Gaussian 09 GINC-KIMIK2069 CBGUSER 000216064 EM64L-G09RevD.01 23-Nov-2017 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 245.17226099999993 0 1 AuxInfo=1/0/N:14,12,13,9,11,10,8,7,6,4,5,3,2,1/E:(2,3)(10,11)/CRV:6.3,8.1,12.4,13.1/rA:28SS1P4OOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10443.inp" -scrdir="/scratch/" chk=000216064.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 000216064 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 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 3 9 3 4 5 12 13 11 14 10 10 11 17 10 15 16 18 19 20 21 22 23 24 25 26 27 28 2.0822 1.8159 1.9015 1.6545 1.669 1.4478 1.4462 1.4267 1.4445 1.2176 1.3995 1.4798 1.0258 1.5147 1.1159 1.1106 1.1113 1.1122 1.1011 1.0982 1.0954 1.0958 1.0991 1.1005 1.0934 1.0982 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 11 10 10 11 1 1 1 10 10 15 7 7 8 6 6 6 8 8 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 3 3 3 3 3 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 2 4 5 4 5 5 12 13 14 11 17 17 10 15 16 15 16 16 8 9 9 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 104.3895 122.2903 96.0185 97.5393 117.3241 116.905 102.6352 117.6025 117.527 115.1688 120.3344 120.4179 115.7104 108.0505 105.953 113.7823 109.4272 113.6062 105.6725 121.8495 122.3911 115.5759 110.045 111.7037 101.9608 110.7978 109.7677 112.2429 102.0095 112.259 110.5476 109.7065 109.8274 112.0304 110.6812 111.9846 102.1583 111.6618 110.1812 109.7784 110.954 109.6154 102.7211 111.074 111.0874 111.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 14 14 14 11 11 11 11 11 17 17 10 10 10 17 17 17 1 1 15 15 16 16 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 11 11 11 14 14 14 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 2 4 5 10 15 16 12 12 12 13 13 13 20 21 22 23 24 25 8 18 19 26 27 28 7 9 7 9 6 18 19 6 18 19 7 8 7 8 7 8 135.2757 -96.9443 6.6962 88.9398 -153.8667 -38.2083 -164.3846 -33.1529 96.4756 161.9349 29.7568 -100.1296 171.7038 54.344 -71.5476 69.5693 -55.733 -173.1375 75.7346 -47.7717 -167.823 51.5373 -71.5033 170.3151 -9.9302 174.8829 -167.8141 16.999 -109.5042 14.5289 139.0547 49.3749 173.408 -62.0662 86.3405 -98.5013 -28.5867 146.5714 -146.4096 28.7486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 168 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 28 28 28 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= 7750 NPrTT= 36918 LenC2= 7056 LenP2D= 21709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00501 0.00520 0.00595 0.00781 0.00816 0.00980 0.01085 0.01328 0.01512 0.02718 0.04095 0.05445 0.06766 0.06882 0.07443 0.07636 0.10050 0.10147 0.10217 0.10602 0.10764 0.10816 0.11202 0.11621 0.12205 0.12486 0.14462 0.14967 0.15267 0.15454 0.15818 0.15942 0.16024 0.16048 0.16191 0.16279 0.16630 0.16842 0.17589 0.18384 0.19992 0.21907 0.22203 0.23485 0.23798 0.24267 0.25521 0.25560 0.28108 0.28614 0.29964 0.31538 0.32097 0.32494 0.32658 0.32769 0.33573 0.33663 0.33785 0.33820 0.33911 0.34203 0.34227 0.34290 0.34416 0.35383 0.35939 0.38889 0.39554 0.40033 0.40778 0.41614 0.44015 0.45146 0.46929 0.92730 1.16000 RFO step: Lambda=-1.31010834D-07. 1 2 3 0.00249738 0.00000544 0.00000000 0.00000491 0.00000017 0.00000017 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 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 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 4.31057 3.61012 3.89247 3.26261 3.35051 2.80988 2.79809 2.76196 2.78842 2.39522 2.62134 2.76456 1.94525 2.89491 2.08261 2.07980 2.09219 2.08149 2.07694 2.08530 2.08655 2.07970 2.08731 2.08753 2.09344 2.08894 2.08214 1.76598 2.08522 1.71565 1.81359 2.08552 2.00838 1.69100 2.06984 2.07871 1.96937 2.13107 2.06389 2.07284 1.99719 1.78977 1.88065 1.89698 1.96680 1.92419 2.16461 2.11974 1.99844 1.99405 1.93282 1.81608 1.86976 1.91378 1.93830 1.81270 1.91846 1.93793 1.94305 1.91643 1.93227 1.83231 1.92752 1.93275 1.92914 1.92638 1.91462 1.93535 1.93427 