155328 4.725635 6.260393 5.018167 2.501068 9.384239 9.172544 9.131236 8.475570 7.208261 4.347113 0.000000 12.738695 14.016388 9.688867 8.304141 12.173098 10.877617 3.952944 10.438932 7.805813 5.418758 6.372484 3.443412 3.440392 11.835685 8.852589 9.952813 2.184313 2.182382 1.095485 12.753612 5.955062 6.244579 4.338726 4.345534 10.289052 9.556844 9.528680 8.501899 8.900123 2.512805 2.515490 0.000000 4.884336 2.527322 5.148443 5.931801 1.023919 2.030427 9.392053 3.764014 7.237602 8.157604 8.233790 10.690543 9.459217 3.318213 7.946738 3.203965 11.854483 10.760471 11.894857 2.098787 7.211303 9.260909 10.880655 8.596284 5.724321 7.803938 7.828795 9.026311 4.090855 12.832169 10.981104 12.894744 0.000000 0.7322990 0.1035887 0.0908126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 218 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 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= 11325 NPrTT= 57749 LenC2= 9109 LenP2D= 28758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1293.98992993807 -1293.43342160086 0.556508337209 -1294.04875674967 -0.615335148812 -1294.28650367959 -0.237746929916 -1294.31121746977 -0.024713790181 -1294.32882633366 -0.017608863887 -1294.32961091884 -0.000784585178 -1294.32973936834 -0.000128449504 -1294.32982083090 -0.000081462563 -1294.32984498470 -0.000024153793 -1294.32986296044 -0.000017975748 -1294.32986660980 -0.000003649353 -1294.32993822456 -0.000071614759 -1294.32993782279 0.000000401761 -1294.32993846332 -0.000000640525 -1294.32993854300 -0.000000079676 -1294.32993857528 -0.000000032283 -1294.32993857749 -0.000000002217 -1294.32993857784 -0.000000000348 -1294.32993857786 -0.000000000017 -1294.32993857785 0.000000000014 -1294.32993858 21 1.289968655164e+03 -5.976177542073e+03 1.921886070325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14354326e+00 1.04208941e+00 1.63137152e-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 7 7 7 7 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 -0.017875693 0.049575229 0.013549896 -0.079873308 0.011311289 0.007780640 0.001356044 -0.004251716 -0.000340544 -0.000703144 -0.013029107 -0.002690661 -0.001962318 0.012239264 0.003241876 0.012221754 -0.022654011 -0.006503471 -0.013226430 0.001651364 0.001684956 0.008269411 -0.002251034 -0.000643923 0.014009222 -0.000063889 -0.002867386 0.014145941 -0.020719950 0.004313905 -0.020309704 0.016951005 -0.005553595 0.001330947 0.005124523 -0.006161670 -0.000862245 -0.005044628 0.004219051 0.006348654 -0.040134772 -0.010591703 -0.003066751 0.011334662 0.000923762 0.015846989 0.017188767 0.003375480 0.004037006 0.003700190 -0.009393651 0.004519928 -0.004936772 0.008802954 0.010854199 -0.003132463 -0.000767281 0.058996735 -0.027444079 -0.010587549 -0.004203328 0.004046123 0.003308372 0.006070002 0.001668351 0.002145030 -0.003132757 0.001297159 -0.003271494 -0.003125492 -0.000683899 0.003872033 -0.003440167 0.001231669 0.000842470 -0.004652456 0.000298503 0.003725246 -0.004793011 0.003074801 -0.003235226 0.001739464 -0.002594426 -0.000649036 -0.007405620 0.001464815 0.000775839 0.002243636 0.000554625 -0.004003321 0.002286943 -0.002052126 0.003362522 0.004573597 -0.001574862 -0.000639797 -0.000218049 0.007855394 0.001976278 