Gaussian 09 GINC-KIMIK2020 CBGUSER 000035536 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.9826999999999 0 1 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7181.inp" -scrdir="/scratch/" chk=000035536.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035536 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 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 13 13 13 14 14 14 16 16 16 9 9 10 10 15 16 11 12 12 15 11 15 11 13 12 14 17 18 19 20 21 22 23 24 25 1.8159 1.8158 1.8159 1.8158 1.7812 1.8153 1.3428 1.3427 1.3428 1.3427 1.3427 1.3428 1.4909 1.5477 1.4908 1.5478 1.0967 1.0966 1.0965 1.0967 1.0966 1.0965 1.0934 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 12 11 1 1 1 2 2 11 3 3 3 4 4 12 6 6 8 6 6 7 9 9 9 17 17 18 10 10 10 20 20 21 5 5 7 5 5 5 23 23 24 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 2 11 13 11 13 13 4 12 14 12 14 14 8 9 9 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 23 24 25 24 25 25 101.7665 113.3715 113.3734 113.3714 107.2717 110.091 105.8408 110.0873 105.8655 117.1638 107.2712 110.0897 105.8341 110.0971 105.8612 117.1661 126.6259 116.6577 116.7163 126.6277 116.7172 116.6551 111.061 111.0701 111.9612 107.1468 107.6892 107.6983 111.0566 111.0683 111.9701 107.1236 107.7046 107.7028 116.6906 116.6791 126.6301 110.6592 110.4947 109.0386 109.5993 108.4113 108.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 1 1 2 2 13 13 1 1 1 2 2 2 11 11 11 3 3 4 4 14 14 3 3 3 4 4 4 12 12 12 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 8 23 24 25 8 9 7 10 6 10 5 8 6 9 5 7 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 6 7 6 7 6 7 20 21 22 20 21 22 20 21 22 -30.1188 149.9993 65.7445 -55.8332 -175.0996 -0.0036 -179.8697 0.001 179.9061 0.0068 -179.8983 -179.8824 -0.0138 -0.0021 179.864 179.8803 0.0117 59.0358 -120.8439 -59.023 121.0972 179.9913 0.1116 -177.2801 63.5814 -56.8583 -63.6089 177.2526 56.8129 59.5629 -59.5756 179.9847 59.0575 -121.0277 -59.0059 120.9089 -179.9955 -0.0807 -177.297 63.5977 -56.8526 -63.6312 177.2635 56.8132 59.5516 -59.5536 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 9045 NPrTT= 42553 LenC2= 7612 LenP2D= 22828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.86D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00230 0.00232 0.00248 0.00834 0.01360 0.01594 0.02233 0.02454 0.02480 0.03716 0.04914 0.05446 0.05628 0.05637 0.05653 0.05668 0.05826 0.07770 0.07952 0.09833 0.10350 0.12686 0.14533 0.15384 0.15896 0.15994 0.16000 0.16000 0.16003 0.16019 0.16077 0.16663 0.18830 0.19409 0.20693 0.21024 0.24247 0.24911 0.24946 0.24976 0.24997 0.25000 0.25004 0.25020 0.25072 0.25261 0.25717 0.27124 0.27843 0.28521 0.29316 0.33309 0.33717 0.34031 0.34054 0.34071 0.34073 0.34157 0.34183 0.34443 0.34500 0.35077 0.47853 0.51810 0.53291 0.56583 0.56616 0.61517 RFO step: Lambda=-2.25304007D-07. 1 2 3 0.00156984 0.00000161 0.00000000 0.00000145 0.00000021 0.00000021 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 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 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 3.56285 3.57340 3.57242 3.56141 3.39770 3.55642 2.58067 2.56800 2.58388 2.58224 2.57179 2.58990 2.88528 2.87326 2.88660 2.87441 2.08220 2.08341 2.08063 2.08369 2.08242 2.08033 2.07585 2.07576 2.08006 1.75945 2.00838 2.00522 2.00685 1.88920 1.87889 1.90256 1.86201 1.90098 2.02595 1.88975 1.86378 1.89787 1.88151 1.89873 2.02806 2.18340 2.06767 2.03209 2.18432 2.06767 2.03118 1.92219 1.91996 1.91021 1.88902 1.91232 1.90999 1.91979 1.92233 1.90929 1.89401 1.90779 1.91050 2.09660 2.00842 2.17816 1.91558 1.91677 1.83500 1.92387 1.93523 1.93553 0.00901 -3.13268 1.05293 -1.06471 3.13522 0.00488 3.13913 -0.00697 -3.14113 0.00159 3.13589 -3.13497 0.00672 0.00229 -3.13209 3.13318 -0.00851 0.94802 -2.20028 -1.07654 2.05834 3.08486 -0.06344 -3.12622 1.07624 -1.02285 -1.06830 3.13416 1.03507 1.03264 -1.04809 3.13601 1.08378 -2.05102 -0.94357 2.20480 -3.07891 0.06947 -3.13046 1.06585 -1.03476 -1.07582 3.12050 1.01988 1.05043 -1.03644 -3.13706 -0.00002 0.00007 0.00009 -0.00006 -0.00006 0.00001 -0.00015 0.00008 -0.00015 0.00012 0.00009 -0.00014 -0.00004 -0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00015 0.00030 0.00034 -0.00019 0.00024 -0.00024 -0.00015 0.00026 -0.00022 0.00022 0.00019 -0.00031 0.00023 -0.00003 0.00022 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00010 -0.00008 -0.00001 0.00003 0.00000 -0.00003 0.00017 -0.00012 0.00000 -0.00003 0.00001 -0.00018 -0.00003 0.00004 0.00020 -0.00003 0.00002 0.00007 -0.00009 0.00004 -0.00013 0.00009 -0.00007 -0.00006 0.00001 0.00006 0.00003 0.00003 -0.00006 -0.00007 0.00003 0.00008 0.00000 0.00002 -0.00014 0.00014 0.00001 0.00003 0.00019 0.00004 -0.00010 -0.00007 -0.00008 -0.00013 -0.00025 -0.00063 -0.00064 -0.00067 -0.00053 -0.00031 0.00038 0.00042 0.00012 0.00008 -0.00068 -0.00055 0.00016 -0.00006 0.00055 0.00042 0.00056 0.00076 0.00064 0.00084 0.00074 0.00095 -0.00006 -0.00006 -0.00006 0.00004 0.00004 0.00003 -0.00013 -0.00014 -0.00014 0.00028 0.00032 0.00035 0.00039 0.00008 0.00012 -0.00033 -0.00035 -0.00035 -0.00023 -0.00025 -0.00025 -0.00005 -0.00006 -0.00007 -0.00013 0.00030 0.00045 -0.00035 -0.00026 0.00011 -0.00018 0.00006 -0.00017 0.00015 0.00009 -0.00012 -0.00018 -0.00005 -0.00020 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00008 0.00001 -0.00004 -0.00001 -0.00006 0.00007 0.00005 0.00003 -0.00020 0.00010 -0.00002 -0.00028 -0.00012 0.00038 0.00002 0.00000 0.00000 0.00011 -0.00012 0.00003 0.00002 -0.00005 0.00004 0.00010 0.00007 -0.00009 -0.00007 -0.00005 0.00004 0.00011 0.00007 -0.00009 -0.00008 -0.00006 -0.00010 0.00011 0.00000 -0.00005 -0.00006 -0.00009 0.00006 0.00004 0.00009 0.00032 0.00055 -0.00012 -0.00012 -0.00015 0.00027 -0.00023 -0.00003 0.00029 -0.00011 -0.00042 0.00028 0.00002 -0.00034 0.00015 -0.00006 0.00018 -0.00005 -0.00050 -0.00004 -0.00049 0.00013 -0.00032 0.00010 0.00012 0.00008 -0.00005 -0.00003 -0.00007 -0.00010 -0.00007 -0.00012 0.00178 0.00207 0.00176 0.00205 0.00143 0.00171 0.00119 0.00120 0.00117 0.00111 0.00112 0.00109 0.00164 0.00165 0.00161 -0.00028 0.00060 0.00079 -0.00055 -0.00002 -0.00012 -0.00033 0.00033 -0.00039 0.00037 0.00028 -0.00043 0.00005 -0.00008 0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00007 -0.00005 0.00003 -0.00006 0.00004 0.00022 -0.00009 -0.00020 0.00008 -0.00002 -0.00046 -0.00015 0.00042 0.00022 -0.00003 0.00002 0.00019 -0.00020 0.00008 -0.00012 0.00004 -0.00003 0.00004 0.00008 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00010 0.00000 -0.00008 -0.00004 -0.00025 0.00024 0.00000 -0.00002 0.00014 -0.00005 -0.00005 -0.00004 0.00001 0.00019 0.00030 -0.00074 -0.00076 -0.00082 -0.00026 -0.00053 0.00036 0.00071 0.00001 -0.00034 -0.00040 -0.00053 -0.00018 0.00008 0.00049 0.00060 0.00051 0.00026 0.00060 0.00036 0.00088 0.00063 0.00005 0.00007 0.00002 -0.00001 0.00001 -0.00004 -0.00023 -0.00021 -0.00026 0.00207 0.00239 0.00211 0.00244 0.00151 0.00183 0.00086 0.00085 0.00081 0.00088 0.00087 0.00084 0.00160 0.00159 0.00155 3.56257 3.57400 3.57321 3.56086 3.39768 3.55629 2.58034 2.56833 2.58349 2.58261 2.57207 2.58947 2.88533 2.87318 2.88662 2.87434 2.08220 2.08342 2.08062 2.08372 2.08240 2.08031 2.07586 2.07575 2.08004 1.75947 2.00831 2.00517 2.00687 1.88915 1.87893 1.90278 1.86192 1.90078 2.02602 1.88973 1.86332 1.89773 1.88193 1.89896 2.02803 2.18342 2.06786 2.03189 2.18439 2.06755 2.03122 1.92216 1.92000 1.91028 1.88900 1.91228 1.90996 1.91977 1.92237 1.90939 1.89401 1.90771 1.91046 2.09635 2.00867 2.17816 1.91556 1.91691 1.83495 1.92382 1.93520 1.93555 0.00919 -3.13238 1.05219 -1.06548 3.13440 0.00462 3.13859 -0.00662 -3.14042 0.00160 3.13555 -3.13537 0.00620 0.00210 -3.13201 3.13366 -0.00791 0.94853 -2.20002 -1.07593 2.05870 3.08574 -0.06281 -3.12617 1.07630 -1.02283 -1.06831 3.13417 1.03503 1.03241 -1.04830 3.13575 1.08585 -2.04863 -0.94147 2.20724 -3.07740 0.07131 -3.12960 1.06671 -1.03395 -1.07493 3.12137 1.02072 1.05202 -1.03486 -3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000034 0.005740 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.880434e-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 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 13 13 13 14 14 14 16 16 16 9 9 10 10 15 16 11 12 12 15 11 15 11 13 12 14 17 18 19 20 21 22 23 24 25 1.8854 1.891 1.8904 1.8846 1.798 1.882 1.3656 1.3589 1.3673 1.3665 1.3609 1.3705 1.5268 1.5205 1.5275 1.5211 1.1019 1.1025 1.101 1.1026 1.102 1.1009 1.0985 1.0984 1.1007 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 12 11 1 1 1 2 2 11 3 3 3 4 4 12 6 6 8 6 6 7 9 9 9 17 17 18 10 10 10 20 20 21 5 5 7 5 5 5 23 23 24 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 12 15 15 2 11 13 11 13 13 4 12 14 12 14 14 8 9 9 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 7 8 8 23 24 25 24 25 25 100.8089 115.0718 114.8908 114.9838 108.2435 107.6526 109.0087 106.6855 108.9181 116.0782 108.2744 106.7866 108.7402 107.8024 108.7895 116.1991 125.0996 118.4688 116.4304 125.1521 118.4688 116.3778 110.1335 110.0054 109.4468 108.2331 109.5681 109.4342 109.9959 110.1415 109.394 108.5188 109.3082 109.4634 120.1265 115.0742 124.7994 109.7545 109.8228 105.1378 110.2295 110.8808 110.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 12 12 11 11 15 15 12 12 15 15 11 11 1 1 2 2 13 13 1 1 1 2 2 2 11 11 11 3 3 4 4 14 14 3 3 3 4 4 4 12 12 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 16 16 16 11 11 12 12 12 12 15 15 11 11 15 15 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 8 23 24 25 8 9 7 10 6 10 5 8 6 9 5 7 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 6 7 6 7 6 7 20 21 22 20 21 22 20 21 0.5161 -179.4892 60.3286 -61.0036 179.635 0.2798 179.8588 -0.3995 -179.9736 0.0912 179.6732 -179.6206 0.3852 0.1311 -179.4557 179.5178 -0.4877 54.3176 -126.0669 -61.6811 117.9343 176.7496 -3.635 -179.1191 61.6637 -58.6051 -61.2089 179.574 59.3051 59.1659 -60.0512 179.6799 62.0963 -117.515 -54.0628 126.326 -176.4083 3.9804 -179.3622 61.0689 -59.2874 -61.6398 178.7912 58.435 60.1851 -59.3839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.9826999999999 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1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97461 1.01097 1.08867 0.92062 1.80221 1.79812 1.78735 0.22722 0.22767 0.22875 0.91827 0.86489 0.72579 0.92720 0.84825 0.59295 0.74385 1.22400 0.97462 1.01095 1.08886 0.92058 1.80162 1.79543 1.79062 0.22729 0.22795 0.22840 0.91061 0.82996 0.76831 0.91505 0.79270 0.65918 0.74385 1.22399 0.97463 1.01095 1.08900 0.92074 1.80356 1.79359 1.79050 0.22702 0.22818 0.22840 0.93653 0.80563 0.76690 0.94233 0.76569 0.65653 0.74385 1.22400 0.97462 1.01095 1.08884 0.92070 1.80372 1.79650 1.78744 0.22701 0.22788 0.22873 0.93866 0.84336 0.72700 0.94637 0.82567 0.59435 0.74105 1.22733 0.97796 1.00693 1.09183 0.81948 1.79618 1.79424 1.80592 0.21040 0.21130 0.20956 0.68244 0.64949 0.79715 0.41565 0.43750 0.78499 1.15975 0.83015 0.89866 0.72746 0.95129 1.14417 0.84945 -0.17855 0.21592 0.24777 1.15972 0.83021 0.89218 0.72113 1.14889 0.94506 0.86131 0.22092 -0.14217 0.27825 1.15973 0.83021 0.89463 0.72514 1.04452 1.05061 0.85457 0.03025 0.04672 0.26536 1.17456 0.81366 0.70460 1.02579 0.92338 0.83626 0.73873 0.19664 0.15484 0.08795 1.17456 0.81366 0.70423 1.02683 0.94569 0.81335 0.73958 0.20176 0.14739 0.08971 1.17437 0.81401 0.78401 0.26599 0.92954 0.88278 0.76057 -0.22026 0.16419 0.21079 1.17436 0.81401 0.78423 0.26346 0.91112 0.90277 0.75988 -0.01770 -0.05477 0.20927 1.17424 0.81426 0.72752 0.65420 0.88729 0.87330 0.95168 0.17492 0.10960 0.23930 1.17424 0.81426 0.72754 0.65379 0.82040 0.94196 0.94901 0.10711 0.18650 0.23515 1.17434 0.81408 0.77599 0.51828 0.89544 0.91316 0.77854 0.26238 0.10403 0.22410 1.17418 