1.84587 1.91132 1.91828 1.91794 2.49229 -1.50735 0.22513 1.40467 -2.82787 -0.79754 -3.10911 -0.82577 1.33783 1.85744 -0.45500 -2.67426 -2.91811 1.28463 -0.85943 2.85959 0.77991 -1.34450 1.17394 -0.93907 -3.02293 0.84955 -1.27704 2.92834 -0.09402 3.07748 -3.04561 0.12588 -1.75156 0.39601 2.50115 1.19910 -2.93652 -0.83138 1.63109 -1.53956 -0.35727 2.75527 -2.49544 0.61710 0.00005 0.00000 0.00006 0.00001 -0.00001 -0.00003 -0.00006 0.00009 0.00002 0.00009 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00015 -0.00030 -0.00015 -0.00010 -0.00013 -0.00012 -0.00033 0.00029 0.00003 0.00014 -0.00006 -0.00018 0.00009 0.00009 -0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00003 0.00001 0.00006 -0.00003 -0.00001 0.00005 0.00001 0.00004 0.00007 -0.00024 0.00012 -0.00007 0.00002 0.00009 0.00028 0.00051 -0.00012 -0.00006 0.00003 -0.00004 -0.00007 0.00013 0.00017 -0.00019 -0.00009 0.00007 0.00002 -0.00017 0.00015 -0.00020 -0.00005 -0.00004 0.00007 0.00025 -0.00003 0.00009 0.00007 -0.00004 0.00000 0.00003 -0.00013 -0.00009 0.00020 -0.00008 -0.00012 0.00004 0.00004 0.00004 0.00006 0.00005 -0.00007 0.00001 -0.00008 -0.00104 -0.00128 -0.00124 0.00058 0.00040 0.00061 -0.00088 -0.00104 -0.00098 0.00164 0.00142 0.00143 -0.00155 -0.00163 -0.00148 -0.00301 -0.00292 -0.00305 0.00060 0.00069 0.00077 -0.00053 -0.00051 -0.00047 -0.00052 -0.00032 -0.00008 0.00013 -0.00050 -0.00064 -0.00049 -0.00094 -0.00109 -0.00093 0.00079 0.00060 0.00080 0.00060 0.00090 0.00071 0.00025 0.00007 0.00025 0.00011 -0.00014 -0.00005 0.00004 0.00013 -0.00002 0.00007 -0.00006 0.00000 -0.00005 -0.00009 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00008 0.00001 -0.00022 0.00014 -0.00005 -0.00013 0.00031 -0.00019 -0.00014 -0.00003 0.00002 -0.00002 0.00009 -0.00021 0.00003 0.00009 -0.00006 0.00010 0.00005 0.00002 -0.00009 0.00008 -0.00008 0.00010 -0.00011 0.00000 0.00006 0.00003 0.00004 0.00009 -0.00007 -0.00006 -0.00010 0.00009 0.00000 -0.00014 0.00018 0.00026 -0.00011 -0.00017 -0.00003 0.00003 -0.00001 0.00005 -0.00002 -0.00004 -0.00049 -0.00074 -0.00045 0.00056 0.00041 0.00051 -0.00083 -0.00105 -0.00100 0.00165 0.00161 0.00153 -0.00231 -0.00230 -0.00244 0.00061 0.00037 0.00056 0.00003 0.00001 -0.00001 0.00043 0.00036 0.00039 -0.00005 -0.00033 -0.00057 -0.00085 -0.00109 -0.00102 -0.00094 -0.00058 -0.00051 -0.00043 -0.00025 0.00002 -0.00013 0.00014 -0.00022 0.00005 0.00010 -0.00022 0.00010 0.00001 -0.00027 -0.00018 -0.00028 0.00042 0.00001 0.00021 -0.00012 -0.00018 0.00004 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00007 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00004 0.00008 -0.00046 0.00027 -0.00011 -0.00011 0.00040 0.00009 0.00037 -0.00015 -0.00004 0.00000 0.00005 -0.00028 0.00015 0.00026 -0.00024 0.00002 0.00011 0.00003 -0.00026 0.00023 -0.00029 0.00005 -0.00015 0.00008 0.00031 0.00001 0.00013 0.00016 -0.00011 -0.00007 -0.00007 -0.00004 -0.00009 0.00006 0.00010 0.00014 -0.00007 -0.00013 0.00001 0.00010 0.00004 -0.00002 -0.00002 -0.00012 -0.00152 -0.00203 -0.00168 0.00114 0.00080 0.00111 -0.00172 -0.00209 -0.00199 0.00329 0.00303 0.00296 -0.00386 -0.00393 -0.00392 -0.00240 -0.00255 -0.00249 0.00063 0.00070 0.00076 -0.00010 -0.00015 -0.00008 -0.00058 -0.00065 -0.00065 -0.00072 -0.00159 -0.00166 -0.00143 -0.00152 -0.00159 -0.00137 0.00054 0.00062 0.00067 0.00074 0.00069 0.00076 4.31067 3.60989 3.89258 3.26261 3.35024 2.80971 2.79781 2.76238 2.78843 2.39543 2.62122 2.76438 1.94529 2.89491 2.08259 2.07979 2.09215 2.08147 2.07689 2.08537 2.08660 2.07970 2.08731 2.08752 2.09345 2.08898 2.08215 1.76593 2.08530 1.71519 1.81385 2.08541 2.00827 1.69140 2.06993 2.07908 1.96922 2.13102 2.06390 2.07289 1.99691 1.78993 1.88091 1.89673 1.96681 1.92431 2.16465 2.11948 1.99866 1.99376 1.93287 1.81593 1.86984 1.91409 1.93831 1.81283 1.91862 1.93783 1.94298 1.91636 1.93223 1.83222 1.92758 1.93284 1.92928 1.92631 1.91449 1.93537 1.93437 1.84591 1.91131 