0.079873308 0.014265291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.35375460601 -1294.35380717713 -0.000052571119 -1294.35380929465 -0.000002117521 -1294.35380403576 0.000005258889 -1294.35380992791 -0.000005892149 -1294.35381000204 -0.000000074135 -1294.35381008693 -0.000000084888 -1294.35381009482 -0.000000007897 -1294.35381009568 -0.000000000853 -1294.35381009584 -0.000000000166 -1294.35381009590 -0.000000000058 -1294.35381010 11 1.289062718235e+03 -5.943037891670e+03 1.905712566661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727454 -18.739180 -14.088439 -14.081397 -14.068728 -14.051432 -10.018032 -9.996146 -9.980849 -9.967603 -9.958494 -9.930501 -9.925510 -9.922693 -9.921919 -9.918932 -9.918600 -9.918374 -9.917683 -9.917363 -9.206101 -7.031901 -7.017988 -7.017871 -0.980932 -0.963330 -0.933799 -0.839411 -0.798525 -0.790470 -0.778236 -0.738226 -0.718648 -0.693800 -0.686840 -0.670287 -0.623833 -0.613356 -0.587259 -0.567273 -0.555194 -0.531977 -0.514539 -0.502458 -0.487500 -0.477285 -0.449830 -0.432592 -0.430157 -0.415521 -0.413601 -0.411962 -0.403537 -0.394935 -0.390141 -0.383960 -0.379584 -0.362630 -0.360732 -0.345802 -0.342780 -0.342069 -0.320854 -0.317225 -0.307677 -0.296135 -0.293159 -0.273319 -0.270711 -0.251485 -0.239376 -0.238167 -0.215028 -0.211660 -0.188860 -0.110855 -0.090922 -0.049534 -0.044617 -0.034560 -0.027855 0.026978 0.035818 0.065041 0.067442 0.072334 0.084079 0.091224 0.095990 0.098920 0.113878 0.122066 0.123536 0.129480 0.133201 0.138554 0.145536 0.146776 0.158245 0.172851 0.176391 0.188695 0.205014 0.207511 0.215220 0.219607 0.225586 0.232365 0.246218 0.252370 0.256296 0.260531 0.261843 0.267971 0.273684 0.284737 0.290537 0.304017 0.310607 0.310816 0.317157 0.324080 0.330695 0.332133 0.335282 0.344487 0.350199 0.356855 0.359693 0.366864 0.373531 0.381019 0.386935 0.392540 0.399048 0.408192 0.412395 0.418876 0.420584 0.422616 0.427514 0.441377 0.448564 0.454622 0.459241 0.460923 0.474039 0.477295 0.487136 0.499380 0.513291 0.514173 0.538256 0.554452 0.560247 0.563252 0.583820 0.600977 0.609339 0.613104 0.623143 0.634589 0.647149 0.654444 0.667936 0.684389 0.686970 0.690833 0.717066 0.730020 0.752312 0.791405 0.794857 0.800386 0.814192 0.834615 0.848978 0.860441 0.884230 0.900813 0.906000 0.913000 0.931360 0.942534 0.963913 0.975844 1.005541 1.023001 1.035103 1.041874 1.044559 1.065206 1.077869 1.113934 1.123246 1.135417 1.173107 1.191585 1.237403 1.252787 1.277471 1.291482 1.316912 1.339167 1.380372 1.429417 1.440373 1.469655 1.533504 1.711942 5.857903 5.889876 5.910651 8.831311 22.248119 22.284086 22.447407 22.511516 22.530766 22.541789 22.567253 22.586257 22.611733 22.658249 22.674562 22.691034 22.742719 22.770081 31.385304 31.456337 31.480286 31.529690 41.564522 217.737042 137.016912 29.117681 22.045047 22.045370 22.047699 22.046334 15.956962 15.955427 15.954487 15.955880 15.953828 15.955109 15.955471 15.953535 15.954726 15.955467 15.955532 15.955351 15.955134 15.955475 21.398668 20.479590 20.498294 20.497919 2.066490 2.023731 2.502004 1.981600 2.391248 1.601178 2.066741 1.873951 1.851328 1.617207 1.602246 1.570780 1.763624 1.792976 1.683395 1.534698 1.480667 1.492294 1.690101 1.638870 1.614014 1.043449 1.379713 