0.81435 0.72565 0.81781 0.83990 0.96915 0.93072 0.14816 0.22597 0.22091 0.50836 0.24756 0.50841 0.24738 0.50836 0.23053 0.50915 0.25367 0.50875 0.24917 0.50815 0.22758 0.50682 0.20300 0.50789 0.21363 0.50683 0.22384 -2.9454 4.1449 -0.5246 5.1118 -117.0148 -133.4653 -129.6986 -3.0435 1.8752 -3.4180 9.7114 -6.7390 -2.9724 -3.0435 1.8752 -3.4180 -42.7363 97.6623 2.5435 -37.2223 54.5600 0.0761 -7.9846 22.8029 -7.9403 6.6147 -3849.6975 -3116.3674 -791.0897 65.2064 8.2658 -114.0158 -53.6207 9.8298 -17.0256 -1130.5518 -823.2360 -653.2032 -19.5239 26.0756 2.2506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.9826999999999 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059835 0.000000 5.884365 5.088729 0.000000 4.953312 5.874414 3.059395 0.000000 6.387241 6.264636 6.329545 6.454112 0.000000 3.116528 3.171971 3.175596 3.114712 4.524792 0.000000 5.161998 5.130515 3.743315 3.830814 2.750679 2.419894 0.000000 3.821562 3.740688 5.135028 5.163506 2.683217 2.419586 2.425513 0.000000 1.885379 1.890962 5.376568 5.308329 5.131946 2.486758 4.254159 2.456240 0.000000 5.305517 5.367314 1.890442 1.884618 5.210223 2.481729 2.461470 4.253944 4.968440 0.000000 2.762555 2.750426 4.394397 4.364284 3.939681 1.365631 2.727468 1.360932 1.526823 3.709644 0.000000 4.359285 4.384629 2.752286 2.765032 3.988097 1.358927 1.367333 2.726553 3.707537 1.527522 2.298789 0.000000 2.780984 2.784221 6.765188 6.687519 5.176424 3.831541 5.097265 2.806026 1.520464 6.276325 2.585349 4.882300 0.000000 6.683208 6.758913 2.781205 2.777066 5.293669 3.827355 2.811470 5.099372 6.277052 1.521074 4.884845 2.588161 7.463931 0.000000 4.875400 4.798066 4.799496 4.879292 1.797986 2.727891 1.366461 1.370517 3.697375 3.697563 2.303480 2.304258 4.175999 4.177321 0.000000 7.627034 7.519661 6.222999 6.395194 1.881975 5.258706 2.914083 4.124310 6.529238 5.024915 5.126769 4.272310 6.848745 4.561401 2.836145 0.000000 3.775562 2.966783 6.865107 7.180543 4.789677 4.146826 5.063531 2.718096 2.163151 6.486805 2.847140 5.040533 1.101854 7.577309 4.016029 6.520684 0.000000 2.967576 3.779288 7.224600 6.760878 4.878025 4.120302 5.077864 2.779160 2.162002 6.454068 2.852063 5.024478 1.102492 7.534218 4.065403 6.587631 1.785985 0.000000 2.929654 2.938071 7.466853 7.377096 6.264608 4.633263 6.133844 3.895341 2.153778 7.113472 3.514339 5.797475 1.101024 8.382452 5.265590 7.949058 1.799717 1.798752 0.000000 6.753095 7.218055 3.776995 2.962495 5.005985 4.115719 2.788250 5.081078 6.453830 2.162527 5.026385 2.856183 7.534517 1.102640 4.069486 4.173472 7.697144 7.442602 8.490427 0.000000 7.180068 6.863773 2.961883 3.772582 4.919430 4.145980 2.723528 5.070390 6.491325 2.163873 5.046527 2.852147 7.580516 1.101967 4.020232 4.024843 7.532989 7.699075 8.541440 1.789414 0.000000 7.371824 7.458567 2.933301 2.922366 6.384892 4.627947 3.900497 6.135005 7.113169 2.153516 5.799333 3.515964 8.381565 1.100861 5.266538 5.553570 8.537392 8.489753 9.250620 1.797340 1.798515 0.000000 7.801211 7.346027 5.599744 6.238130 2.479112 5.139810 2.806236 4.321748 6.612219 4.654691 5.172229 4.068718 7.074027 4.114906 3.015058 1.098493 6.689017 6.978172 8.160558 3.965762 3.368796 5.055606 0.000000 7.480131 7.749278 6.105525 5.818151 2.480012 5.156394 2.810185 4.332617 6.632263 4.664535 5.187774 4.079183 7.071948 4.076559 3.022283 1.098443 6.909610 6.728808 8.166557 3.466029 3.749635 5.030471 1.802145 0.000000 8.561226 8.434476 7.277867 7.463302 2.415645 6.316338 4.005176 4.973059 7.420384 6.111483 6.082101 5.367650 7.584044 5.560897 3.779421 1.100721 7.180945 7.262403 8.675986 5.126506 4.974448 6.505069 1.811133 1.811278 0.000000 0.3114826 0.2584227 0.1733524 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= 211 211 211 211 211 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 42553 LenC2= 7571 LenP2D= 22618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.13D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 