1.91826 1.91782 2.49077 -1.50937 0.22344 1.40581 -2.82707 -0.79643 -3.11083 -0.82786 1.33584 1.86073 -0.45196 -2.67130 -2.92197 1.28070 -0.86335 2.85718 0.77736 -1.34699 1.17457 -0.93837 -3.02217 0.84945 -1.27720 2.92825 -0.09459 3.07683 -3.04626 0.12516 -1.75315 0.39435 2.49972 1.19758 -2.93812 -0.83275 1.63163 -1.53894 -0.35660 2.75601 -2.49476 0.61786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.009036 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.072344e-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 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 3 9 3 4 5 12 13 11 14 10 10 11 17 10 15 16 18 19 20 21 22 23 24 25 26 27 28 2.2811 1.9104 2.0598 1.7265 1.773 1.4869 1.4807 1.4616 1.4756 1.2675 1.3872 1.4629 1.0294 1.5319 1.1021 1.1006 1.1071 1.1015 1.0991 1.1035 1.1042 1.1005 1.1046 1.1047 1.1078 1.1054 1.1018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 11 10 10 11 1 1 1 10 10 15 7 7 8 6 6 6 8 8 18 4 4 4 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 3 3 3 3 3 3 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 2 4 5 4 5 5 12 13 14 11 17 17 10 15 16 15 16 16 8 9 9 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.1829 119.4743 98.2994 103.911 119.4917 115.0716 96.8871 118.5933 119.1014 112.8367 122.1011 118.2522 118.7652 114.4304 102.5464 107.7531 108.6889 112.6892 110.2481 124.0232 121.4521 114.5021 114.2506 110.7426 104.0535 107.1295 109.6514 111.0566 103.8602 109.9196 111.0355 111.3283 109.8033 110.7108 104.9835 110.4389 110.7383 110.5316 110.3734 109.6994 110.8875 110.8257 105.7607 109.5107 109.9091 109.8897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 14 14 14 11 11 11 11 11 17 17 10 10 10 17 17 17 1 1 15 15 16 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 3 3 9 9 9 4 4 4 5 5 5 12 12 12 13 13 13 11 11 11 14 14 14 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 2 4 5 10 15 16 12 12 12 13 13 13 20 21 22 23 24 25 8 18 19 26 27 28 7 9 7 9 6 18 19 6 18 19 7 8 7 8 7 142.798 -86.3647 12.8988 80.4816 -162.0251 -45.6957 -178.139 -47.313 76.6518 106.4236 -26.0695 -153.2239 -167.1954 73.6037 -49.2418 163.8423 44.6854 -77.034 67.2615 -53.805 -173.2013 48.6756 -73.1692 167.7813 -5.3868 176.3264 -174.5005 7.2127 -100.3567 22.6896 143.3053 68.7033 -168.2503 -47.6346 93.4544 -88.2101 -20.4703 157.8653 -142.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.17226099999993 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22728 0.97831 1.00734 1.08458 0.85060 1.80496 1.79378 1.79785 0.20945 0.21105 0.21059 0.78928 0.64814 0.69840 0.74729 0.48810 0.54185 0.74110 1.22727 0.97807 1.00900 1.07563 0.94316 1.79022 1.80319 1.80324 0.21228 0.21042 0.21025 0.60192 0.75584 0.75869 0.39892 0.81649 0.82050 0.74229 1.22725 0.95395 1.02584 1.02589 0.49867 1.83332 1.83216 1.82910 0.16165 0.16345 0.16567 0.64802 0.60306 0.55076 0.36974 0.51752 0.38833 1.13239 0.85936 0.93645 0.93825 1.15312 1.12643 1.15421 0.42958 0.35596 0.34441 1.13232 0.85947 0.92815 0.93861 1.23262 1.08215 1.13296 0.47685 0.31540 0.38192 1.13233 0.85945 0.94392 0.87337 1.33866 1.14749 0.95369 0.49805 0.37879 0.12688 1.13243 0.85926 0.97037 0.83459 1.19783 1.18290 1.03534 0.32440 0.32186 0.36140 1.15923 0.83109 0.83079 0.70778 0.97034 0.97107 1.15437 0.14237 0.10659 0.49000 1.17425 0.81408 0.71772 0.85109 0.86458 0.97694 0.84567 0.11810 0.33173 0.14628 1.17451 0.81416 0.79275 0.19805 0.89633 0.85284 0.75525 0.02427 0.03100 0.15686 1.17444 0.81427 0.75363 0.60045 0.83227 0.93596 0.79652 0.10171 0.19920 0.08336 1.17433 0.81437 0.75036 0.66121 0.99161 0.77837 0.87590 0.20671 0.08441 0.14548 1.17434 0.81437 0.75010 0.65989 0.95717 0.73767 0.94693 0.18813 0.06569 0.19230 1.17432 0.81431 0.74956 0.67842 0.98202 0.91097 0.76382 0.20307 0.16338 0.09270 0.49689 0.18599 0.49701 0.19370 0.48505 0.16393 0.50622 0.25740 0.51386 0.26047 0.51195 0.23996 0.50956 0.23712 0.51742 0.25938 0.51690 0.25224 0.50916 0.23337 