1.341326 1.172441 1.727493 1.113764 1.382513 1.379933 1.614535 1.472636 1.202150 1.343093 1.781678 1.983325 0.964693 1.287902 1.589320 1.501717 1.452348 1.369496 1.618232 2.370858 1.527972 2.043297 1.982463 1.332483 1.240938 1.884188 2.371688 1.650673 1.609156 1.874316 1.420846 1.741764 2.750833 1.835490 1.652178 1.522531 1.791871 2.279389 1.703760 1.154550 1.332848 1.327048 1.640389 2.244250 1.197385 1.215542 1.247746 1.245874 1.956691 1.338483 1.031189 1.434628 1.585135 1.931711 1.113653 2.055507 1.795383 1.261020 1.498559 1.332441 1.422865 1.289339 1.321540 1.563102 1.315705 1.635466 1.586431 1.509066 1.423115 1.352959 1.904518 1.645175 1.422276 1.346076 1.827585 1.436564 1.530486 1.848520 1.388713 1.773584 1.673328 1.480731 1.924124 1.867731 1.774454 1.491956 2.127610 1.926264 2.731034 2.006769 2.587876 2.239832 1.571399 2.407167 1.563157 2.148642 2.136856 1.695627 2.264082 2.631101 1.541152 2.002489 2.950699 2.515520 2.909105 2.291061 2.048557 2.470349 2.242857 2.509014 2.184556 2.889569 2.144199 2.869300 2.040364 2.275505 2.436264 2.371574 2.997836 2.637437 2.288132 2.890030 2.552193 2.352234 2.590870 2.666216 2.554180 2.596887 2.825399 2.679224 2.719653 2.955313 2.887080 2.897676 2.958954 2.936951 2.838047 2.872053 2.920038 2.892180 2.865230 2.855987 2.548531 2.841607 2.795472 2.621352 2.749308 2.980563 2.646676 2.630817 3.361484 2.818673 3.135786 2.726853 3.597838 2.920031 3.038639 3.559386 3.430176 3.420535 2.959250 3.902673 5.172063 16.515415 16.580272 16.509911 34.879993 57.415791 57.411970 57.412208 57.411413 57.400420 57.405502 57.397988 57.399775 57.392164 57.390021 57.393723 57.393196 57.393970 57.380269 80.094689 80.090417 80.047099 80.046640 105.842789 561.977038 1.289062718235D+03 PT3915.400S 2018-02-10T22:30:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N N N 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 0.042377 -0.225758 -0.417078 -0.003677 -0.426527 0.073408 0.411538 0.551678 0.103915 -0.281384 -0.308960 -0.402678 -0.398633 -0.471372 -0.808439 -0.415776 -0.235171 -0.229219 -0.239707 0.283629 0.254416 0.246050 0.250773 0.244391 0.307018 0.238536 0.246680 0.263869 0.293725 0.231338 0.231935 0.234675 0.354431 0.00000 -14.05143 -10.01803 -9.99615 -9.98085 -9.96760 -9.95849 -9.93050 -9.92551 -9.92269 -9.92192 -9.91893 -9.91860 -9.91837 -9.91768 -9.91736 -9.20610 -7.03190 -7.01799 -7.01787 -0.98093 -0.96333 -0.93380 -0.83941 -0.79852 -0.79047 -0.77824 -0.73823 -0.71865 -0.69380 -0.68684 -0.67029 -0.62383 -0.61336 -0.58726 -0.56727 -0.55519 -0.53198 -0.51454 -0.50246 -0.48750 -0.47728 -0.44983 -0.43259 -0.43016 -0.41552 -0.41360 -0.41196 -0.40354 -0.39494 -0.39014 -0.38396 -0.37958 -0.36263 -0.36073 -0.34580 -0.34278 -0.34207 -0.32085 -0.31723 -0.30768 -0.29613 -0.29316 -0.27332 -0.27071 -0.25148 -0.23938 -0.23817 -0.21503 -0.21166 -0.18886 -0.11085 -0.09092 -0.04953 -0.04462 -0.03456 -0.02785 0.02698 0.03582 0.06504 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0.04027 1.89168 -1.81729 0.28310 0.41632 1.19540 0.31361 -0.15957 -0.19063 0.23625 0.01033 -0.09379 0.19047 -0.19314 0.91347 0.30771 -0.10609 -0.04222 -0.09894 -0.09371 0.23532 -0.10262 -0.20889 0.00394 -0.09835 -0.38979 0.09503 0.31101 0.12856 0.39741 -0.13619 0.22284 -0.05819 0.27638 -0.31169 0.06836 -0.15762 -0.14112 -0.00010 0.01462 0.04055 -0.13624 -0.04866 -0.00278 -0.00153 -0.00056 0.05941 0.00243 -0.00338 0.00038 -0.00375 -0.01203 -0.02199 -0.01479 0.00086 -0.00137 -0.02277 -0.01439 -0.02220 0.00274 -0.00313 -0.02806 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97492 1.00969 1.09312 0.92926 1.80100 1.78390 1.80225 0.22712 0.22871 0.22775 0.90418 0.68413 0.91285 0.91053 0.59598 0.96087 1.13254 0.85916 0.97517 0.86058 1.01888 1.29210 1.06088 0.21432 0.45822 0.39000 1.15912 0.83111 0.82575 0.74558 0.91694 1.00287 1.18178 0.10095 0.18659 0.45743 1.15985 0.83013 0.89409 0.80030 0.81786 1.15046 0.90808 -0.03863 0.24868 0.28234 1.15929 0.83102 0.84099 0.73876 0.92509 0.99706 1.14199 0.11164 0.23699 0.44156 1.16000 0.83006 0.91218 0.77325 0.83587 1.15554 0.84733 -0.08758 0.24418 0.26910 1.17439 0.81395 0.75886 0.41083 0.90960 0.91919 0.76886 -0.17084 -0.28189 0.20980 1.17436 0.81410 0.77207 0.22699 0.89721 0.88770 0.80373 -0.16930 -0.12620 0.17551 1.17440 0.81409 0.76744 0.35068 0.90724 0.86763 0.78383 -0.07536 0.03030 0.20843 1.17441 0.81393 0.75791 0.54868 0.91885 0.94622 0.73337 0.06918 0.10457 0.22146 1.17436 0.81398 0.74987 0.54708 0.89393 0.93979 0.78300 0.07642 0.08309 0.26087 1.17438 0.81403 0.75185 0.55659 0.91748 0.93461 0.75873 0.05310 0.17349 0.24322 1.17440 0.81403 0.75416 0.55585 0.93407 0.91907 0.75116 0.13471 0.10751 0.24941 1.17434 0.81401 0.73134 0.72649 0.90954 0.76424 0.90287 0.05010 0.03608 0.28643 1.17417 0.81433 0.72168 0.72679 0.93957 0.87782 0.92398 0.25555 0.16689 0.20792 1.17430 0.81419 0.76262 0.52495 0.95732 0.85047 0.81367 0.11394 0.15424 0.22694 1.17442 0.81411 0.75502 0.52956 0.92879 0.92400 0.75115 0.07455 0.04094 0.24451 1.17441 0.81414 0.75497 0.53100 0.91503 0.93911 0.75155 -0.02384 0.13614 0.24247 1.17443 0.81416 0.75712 0.53141 0.93862 0.91065 0.74807 0.13328 -0.01108 0.24169 1.17448 0.81410 0.78943 0.16100 0.88418 0.84247 0.78345 0.05190 0.06401 0.16598 0.51290 0.23294 0.51774 0.26791 0.51813 0.25897 0.51557 0.25160 0.48619 0.19609 0.50459 0.25356 0.50437 0.25274 0.50921 0.24101 0.50709 0.19787 0.51584 0.25640 0.51572 0.25379 0.51538 0.25205 0.48624 0.15597 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 N N N N 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 -0.014099 -0.261844 -0.408120 -0.053154 -0.424388 0.060067 0.487254 0.543821 0.171315 -0.288583 -0.322382 -0.377463 -0.394380 -0.395444 -0.808696 -0.392644 -0.237038 -0.234977 -0.238340 0.268985 0.254168 0.214343 0.222905 0.232835 0.317711 0.241847 0.242884 0.249775 0.295036 0.227757 0.230489 0.232569 0.357788 0.00000 2.55466111e+00 8.11704812e-01 -1.17965311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4933 2.0631 -0.2998 6.8198 -151.1146 -105.7010 -128.8328 2.8452 0.0435 -2.2117 -22.5651 22.8485 -0.2833 2.8452 0.0435 -2.2117 522.2997 -31.2546 -9.5546 33.0325 -56.0559 -1.9308 1.9375 -15.1031 -4.8893 -0.6164 -13798.1986 -1776.3473 -167.2460 303.5424 57.3832 196.6645 80.5850 46.2447 99.7748 -2070.9086 -2246.1571 -357.0863 -14.7073 11.1036 71.5585 0 -1294.3538101 7.221E-9 3.513E-5 -16.7766349,16.9872758,-0.2106409,2.1153011,0.032378,-1.6443578 C01 [X(C14H13Cl1N4O1)] 2.5546611 0.8117048 -0.1179653 @ -0.000009327 -0.000006638 0.000007073 0.000156554 -0.000004144 0.000008679 0.000086000 -0.000009936 -0.000018963 -0.000050816 0.000009449 0.000034910 -0.000000619 -0.000029984 0.000005896 0.000033933 0.000054693 -0.000009344 -0.000051781 0.000046540 -0.000005733 -0.000003705 0.000038514 0.000004483 -0.000022730 0.000000828 -0.000068648 0.000040789 0.000012207 -0.000004219 -0.000010450 -0.000037470 0.000021745 -0.000003415 -0.000015472 0.000001780 0.000023005 -0.000020084 0.000003367 0.000063575 0.000008975 0.000008800 -0.000011335 -0.000031933 0.000038493 -0.000040410 -0.000085429 0.000006144 -0.000013854 0.000009468 -0.000004844 -0.000003183 -0.000003755 -0.000005498 0.000011387 -0.000014536 -0.000004186 -0.000210412 0.000018167 -0.000022072 0.000001314 -0.000009376 -0.000006988 -0.000002854 0.000012414 0.000013308 0.000004147 0.000007447 -0.000004877 -0.000002624 -0.000000287 -0.000007396 -0.000005512 0.000013203 0.000003897 0.000003115 0.000018050 0.000004339 -0.000000168 -0.000005793 0.000011808 -0.000001067 0.000013240 0.000006136 0.000007056 0.000011078 -0.000003551 0.000002307 -0.000000357 0.000001435 -0.000004318 0.000001166 -0.000008599 0.000000820 0.000007822 -0.000003897 0.000014580 -0.000008067 -0.000003480 275.62899999999985 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000250047 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.62899999999985 0 1 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18142.inp" -scrdir="/scratch/" chk=000250047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250047 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 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 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| 0.000216 0.000044 0.107648 0.029986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.162027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.9087531362 234 544 234 75 75 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 0 275.62899999999985 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134142 0.000000 3.058780 4.879544 0.000000 4.438727 6.091566 1.384996 0.000000 4.072011 2.342200 4.125089 4.942286 0.000000 4.647092 3.638461 3.698950 4.159396 1.369117 0.000000 8.787167 10.215632 5.742036 4.357273 8.562353 7.366677 0.000000 2.787990 3.699333 1.385588 2.403088 2.740295 2.452926 6.565459 0.000000 5.114634 7.200577 2.321999 1.332935 6.236458 5.492034 3.904129 3.596829 0.000000 7.320418 8.816346 4.275883 2.891518 7.277186 6.158561 1.466900 5.139554 2.523086 0.000000 6.565953 8.488644 3.666684 2.402491 7.274656 6.338849 2.543708 4.805562 1.465056 1.374953 0.000000 9.635691 11.342383 6.666264 5.312447 9.823238 8.678415 1.427980 7.649653 4.550041 2.550620 3.085025 0.000000 9.565749 10.612580 6.514068 5.158559 8.733912 7.439363 1.426663 7.104755 5.004132 2.487004 3.792532 2.446219 0.000000 1.811768 2.449227 2.434029 3.695505 2.387834 2.835331 7.949079 1.400221 4.756018 6.510993 6.072760 8.996730 8.504410 0.000000 4.815851 7.421520 2.799313 2.511197 6.923012 6.429426 5.111249 4.182738 1.522504 3.871261 2.570788 5.447990 6.345228 5.016636 0.000000 4.126732 4.118436 2.466035 2.824891 2.298757 1.334809 6.273350 1.452982 4.157347 4.978752 5.042722 