210 211 211 211 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2711.43927933421 -2711.48104213642 -0.041762802213 -2711.67522369481 -0.194181558392 -2711.69187591007 -0.016652215254 -2711.72644433803 -0.034568427958 -2711.72688067842 -0.000436340393 -2711.72705993329 -0.000179254870 -2711.72708317229 -0.000023239001 -2711.72720124234 -0.000118070053 -2711.72720116773 0.000000074618 -2711.72720146626 -0.000000298533 -2711.72720181801 -0.000000351749 -2711.72720189573 -0.000000077724 -2711.72720189787 -0.000000002137 -2711.72720189796 -0.000000000089 -2711.72720189799 -0.000000000029 -2711.72720190 16 2.704425258786e+03 -9.986639833593e+03 2.787856204159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15882366e+00 1.63071065e+00 -2.06399751e-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 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001428533 -0.013982402 -0.027558890 0.000402506 -0.017876345 0.025174337 0.009383087 -0.015234397 0.024977610 0.007641575 -0.011249966 -0.027594727 0.023754904 0.020692798 0.007780162 0.000588378 -0.007608143 -0.001012851 -0.010841043 -0.004363656 -0.001372377 0.009605742 0.007785962 0.002801389 0.037380156 0.025958999 0.000583927 -0.044515310 0.001943777 0.002050447 0.018310908 -0.004804677 0.001265949 -0.012478899 -0.014901768 -0.002012029 -0.009150193 0.006054802 0.000815649 0.004613437 0.009865438 0.000672091 -0.012871871 0.028499241 0.000357796 -0.021946718 -0.005817526 -0.005077114 -0.002823944 0.001107732 0.004116828 -0.003087129 0.001711348 -0.003699160 0.000295961 -0.007340223 -0.000520296 0.001545328 0.002846246 -0.004174772 0.001915548 0.002173949 0.004358383 0.003620456 -0.006200135 -0.000604279 -0.002964084 -0.003341289 0.000682701 0.000388027 -0.002379830 -0.003944839 0.002661711 0.006460063 0.001934066 0.044515310 0.012692688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2711.75118775673 -2711.75124197794 -0.000054221208 -2711.75124192750 0.000000050437 -2711.75133398944 -0.000092061944 -2711.75133385877 0.000000130671 -2711.75133406753 -0.000000208760 -2711.75133456291 -0.000000495378 -2711.75133462100 -0.000000058088 -2711.75133462147 -0.000000000475 -2711.75133462160 -0.000000000127 -2711.75133462161 -0.000000000005 -2711.75133462164 -0.000000000035 -2711.75133462 12 2.703374335695e+03 -9.923799930437e+03 2.757256711302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 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 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 O O O O O O V V V V V V V V V V 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97474 1.01124 1.09036 0.92407 1.80240 1.79429 1.79005 0.22741 0.22826 0.22868 0.91824 0.81253 0.75792 0.94430 0.79482 0.68808 0.74386 1.22398 0.97475 1.01125 1.09007 0.92512 1.80255 1.79822 1.78594 0.22744 0.22787 0.22916 0.91962 0.86353 0.70385 0.95174 0.87116 0.61111 0.74386 1.22398 0.97477 1.01122 1.09022 0.92526 1.80347 1.79731 1.78591 0.22724 0.22805 0.22915 0.93288 0.85072 0.70356 0.96078 0.86054 0.61016 0.74386 1.22398 0.97475 1.01121 1.09060 0.92410 1.80304 1.79359 1.79008 0.22723 0.22841 0.22867 0.92783 0.80268 0.75844 0.94867 0.78705 0.68794 0.74109 1.22727 0.97876 1.00648 1.09721 0.83491 1.79237 1.79296 1.80918 0.21121 0.21154 0.20923 0.63037 0.63147 0.83572 0.36414 0.42644 0.88493 1.15978 0.83017 0.89674 0.74099 0.93723 1.14395 0.84371 -0.16793 0.23329 0.25266 1.15974 0.83026 0.88758 0.74349 1.14221 0.93084 0.86218 0.24019 -0.13275 0.29645 1.15976 0.83024 0.89086 0.74599 1.03443 1.04133 0.85377 0.05405 0.06486 0.28006 1.17474 0.81366 0.71206 0.99647 0.90794 0.81102 0.70184 0.15486 0.12598 0.12032 1.17474 0.81366 0.71113 1.00135 0.93632 0.78176 0.70355 0.15447 0.12719 0.12166 1.17446 0.81408 0.78318 0.30400 0.91412 0.86587 0.75149 -0.19258 0.16199 0.21252 1.17446 0.81408 0.78321 0.30295 0.89734 0.88278 0.75181 -0.00989 -0.03754 0.21079 1.17422 0.81428 0.72894 0.66054 