0.51251 0.24295 0.51808 0.27002 0.51263 0.20850 0.51840 0.26912 1.0094 -4.4831 -1.2514 4.7627 -119.8813 -111.0798 -96.4350 -0.3926 -5.4953 -0.9064 -10.7493 -1.9478 12.6970 -0.3926 -5.4953 -0.9064 -115.9343 -111.2519 -9.6922 5.9181 -35.8375 -14.7446 -28.9363 -36.8738 -10.6942 -7.0226 -3035.8615 -1282.7736 -949.2120 99.0113 -175.5456 175.4161 157.6381 -166.2618 134.5487 -769.5864 -631.1726 -334.7819 96.1423 -75.6721 46.7281 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 0 245.17226099999993 AuxInfo=1/0/N:14,9,11,10,8,7,6,1;12,13,4,5,3,2/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:28S1S1POOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.750959 0.000000 2.281056 2.059808 0.000000 3.053023 3.274915 1.726497 0.000000 3.208024 3.237517 1.773012 2.618874 0.000000 5.150361 6.619882 4.770610 3.448983 4.495660 0.000000 3.649895 6.935078 4.937236 4.617288 4.816596 3.721278 0.000000 3.588298 5.708869 3.675343 3.268279 2.998642 2.456177 2.344841 0.000000 1.910391 5.051162 3.247013 3.799931 3.107923 4.647225 2.445326 2.456332 0.000000 2.901233 5.872543 3.852143 3.721414 3.562076 3.400278 1.267494 1.387155 1.531919 0.000000 4.857907 6.769388 4.779498 3.910733 4.133469 1.461567 2.881970 1.462941 3.842700 2.494238 0.000000 4.510928 3.696270 2.765679 1.486926 3.281488 3.663226 5.811941 4.149038 5.151304 4.924058 4.431847 0.000000 4.176983 3.485435 2.808851 3.982753 1.480686 5.846262 5.976116 4.213625 4.001503 4.712812 5.353350 4.438316 0.000000 4.768792 6.600083 4.791210 3.360408 5.020257 1.475566 3.453524 3.028213 4.617283 3.428066 2.446933 3.844517 6.477949 0.000000 2.403927 5.826478 4.178963 4.796637 4.134965 5.502227 2.574526 3.343294 1.102072 2.154830 4.622941 6.194872 4.862441 5.341511 0.000000 2.478522 4.839797 3.171265 4.010428 2.541435 4.990269 3.287295 2.635033 1.100581 2.204255 4.083695 5.210039 3.130827 5.240135 1.807039 0.000000 3.455396 4.948248 3.003445 2.830054 2.035991 2.874556 3.239939 1.029383 2.560506 2.082222 2.156199 3.608391 3.246015 3.575434 3.596313 2.392511 0.000000 5.245045 7.615519 5.577746 4.745503 5.025266 2.123238 2.449858 2.078472 4.072715 2.566659 1.107138 5.394457 6.223727 2.673123 4.630283 4.475422 3.003587 0.000000 5.643294 7.169221 5.272644 4.488043 4.309297 2.032556 3.811593 2.106482 4.523682 3.319513 1.101479 4.756612 5.340184 3.342849 5.332952 4.524091 2.460030 1.820800 0.000000 5.044276 4.756435 3.637275 2.049849 4.024652 3.001452 5.699288 4.133842 5.512124 4.981520 4.059365 1.099071 5.278652 3.157388 6.532559 5.692941 3.811854 4.961862 4.400680 0.000000 4.933831 3.436319 3.117391 2.132299 3.978875 4.668161 6.680025 5.168601 5.886783 5.817168 5.502994 1.103494 4.976099 4.658388 6.885140 5.962966 4.614104 6.431295 5.857732 1.818761 0.000000 4.922869 3.780281 2.943096 2.146798 2.896892 3.902342 6.140283 4.164170 5.307524 5.126477 4.465944 1.104156 3.837903 4.446089 6.396801 5.143487 3.438030 5.525403 4.548545 1.802608 1.816221 0.000000 5.023140 4.472338 3.687537 4.558662 2.060631 5.834016 6.236537 4.278612 4.516379 4.989422 5.243077 4.823155 1.100528 6.688573 5.383298 3.578569 3.313182 6.133049 5.007737 5.539830 5.475780 4.047802 0.000000 4.653698 2.928823 2.938905 4.174212 2.134184 6.462649 6.865615 5.091951 4.854945 5.606683 6.167435 4.409466 1.104558 7.034880 5.713945 4.076273 4.098391 7.096948 6.160288 5.372936 4.723187 3.777238 1.812150 0.000000 4.007687 3.819600 3.197616 4.597630 2.138017 6.460312 5.938752 4.515821 3.732725 4.724154 5.805639 5.293338 1.104673 6.985263 4.399460 2.765697 3.676349 6.544826 5.874911 6.128497 5.805750 4.820016 1.810509 1.806366 0.000000 5.081863 7.412737 5.527398 4.265608 5.711234 2.137783 3.011058 3.295544 4.716767 3.389430 2.643336 4.910511 7.145197 1.107799 5.250718 5.459652 4.074494 2.388139 3.613597 4.263321 5.717397 5.490754 7.342006 7.800060 7.532250 0.000000 3.774085 5.664638 3.882596 2.532944 4.390507 2.135196 3.236673 2.849104 3.933932 