7.524531 6.525966 2.440693 5.124995 0.000000 11.027604 12.645130 8.037334 6.670124 11.027504 9.827212 2.465836 8.968629 5.954271 3.830332 4.489545 1.407446 2.818467 10.333760 6.839063 8.737050 0.000000 10.969903 11.998115 7.915287 6.552218 10.072682 8.755832 2.471434 8.512275 6.312008 3.793340 5.006448 2.827132 1.409855 9.911574 7.576783 7.897102 2.446192 0.000000 11.643455 12.953396 8.594408 7.209572 11.148393 9.870285 2.857461 9.358426 6.718829 4.323343 5.293576 2.451811 2.446309 10.753377 7.795472 8.908966 1.417448 1.414159 0.000000 2.795654 1.264735 3.777113 4.907959 1.436330 2.527852 8.965680 2.505008 6.075949 7.578035 7.310443 10.113291 9.348078 1.453605 6.451176 2.860259 11.403078 10.733609 11.692341 0.000000 6.923472 8.077301 3.878704 2.549738 6.376730 5.190111 2.186084 4.487554 2.726547 1.098610 2.112277 3.499128 2.645661 5.886528 4.230446 4.090092 4.651873 4.054157 4.881010 6.819168 0.000000 7.204388 9.365121 4.489201 3.353458 8.285299 7.399101 2.812017 5.729091 2.168236 2.143332 1.096986 2.805964 4.214256 6.923008 2.679931 6.088768 4.175183 5.230615 5.220939 8.225265 3.093882 0.000000 9.317620 11.288277 6.473972 5.196899 9.961203 8.910695 2.192109 7.595212 4.211115 2.800172 2.809214 1.095643 3.445918 8.880130 4.835965 7.678655 2.164046 3.922665 3.437848 10.096064 3.878350 2.165845 0.000000 9.169146 9.925471 6.172143 4.893082 7.932823 6.602076 2.180638 6.565560 5.027863 2.678651 4.053178 3.440401 1.097027 7.949863 6.482065 5.808930 3.915494 2.174585 3.439226 8.664713 2.365216 4.709484 4.355086 0.000000 2.553521 4.993082 1.029524 2.121918 4.710536 4.518208 6.341507 2.071680 2.567127 4.886430 4.026831 7.107801 7.252666 2.611294 2.429666 3.382357 8.507390 8.632372 9.194703 4.061177 4.668358 4.655175 6.764373 7.013790 0.000000 4.388725 7.092623 2.816355 2.866293 6.790223 6.426888 5.814762 4.110844 2.190732 4.553492 3.319233 6.172335 7.012702 4.769845 1.108775 5.179122 7.554490 8.258803 8.501282 6.200786 4.819801 3.455971 5.558288 7.098940 2.262631 0.000000 4.407208 7.115964 2.834618 2.875834 6.814659 6.450640 5.791067 4.132999 2.190076 4.531929 3.306980 6.160395 6.977561 4.792677 1.108846 5.201589 7.538453 8.223152 8.473905 6.224647 4.794377 3.447799 5.561301 7.057352 2.279027 1.789975 0.000000 5.842043 8.515368 3.879017 3.402617 8.003472 7.456534 5.016747 5.264561 2.173062 4.006010 2.631291 5.059096 6.365514 6.116219 1.100366 6.136181 6.392649 7.472724 7.490572 7.551470 4.617136 2.273929 4.276388 6.683906 3.522393 1.779767 1.779244 0.000000 4.993063 5.206765 2.710151 2.495182 3.282950 2.071731 5.302035 2.206466 3.771491 4.091555 4.379339 6.606691 5.465267 3.429762 4.987873 1.089496 7.765506 6.824746 7.868149 3.949670 3.121298 5.465908 6.859138 4.723907 3.731569 5.182396 5.202872 5.895914 0.000000 11.730284 13.511674 8.803649 7.465255 11.979773 10.811637 3.455711 9.816902 6.617364 4.717993 5.166117 2.171053 3.914266 11.156714 7.320659 9.682178 1.095800 3.439055 2.180177 12.284007 5.623219 4.646837 2.485130 5.011293 9.184304 8.026459 8.017736 6.729675 8.742048 0.000000 11.628425 12.413553 8.599838 7.272482 10.373235 9.023238 3.460107 9.060922 7.177982 4.660694 5.946844 3.922630 2.174179 10.448528 8.509821 8.296397 3.441152 1.095503 2.179914 11.155327 