0.89729 0.87254 0.94978 0.17001 0.10415 0.22179 1.17423 0.81427 0.72893 0.65963 0.83282 0.93904 0.94640 0.10455 0.17631 0.21800 1.17443 0.81412 0.77603 0.52777 0.87601 0.89975 0.76987 0.24354 0.08508 0.23215 1.17428 0.81432 0.72829 0.81682 0.76197 0.96254 0.96913 0.12655 0.20817 0.25582 0.50399 0.24791 0.50417 0.25229 0.50596 0.23738 0.50479 0.25692 0.50477 0.25410 0.50583 0.23404 0.50482 0.21253 0.50490 0.21256 0.50485 0.24099 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 Cl Cl Cl Cl S N N N C C C C C C C C H H H H H H H H H 0.044779 0.038797 0.040908 0.047855 0.314739 0.129418 0.039813 0.044662 -0.518890 -0.525817 0.210873 0.230021 -0.593542 -0.594179 -0.398737 -0.817901 0.248095 0.243541 0.256660 0.238294 0.241131 0.260132 0.282650 0.282543 0.254155 0.00000 -1.28004402e+00 1.87698268e+00 -2.08780965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2535 4.7708 -0.5307 5.7990 -115.3062 -133.2338 -130.4948 -3.2200 0.4011 0.2085 11.0387 -6.8889 -4.1499 -3.2200 0.4011 0.2085 -54.4181 109.6657 0.1028 -42.4484 61.2650 -4.9689 -12.1592 22.8086 -2.1094 0.8689 -3918.9231 -3209.9689 -830.2934 88.6236 -34.2080 -104.2349 35.2346 -37.0820 32.1577 -1159.8302 -842.5236 -684.8188 11.1394 -7.4751 7.7155 0 -2711.7513346 3.64E-9 7.121E-5 8.2070403,-5.1217065,-3.0853338,-2.3940184,0.298173,0.1550436 C01 [X(C8H9Cl4N3S1)] -1.280044 1.8769827 -0.208781 @ -0.000011056 -0.000000036 0.000020134 0.000031153 -0.000031315 0.000056324 0.000002477 -0.000033357 0.000096673 -0.000023394 0.000026158 0.000069732 0.000006107 -0.000056900 -0.000014522 0.000161472 0.000075794 0.000004233 -0.000070818 -0.000207860 0.000003487 -0.000137126 0.000101477 -0.000000798 -0.000061120 0.000086859 -0.000073500 0.000040012 0.000053312 -0.000167459 -0.000062929 -0.000245494 -0.000026680 -0.000139008 0.000156329 0.000031974 -0.000008711 -0.000059114 0.000011835 0.000040636 -0.000029836 0.000026798 0.000250403 0.000112962 -0.000005701 -0.000033495 0.000010254 -0.000020456 0.000008247 0.000004726 -0.000006940 0.000009120 0.000001943 -0.000003132 -0.000000798 0.000010493 -0.000001991 -0.000013788 0.000000544 0.000002700 -0.000012422 0.000009045 0.000001326 -0.000011271 0.000019703 0.000015385 0.000012195 0.000008671 -0.000010109 0.000007148 0.000000524 -0.000001236 0.000016968 -0.000014878 -0.000008079 311.9826999999999 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000035536 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9Cl4N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.9826999999999 0 1 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7802.inp" -scrdir="/scratch/" chk=000035536-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 000035536 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 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000249 0.000083 0.091256 0.033144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1751.4176024864 218 480 218 81 81 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 25 25 25 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 0 311.9826999999999 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059834 0.000000 5.884366 5.088729 0.000000 4.953312 5.874413 3.059395 0.000000 6.387242 6.264636 6.329546 6.454112 0.000000 3.116528 3.171970 3.175596 3.114712 4.524792 0.000000 5.161998 5.130515 3.743316 3.830814 2.750678 2.419894 0.000000 3.821562 3.740687 5.135028 5.163506 2.683218 2.419586 2.425513 0.000000 1.885379 1.890961 5.376568 5.308329 5.131947 2.486758 4.254159 2.456240 0.000000 5.305517 5.367314 1.890443 1.884617 5.210224 2.481730 2.461470 4.253944 4.968440 0.000000 2.762555 2.750425 4.394397 4.364284 3.939681 1.365631 2.727468 1.360932 1.526824 3.709644 0.000000 4.359285 4.384628 2.752286 2.765031 3.988097 1.358927 1.367333 2.726553 3.707537 1.527522 2.298789 0.000000 2.780984 2.784220 6.765188 6.687518 5.176425 3.831540 5.097264 2.806026 1.520464 6.276325 2.585349 