3.025988 2.830048 3.333100 5.869855 1.105420 4.681558 4.611112 3.250745 3.184089 3.794152 2.904598 4.065319 4.055418 6.243550 6.371864 6.315557 1.807526 0.000000 5.570115 6.995077 5.374272 3.763741 5.738613 2.067487 4.524188 4.045829 5.635798 4.514439 3.349061 3.914597 7.192838 1.101819 6.376449 6.240872 4.475254 3.604717 4.080618 3.022544 4.579626 4.612263 7.403455 7.634680 7.790925 1.809010 1.806846 0.000000 0.6604594 0.3388427 0.2926196 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 36918 LenC2= 6983 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.44D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1728.66868846936 -1728.06596018471 0.602728284652 -1728.77799573362 -0.712035548911 -1728.95618655499 -0.178190821372 -1729.00431915936 -0.048132604363 -1729.03132492976 -0.027005770402 -1729.03246997902 -0.001145049258 -1729.03281646308 -0.000346484060 -1729.03285376586 -0.000037302782 -1729.03285558689 -0.000001821033 -1729.03276802324 0.000087563650 -1729.03276794124 0.000000081997 -1729.03276825213 -0.000000310886 -1729.03276855982 -0.000000307692 -1729.03276859892 -0.000000039100 -1729.03276860047 -0.000000001552 -1729.03276860055 -0.000000000073 -1729.03276860061 -0.000000000064 -1729.03276860061 0.000000000000 -1729.03276860 19 1.724608983744e+03 -6.965686678589e+03 2.074052256376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97119709e-01 -1.76378484e+00 -4.92351040e-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 16 16 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013703519 0.057009682 0.012762305 0.078857491 -0.019428772 0.023299896 -0.024419174 0.020176215 -0.012515543 -0.022251239 -0.006224872 0.021303824 -0.011509693 -0.013285950 -0.024313974 -0.009287293 -0.019211268 0.001851094 -0.042978389 0.054577401 0.018554374 -0.007940140 0.004559997 0.002426640 -0.005337380 0.005361914 -0.033341225 0.022955875 -0.051847998 -0.028394525 0.005253580 -0.007125307 -0.012861681 -0.016625472 -0.005544351 0.017169445 -0.004030932 -0.009429259 -0.020643422 0.005275972 -0.004189671 0.002912037 -0.002636400 -0.004788518 0.007960218 -0.000772033 0.000656499 0.010320564 0.002884774 0.003429210 -0.001879149 0.006060521 0.000145946 -0.004796888 0.001067510 0.008703568 -0.000969389 0.001528670 -0.006303852 0.002485254 0.004161947 -0.000593878 0.000117832 0.001372124 -0.006828029 -0.000729508 0.001009744 -0.005921460 0.002475988 0.002951980 -0.000624857 0.001802378 0.002700068 -0.006699367 -0.001382704 -0.005292608 0.007695434 0.003207063 0.002860007 0.003975282 0.004377824 0.000436971 0.001756259 0.008801269 0.078857491 0.017906619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1729.08269178636 -1729.08271093978 -0.000019153417 -1729.08270984712 0.000001092661 -1729.08271113284 -0.000001285719 -1729.08271115823 -0.000000025394 -1729.08271116935 -0.000000011119 -1729.08271117031 -0.000000000959 -1729.08271117035 -0.000000000047 -1729.08271117034 0.000000000010 -1729.08271117033 0.000000000016 -1729.08271117 10 1.723137691659e+03 -6.867000022832e+03 2.025760956272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.124435 -88.085297 -76.510856 -18.825404 -18.814837 -18.762992 -18.742213 -14.027701 -10.013200 -9.976619 -9.974268 -9.960612 -9.957395 -9.922938 -7.724122 -7.685775 -6.481433 -5.748108 -5.743194 -5.732548 -5.712119 -5.698583 -5.698149 -4.697949 -4.697762 -4.696721 -0.980821 -0.956757 -0.948911 -0.931244 -0.840564 -0.748928 -0.711018 -0.660968 -0.658809 -0.644360 -0.622819 -0.579441 -0.540194 -0.532598 -0.478635 -0.471639 -0.453952 -0.443367 -0.430329 -0.428186 -0.420452 -0.413237 -0.408367 -0.405678 -0.397992 -0.383478 -0.364610 -0.351388 -0.348737 -0.339896 -0.327806 -0.314193 -0.305714 -0.278859 -0.273491 -0.270690 -0.248342 -0.235878 -0.231712 -0.230595 -0.215505 -0.201659 -0.124357 -0.075653 -0.049377 -0.046626 -0.011289 0.016602 0.050366 0.056044 0.067199 0.084185 0.100362 0.105107 