4.725635 6.260393 5.018166 2.501068 9.384239 9.172543 9.131236 8.475569 7.208261 4.347113 0.000000 12.738696 14.016388 9.688867 8.304141 12.173098 10.877616 3.952944 10.438932 7.805813 5.418758 6.372483 3.443412 3.440392 11.835685 8.852589 9.952813 2.184313 2.182382 1.095485 12.753611 5.955061 6.244579 4.338726 4.345535 10.289052 9.556844 9.528681 8.501899 8.900123 2.512805 2.515489 0.000000 4.884336 2.527322 5.148443 5.931802 1.023919 2.030428 9.392053 3.764015 7.237602 8.157605 8.233790 10.690544 9.459217 3.318213 7.946738 3.203966 11.854484 10.760471 11.894857 2.098787 7.211303 9.260909 10.880655 8.596284 5.724320 7.803938 7.828795 9.026311 4.090855 12.832169 10.981104 12.894744 0.000000 C14H13ClN4O 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 0 275.62899999999985 AuxInfo=1/0/N:15,19,17,18,12,13,11,10,16,9,7,8,14,20,1,6,4,3,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:33ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;;s3;s4;s7;s9s10;s7;s7;s1s8;s9;s6s8;s12;s13;s17s18;s2s5s14;s10;s11;s12;s13;s3;s15;s15;s15;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7322990 0.1035887 0.0908126 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= 11325 NPrTT= 57749 LenC2= 9109 LenP2D= 28758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1294.00212684059 -1292.83069057925 1.171436261333 -1293.83180928492 -1.001118705663 -1294.29144751476 -0.459638229848 -1294.29227033978 -0.000822825017 -1294.34854684166 -0.056276501884 -1294.35307036659 -0.004523524926 -1294.35364314409 -0.000572777502 -1294.35381121845 -0.000168074360 -1294.35385130281 -0.000040084361 -1294.35385326488 -0.000001962063 -1294.35381777573 0.000035489146 -1294.35381519294 0.000002582789 -1294.35381826017 -0.000003067229 -1294.35381825611 0.000000004060 -1294.35381830107 -0.000000044963 -1294.35381831698 -0.000000015908 -1294.35381831724 -0.000000000261 -1294.35381831729 -0.000000000052 -1294.35381831729 0.000000000001 -1294.35381832 20 1.289062616876e+03 -5.943037511804e+03 1.905712323474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500083. 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= 27495 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= 1.19D-14 1.00D-09 XBig12= 2.37D+03 4.48D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 5.04D+02 4.38D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.61D+00 2.39D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.93D-03 8.01D-03. 80 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.14D-06 1.03D-04. 20 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 7.42D-11 9.14D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 6.26D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.496 8.492 219.378 0.494 -1.029 78.661 1006.960 37.702 466.213 1.574 -3.021 118.