4.882300 0.000000 6.683209 6.758913 2.781205 2.777066 5.293669 3.827355 2.811471 5.099372 6.277052 1.521074 4.884845 2.588161 7.463931 0.000000 4.875400 4.798065 4.799496 4.879293 1.797986 2.727891 1.366461 1.370517 3.697375 3.697564 2.303479 2.304258 4.175998 4.177321 0.000000 7.627034 7.519660 6.223000 6.395194 1.881974 5.258706 2.914083 4.124310 6.529238 5.024915 5.126769 4.272310 6.848745 4.561401 2.836145 0.000000 3.775562 2.966782 6.865107 7.180543 4.789678 4.146826 5.063531 2.718096 2.163150 6.486805 2.847140 5.040532 1.101853 7.577309 4.016028 6.520684 0.000000 2.967577 3.779288 7.224600 6.760878 4.878026 4.120302 5.077863 2.779161 2.162003 6.454069 2.852064 5.024478 1.102493 7.534219 4.065403 6.587631 1.785985 0.000000 2.929653 2.938071 7.466853 7.377096 6.264608 4.633263 6.133843 3.895340 2.153778 7.113472 3.514339 5.797475 1.101023 8.382452 5.265589 7.949057 1.799716 1.798752 0.000000 6.753095 7.218055 3.776995 2.962496 5.005985 4.115720 2.788250 5.081078 6.453831 2.162528 5.026385 2.856183 7.534517 1.102641 4.069487 4.173471 7.697144 7.442602 8.490427 0.000000 7.180068 6.863772 2.961883 3.772582 4.919430 4.145980 2.723529 5.070390 6.491325 2.163873 5.046526 2.852147 7.580515 1.101968 4.020233 4.024843 7.532989 7.699075 8.541440 1.789415 0.000000 7.371825 7.458567 2.933301 2.922366 6.384892 4.627948 3.900498 6.135005 7.113170 2.153516 5.799333 3.515964 8.381565 1.100861 5.266539 5.553571 8.537393 8.489754 9.250620 1.797340 1.798516 0.000000 7.801211 7.346027 5.599745 6.238129 2.479112 5.139810 2.806236 4.321748 6.612219 4.654691 5.172228 4.068718 7.074026 4.114906 3.015058 1.098493 6.689017 6.978172 8.160557 3.965762 3.368796 5.055606 0.000000 7.480132 7.749278 6.105526 5.818151 2.480012 5.156394 2.810185 4.332618 6.632264 4.664535 5.187775 4.079183 7.071948 4.076559 3.022284 1.098444 6.909611 6.728808 8.166556 3.466029 3.749635 5.030471 1.802145 0.000000 8.561226 8.434475 7.277867 7.463302 2.415644 6.316338 4.005176 4.973059 7.420384 6.111483 6.082101 5.367650 7.584044 5.560897 3.779421 1.100721 7.180945 7.262403 8.675985 5.126505 4.974447 6.505069 1.811132 1.811279 0.000000 C8H9Cl4N3S 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 0 311.9826999999999 AuxInfo=1/0/N:13,14,16,11,12,15,9,10,1,2,3,4,6,8,7,5/E:(1,2)(4,5)(7,8)(9,10,11,12)(14,15)/CRV:4.3,5.3,6.3,13.2,14.2,15.2/rA:25ClClClClSN2N2N2CCC3C3CCC3CHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s6s8s9;s6s7s10;s9;s10;s5s7s8;s5;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3114827 0.2584227 0.1733524 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= 9045 NPrTT= 42553 LenC2= 7571 LenP2D= 22618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.13D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2711.46045996101 -2711.48079717954 -0.020337218531 -2711.68922300523 -0.208425825691 -2711.70748929916 -0.018266293937 -2711.75021052059 -0.042721221424 -2711.75097082163 -0.000760301042 -2711.75131493738 -0.000344115751 -2711.75135587276 -0.000040935376 -2711.75124998138 0.000105891377 -2711.75124918187 0.000000799513 -2711.75125043380 -0.000001251936 -2711.75125063170 -0.000000197901 -2711.75125075975 -0.000000128048 -2711.75125076349 -0.000000003743 -2711.75125076368 -0.000000000184 -2711.75125076361 0.000000000067 -2711.75125076371 -0.000000000095 -2711.75125076 17 2.703374447460e+03 -9.923800023042e+03 2.757256722332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183645. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.42D-14 1.28D-09 XBig12= 4.15D+02 1.11D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.42D-14 1.28D-09 XBig12= 1.86D+02 2.69D+00. 75 vectors produced by pass 2 Test12= 1.42D-14 1.28D-09 XBig12= 1.10D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 1.42D-14 1.28D-09 XBig12= 1.04D-03 3.27D-03. 