0.109369 0.118109 0.121541 0.132822 0.139819 0.147166 0.153480 0.158323 0.163723 0.170063 0.173943 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22.045105 15.958661 15.960520 15.959557 15.959315 15.955520 15.958580 18.394395 18.393043 15.607576 17.453875 17.461580 17.475883 17.448570 17.469577 17.470213 14.671522 14.675400 14.675756 2.526459 2.414797 2.681359 2.515983 2.205125 1.907772 2.007645 1.970425 1.759124 1.701751 1.914755 1.714393 1.981785 1.847424 1.515793 1.649341 1.294973 1.654280 1.414343 1.550837 1.245927 1.479641 1.413542 1.361720 1.282094 1.673171 1.299718 2.123142 1.547355 1.472090 1.830539 1.932081 2.182233 2.135977 2.110570 2.147599 1.905972 1.842689 2.079323 1.917433 2.222350 2.342268 2.966133 2.235481 2.379562 2.579392 2.366567 2.139617 1.866228 1.722211 1.935956 1.529139 1.337736 1.449458 1.718851 1.530633 1.311532 1.461449 1.310560 1.291198 1.238950 1.269587 1.328683 1.392864 1.422008 1.367593 1.249419 1.620929 1.562057 1.479807 1.694922 1.422049 1.484645 1.313585 1.554595 1.892245 1.869385 1.812169 1.598500 2.325614 1.997093 2.007962 1.644180 2.166394 2.118185 2.550657 2.080054 2.498030 2.398882 2.574220 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74116 1.22716 0.97990 1.00672 1.09881 0.87650 1.80247 1.78996 1.79949 0.21053 0.21294 0.21098 0.74754 0.57511 0.70928 0.73331 0.53734 0.63375 0.74115 1.22720 0.97913 1.00884 1.08637 0.92985 1.78714 1.80292 1.80260 0.21330 0.21122 0.21123 0.54710 0.74108 0.73759 0.45780 0.86280 0.86307 0.74240 1.22707 0.95685 1.02462 1.02087 0.61222 1.82993 1.82882 1.82712 0.16354 0.16576 0.16676 0.58173 0.53501 0.51078 0.34448 0.49973 0.38901 1.13252 0.85929 0.94688 0.95046 1.11611 1.08813 1.17201 0.42153 0.35256 0.40952 1.13247 0.85941 0.93793 0.94837 1.11724 1.19603 1.07037 0.44105 0.45126 0.35489 1.13242 0.85937 0.94863 0.89606 1.34405 1.10782 0.95096 0.50491 0.34686 0.17392 1.13253 0.85918 0.97378 0.86082 1.16829 1.16266 1.04331 0.33262 0.33955 0.38718 1.15919 0.83112 0.82907 0.70192 0.99537 0.97502 1.13818 0.16080 0.10432 0.46345 1.17436 0.81408 0.71873 0.85501 0.84316 0.97066 0.82910 0.13005 0.30754 0.16756 1.17457 0.81422 0.79351 0.20554 0.88021 0.84418 0.74878 0.02440 0.02412 0.16742 1.17444 0.81429 0.75260 0.59724 0.83960 0.98334 0.74350 0.11476 0.21433 0.05126 1.17440 0.81440 0.75286 0.67468 0.98708 0.72784 0.90501 0.20997 0.07381 0.15773 1.17439 0.81442 0.75104 0.66518 0.86807 0.91902 0.83316 0.14683 0.17855 0.12489 1.17436 0.81435 0.74778 0.68131 0.97436 0.79985 0.85744 0.21193 0.11301 0.14645 0.50113 0.18392 0.50590 0.20543 0.47937 0.14772 0.50904 0.25320 0.51681 0.25739 0.50934 0.21986 0.51030 0.24490 0.51132 0.25697 0.51084 0.24235 0.50679 0.23994 0.51209 0.25466 0.51148 0.26621 0.51041 0.23283 0.51484 0.26678 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 S S P O O O O N C C C C C C H H H H H H H H H H H H H H 0.107036 -0.210395 0.573310 -0.449012 -0.509004 -0.264999 -0.259908 -0.358444 -0.810248 0.323036 -0.285360 -0.477776 -0.475559 -0.520856 0.314949 0.288670 0.372914 0.237763 0.225804 0.270799 0.244800 0.231708 0.246811 0.253270 0.233249 0.222302 0.256759 0.218380 0.00000 4.61808638e-01 -1.49944372e+00 -8.93256875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1738 -3.8112 -2.2704 4.5889 -121.1310 -109.9437 -96.6167 1.2696 -8.1211 1.8797 -11.9005 -0.7132 12.6137 1.2696 -8.1211 1.8797 -117.0393 -82.9338 -27.8447 -2.0721 -32.1367 -26.1844 -26.9097 -29.5579 -11.4883 -10.7315 -3292.1758 -1236.8108 -1045.3042 177.9715 -107.3375 242.1240 165.6213 -118.0874 136.5746 -792.5765 -690.4779 -349.1424 126.0131 -49.9882 55.7088 0 -1729.0827112 4.155E-9 3.146E-5 -8.8477235,-0.53028,9.3780035,0.9439504,-6.0378049,1.3974949 C01 [X(C6H14N1O4P1S2)] 0.4618086 -1.4994437 -0.8932569 @ -0.000050477 0.000047102 0.000021069 0.000056208 -0.000028369 0.000009489 -0.000040330 -0.000018136 -0.000029637 -0.000002314 -0.000018651 0.000027623 0.000060654 -0.000050527 -0.000033211 0.000007316 -0.000049304 0.000064798 -0.000049810 0.000082232 0.000007031 -0.000024133 0.000022380 0.000024561 0.000041589 -0.000015585 0.000006402 0.000057702 -0.000097043 -0.000005499 -0.000010635 0.000044936 -0.000096813 -0.000006934 0.000050376 -0.000037395 -0.000043666 0.000007854 0.000075377 -0.000007565 -0.000008943 0.000003573 -0.000012210 0.000004066 0.000016710 -0.000011045 0.000022277 0.000002843 0.000008174 0.000009175 -0.000014200 0.000016653 0.000000962 -0.000004576 0.000005416 0.000015626 0.000002419 -0.000000050 -0.000025169 0.000004887 0.000002996 -0.000016818 -0.000000201 -0.000015041 -0.000019400 -0.000014249 -0.000016268 0.000026251 -0.000021861 0.000003649 0.000019329 -0.000009149 0.000027379 0.000003224 -0.000015532 0.000000007 -0.000001300 0.000003209 0.000000057 -0.000000552 0.000010949 0.000002678 -0.000005992 0.000001384 245.17226099999993 AuxInfo=1/0/N:14,9,11,10,8,7,6,1;12,13,4,5,3,2/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:28S1S1POOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000216064 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H14NO4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.17226099999993 0 1 AuxInfo=1/0/N:14,9,11,10,8,7,6,1;12,13,4,5,3,2/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:28S1S1POOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11855.inp" -scrdir="/scratch/" chk=000216064-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 000216064 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 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000107 0.131660 0.032386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.714120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.0187052103 192 428 192 68 68 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 28 28 28 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 0 245.17226099999993 AuxInfo=1/0/N:14,9,11,10,8,7,6,1;12,13,4,5,3,2/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:28S1S1POOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.750959 0.000000 2.281056 2.059808 0.000000 3.053022 3.274915 1.726497 0.000000 3.208024 3.237516 1.773012 2.618874 0.000000 5.150360 6.619882 4.770610 3.448984 4.495660 0.000000 3.649895 6.935078 4.937237 4.617288 4.816596 3.721278 0.000000 3.588298 5.708869 3.675343 3.268280 2.998642 2.456177 2.344840 0.000000 1.910391 5.051163 3.247013 3.799931 3.107922 4.647225 2.445326 2.456332 0.000000 2.901233 5.872543 3.852142 3.721414 3.562075 3.400278 1.267494 1.387155 1.531918 0.000000 4.857906 6.769388 4.779498 3.910733 4.133469 1.461567 2.881970 1.462941 3.842699 2.494238 0.000000 4.510928 3.696270 2.765679 1.486926 3.281489 3.663225 5.811941 4.149038 5.151304 4.924058 4.431846 0.000000 4.176983 3.485435 2.808851 3.982752 1.480685 5.846262 5.976116 4.213625 4.001503 4.712812 5.353349 4.438315 0.000000 4.768792 6.600082 4.791210 3.360408 5.020256 1.475565 3.453524 3.028213 4.617282 3.428066 2.446932 3.844516 6.477949 0.000000 2.403927 5.826478 4.178963 4.796637 4.134965 5.502228 2.574527 3.343294 1.102072 2.154830 4.622941 6.194873 4.862441 5.341511 0.000000 2.478522 4.839798 3.171265 4.010428 2.541435 4.990270 3.287295 2.635033 1.100580 2.204255 4.083695 5.210039 3.130827 5.240135 1.807038 0.000000 3.455396 4.948249 3.003445 2.830055 2.035992 2.874556 3.239938 1.029383 2.560505 2.082221 2.156199 3.608391 3.246015 3.575434 3.596313 2.392511 0.000000 5.245044 7.615518 5.577746 4.745503 5.025266 2.123238 2.449857 2.078471 4.072714 2.566658 1.107138 5.394456 6.223727 2.673123 4.630283 4.475421 3.003586 0.000000 5.643294 7.169220 5.272644 4.488043 4.309298 2.032557 3.811593 2.106482 4.523682 3.319514 1.101479 4.756611 5.340185 3.342849 5.332952 4.524092 2.460030 1.820800 0.000000 5.044275 4.756434 3.637275 2.049850 4.024652 3.001452 5.699289 4.133842 5.512124 4.981520 4.059365 1.099070 5.278651 3.157388 6.532559 5.692941 