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.900S 2018-02-10T22:39:07.000+01:00 -100.72746 -18.73917 -14.08844 -14.08140 -14.06873 -14.05143 -10.01803 -9.99615 -9.98085 -9.96760 -9.95850 -9.93051 -9.92551 -9.92269 -9.92191 -9.91894 -9.91861 -9.91838 -9.91769 -9.91737 -9.20611 -7.03191 -7.01800 -7.01788 -0.98093 -0.96333 -0.93380 -0.83941 -0.79853 -0.79047 -0.77824 -0.73823 -0.71865 -0.69380 -0.68684 -0.67029 -0.62383 -0.61336 -0.58726 -0.56727 -0.55520 -0.53198 -0.51454 -0.50246 -0.48750 -0.47729 -0.44983 -0.43259 -0.43016 -0.41552 -0.41360 -0.41196 -0.40354 -0.39494 -0.39014 -0.38396 -0.37958 -0.36263 -0.36073 -0.34581 -0.34278 -0.34207 -0.32085 -0.31723 -0.30768 -0.29614 -0.29316 -0.27332 -0.27071 -0.25149 -0.23938 -0.23817 -0.21503 -0.21166 -0.18886 -0.11086 -0.09093 -0.04954 -0.04462 -0.03457 -0.02786 0.02698 0.03582 0.06504 0.06744 0.07233 0.08407 0.09122 0.09599 0.09892 0.11388 0.12206 0.12353 0.12948 0.13320 0.13855 0.14554 0.14677 0.15823 0.17281 0.17637 0.18870 0.20501 0.20751 0.21521 0.21959 0.22558 0.23236 0.24623 0.25227 0.25630 0.26049 0.26184 0.26796 0.27370 0.28473 0.29052 0.30403 0.31059 0.31081 0.31715 0.32407 0.33073 0.33212 0.33528 0.34452 0.35020 0.35685 0.35970 0.36687 0.37354 0.38101 0.38692 0.39250 0.39903 0.40819 0.41239 0.41889 0.42059 0.42257 0.42752 0.44138 0.44857 0.45463 0.45923 0.46093 0.47404 0.47729 0.48715 0.49939 0.51328 0.51417 0.53826 0.55445 0.56023 0.56326 0.58383 0.60098 0.60934 0.61312 0.62314 0.63460 0.64717 0.65444 0.66794 0.68437 0.68699 0.69084 0.71707 0.73002 0.75233 0.79139 0.79485 0.80039 0.81418 0.83460 0.84897 0.86044 0.88423 0.90081 0.90600 0.91300 0.93134 0.94254 0.96390 0.97584 1.00549 1.02299 1.03509 1.04188 1.04452 1.06516 1.07786 1.11389 1.12324 1.13539 1.17310 1.19155 1.23741 1.25278 1.27745 1.29144 1.31690 1.33916 1.38035 1.42944 1.44037 1.46966 1.53350 1.71194 5.85792 5.88987 5.91063 8.83130 22.24811 22.28408 22.44740 22.51151 22.53076 22.54178 22.56725 22.58625 22.61173 22.65824 22.67456 22.69103 22.74272 22.77008 31.38530 31.45634 31.48029 31.52969 41.56453 217.73703 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 N N N N 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 -0.014089 -0.261850 -0.408181 -0.053073 -0.424327 0.060080 0.487206 0.543918 0.171257 -0.288570 -0.322325 -0.377514 -0.394331 -0.395585 -0.808686 -0.392582 -0.237031 -0.234988 -0.238331 0.268967 0.254141 0.214327 0.222936 0.232825 0.317724 0.241843 0.242884 0.249767 0.294982 0.227761 0.230498 0.232571 0.357778 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 20 Cl O N N N N C C C C C C C C C C C C C C -0.014089 -0.261850 -0.090458 -0.053073 -0.066549 0.060080 0.487206 0.543918 0.171257 -0.034429 -0.107998 -0.154579 -0.161506 -0.395585 -0.074191 -0.097601 -0.009271 -0.004490 -0.005760 0.268967 0.00000 -2.52705890e+00 9.01887915e-01 -1.27346602e-03 5.00495893e+02 8.49242596e+00 2.19377653e+02 4.93666931e-01 -1.02936330e+00 7.86607759e+01 -0.0013 0.0021 0.0021 1.4359 3.6518 5.8913 17.2850 27.5002 35.8473 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 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|A|A|A 16.7544 27.4880 35.8066 60.2970 74.9523 99.5729 115.8465 130.1581 141.8094 175.4075 198.5209 224.7641 241.7187 247.5772 265.9941 307.0077 339.4460 345.9457 398.1860 403.3650 474.2433 492.4118 506.7528 512.5362 543.9227 546.4175 568.1823 615.0477 617.4590 624.9579 640.5139 692.9654 693.5201 713.0158 734.9347 767.5309 787.9008 828.8341 843.5565 866.3680 875.2038 898.6203 921.8054 977.3706 983.3718 986.2476 988.4881 1000.6073 1010.7671 1026.3454 1028.4943 1030.5189 1084.6244 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