67 vectors produced by pass 4 Test12= 1.42D-14 1.28D-09 XBig12= 4.99D-07 7.01D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.28D-09 XBig12= 9.30D-11 9.87D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.28D-09 XBig12= 8.35D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.006 -21.855 197.082 -0.380 0.633 131.372 299.773 -52.595 390.399 -1.609 2.616 265.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.600S Fri May 5 13:48:14 2017 -100.71034 -100.71003 -100.70764 -100.70742 -88.13399 -14.05420 -14.05295 -14.04474 -10.04708 -10.04415 -10.03918 -10.03132 -10.02990 -9.94686 -9.92137 -9.91540 -9.18895 -9.18867 -9.18625 -9.18607 -7.73515 -7.01525 -7.01502 -7.01254 -7.01240 -7.00116 -7.00087 -7.00041 -7.00005 -6.99847 -6.99828 -6.99771 -6.99746 -5.75826 -5.75247 -5.74528 -0.99038 -0.88345 -0.87804 -0.82387 -0.82130 -0.76110 -0.74943 -0.74668 -0.69889 -0.69390 -0.66837 -0.65888 -0.61582 -0.56265 -0.54781 -0.53224 -0.47148 -0.46085 -0.44279 -0.43543 -0.42945 -0.41872 -0.40484 -0.40089 -0.39032 -0.38606 -0.36250 -0.36187 -0.35708 -0.35410 -0.34643 -0.33241 -0.32623 -0.32526 -0.29074 -0.28807 -0.27379 -0.27328 -0.27061 -0.26990 -0.26376 -0.26106 -0.25169 -0.24196 -0.24114 -0.13122 -0.12092 -0.06991 -0.06711 -0.04215 -0.02661 -0.00940 0.00712 0.04563 0.08018 0.09187 0.09892 0.10382 0.12190 0.13588 0.13674 0.13904 0.15720 0.16276 0.16755 0.17073 0.17709 0.17983 0.19692 0.20084 0.20795 0.22130 0.23371 0.24685 0.24893 0.25808 0.26311 0.27784 0.28804 0.31146 0.32100 0.33268 0.33858 0.34242 0.35209 0.36018 0.36364 0.37940 0.38784 0.40207 0.40303 0.44127 0.44933 0.45680 0.48748 0.49605 0.50363 0.51383 0.52165 0.53108 0.54661 0.57756 0.58013 0.58433 0.59596 0.63027 0.63801 0.64216 0.66253 0.67829 0.68296 0.69162 0.69917 0.71960 0.73664 0.74559 0.75146 0.75818 0.77638 0.78559 0.79599 0.83007 0.83912 0.86414 0.87654 0.89842 0.94846 0.95708 0.98115 1.00204 1.00837 1.03153 1.04167 1.04459 1.07463 1.09499 1.10933 1.11533 1.12521 1.15617 1.16770 1.27529 1.29727 1.32672 1.44670 1.47006 5.08234 5.09174 5.16194 5.86664 5.86968 5.89768 5.89883 5.90227 5.90309 5.90542 5.90980 5.91678 5.91812 5.91963 5.92107 7.42546 8.64898 8.69347 8.71776 8.72529 22.38394 22.40992 22.41469 22.51621 22.52447 22.53314 22.60821 22.61867 31.43407 31.50929 31.53242 191.68672 217.52512 217.56919 217.59401 217.61147 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 Cl Cl Cl Cl S N N N C C C C C C C C H H H H H H H H H 0.044814 0.038822 0.040897 0.047856 0.314632 0.129289 0.039756 0.044603 -0.519064 -0.525693 0.211071 0.229949 -0.593522 -0.594072 -0.398519 -0.817970 0.248092 0.243535 0.256665 0.238261 0.241101 0.260106 0.282661 0.282550 0.254179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl S N N N C C C C C C C C 0.044814 0.038822 0.040897 0.047856 0.314632 0.129289 0.039756 0.044603 -0.519064 -0.525693 0.211071 0.229949 0.154770 0.145397 -0.398519 0.001420 0.00000 -1.46618836e+00 1.74306238e+00 -1.29535825e-01 1.83005735e+02 -2.18550673e+01 1.97081976e+02 -3.80331106e-01 6.32970932e-01 1.31371536e+02 -8.9406 -6.7305 -3.3761 -0.0020 -0.0011 0.0007 9.2725 16.5506 56.5004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1718 16.3828 56.4592 66.0532 83.1667 101.2223 109.9285 114.4249 156.2840 164.7543 192.1671 223.7898 229.7835 249.5602 256.4954 266.6772 271.7277 276.5141 320.1381 328.5193 331.7804 355.6685 424.5698 451.7935 473.1422 556.5581 572.6419 594.8158 651.1616 657.4475 673.1517 682.6885 736.5795 839.6910 852.8679 887.5632 907.0566 980.0274 994.9889 1073.8887 1074.5801 1078.8359 1080.4877 1117.3674 1151.5383 1174.0878 1222.9402 1291.8373 1346.8835 1365.2042 1398.8778 1401.6162 1433.0863 1436.2764 1441.7304 1448.7538 1451.5492 1452.1274 1452.3631 1456.5091 3014.8425 3016.5358 3027.9080 3117.5547 3119.7725 3130.6312 3131.2309 3153.3568 3161.0119 12.2950 7.9956 7.8328 4.5747 14.5636 1.1004 11.3875 4.8712 8.7914 10.8881 10.1571 10.5259 5.0670 3.9296 5.6748 6.2034 1.0939 1.0355 3.5325 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