3.811854 4.961862 4.400680 0.000000 4.933831 3.436318 3.117391 2.132299 3.978875 4.668162 6.680026 5.168601 5.886783 5.817168 5.502993 1.103494 4.976098 4.658387 6.885140 5.962966 4.614105 6.431294 5.857732 1.818761 0.000000 4.922869 3.780282 2.943096 2.146799 2.896892 3.902342 6.140283 4.164171 5.307524 5.126477 4.465944 1.104156 3.837903 4.446088 6.396801 5.143488 3.438031 5.525403 4.548545 1.802608 1.816221 0.000000 5.023140 4.472339 3.687537 4.558661 2.060631 5.834016 6.236537 4.278612 4.516379 4.989422 5.243077 4.823155 1.100528 6.688572 5.383298 3.578569 3.313183 6.133049 5.007738 5.539830 5.475779 4.047802 0.000000 4.653699 2.928823 2.938905 4.174213 2.134184 6.462649 6.865615 5.091952 4.854945 5.606683 6.167435 4.409466 1.104558 7.034880 5.713945 4.076274 4.098392 7.096948 6.160288 5.372936 4.723186 3.777239 1.812150 0.000000 4.007688 3.819600 3.197616 4.597630 2.138017 6.460312 5.938753 4.515821 3.732725 4.724154 5.805639 5.293339 1.104674 6.985263 4.399460 2.765698 3.676350 6.544826 5.874912 6.128497 5.805750 4.820017 1.810510 1.806366 0.000000 5.081863 7.412738 5.527398 4.265609 5.711235 2.137783 3.011058 3.295544 4.716767 3.389430 2.643336 4.910511 7.145197 1.107800 5.250719 5.459652 4.074494 2.388139 3.613597 4.263322 5.717398 5.490754 7.342007 7.800061 7.532251 0.000000 3.774085 5.664638 3.882596 2.532944 4.390507 2.135196 3.236674 2.849104 3.933932 3.025988 2.830048 3.333100 5.869855 1.105420 4.681559 4.611112 3.250745 3.184089 3.794152 2.904598 4.065320 4.055418 6.243550 6.371865 6.315557 1.807526 0.000000 5.570114 6.995076 5.374272 3.763741 5.738612 2.067486 4.524187 4.045828 5.635798 4.514439 3.349060 3.914596 7.192837 1.101819 6.376449 6.240872 4.475253 3.604717 4.080617 3.022544 4.579626 4.612263 7.403455 7.634680 7.790925 1.809010 1.806845 0.000000 C6H14NO4PS2 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 0 245.17226099999993 AuxInfo=1/0/N:14,9,11,10,8,7,6,1;12,13,4,5,3,2/E:;(1,2)(3,4)/CRV:4.3,6.1,8.1;6.1/rA:28S1S1POOOO1NCC3CCCCHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;s1;s7s8s9;s6s8;s4;s5;s6;s9;s9;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6604594 0.3388427 0.2926196 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= 7750 NPrTT= 36918 LenC2= 6983 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.44D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1728.69569387544 -1728.00561954893 0.690074326514 -1728.76772586126 -0.762106312334 -1729.00858862769 -0.240862766429 -1729.05459212182 -0.046003494123 -1729.08111372996 -0.026521608140 -1729.08223222266 -0.001118492703 -1729.08250269155 -0.000270468890 -1729.08255213498 -0.000049443429 -1729.08255801557 -0.000005880596 -1729.08255971716 -0.000001701588 -1729.08276393852 -0.000204221352 -1729.08276183805 0.000002100468 -1729.08276512044 -0.000003282398 -1729.08276536299 -0.000000242550 -1729.08276545270 -0.000000089707 -1729.08276546471 -0.000000012006 -1729.08276546502 -0.000000000317 -1729.08276546513 -0.000000000107 -1729.08276546515 -0.000000000015 -1729.08276546513 0.000000000014 -1729.08276547 21 1.723137606201e+03 -6.867000008763e+03 2.025760931886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.69D-15 1.15D-09 XBig12= 4.16D+02 6.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.69D-15 1.15D-09 XBig12= 2.74D+02 2.88D+00. 84 vectors produced by pass 2 Test12= 9.69D-15 1.15D-09 XBig12= 1.20D+00 1.72D-01. 84 vectors produced by pass 3 Test12= 9.69D-15 1.15D-09 XBig12= 6.60D-04 3.19D-03. 62 vectors produced by pass 4 Test12= 9.69D-15 1.15D-09 XBig12= 1.52D-07 5.30D-05. 8 vectors produced by pass 5 Test12= 9.69D-15 1.15D-09 XBig12= 1.56D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.15D-09 XBig12= 1.55D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.406 17.031 142.905 -1.044 4.864 122.725 385.246 71.906 268.400 1.781 36.129 239.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437S 2017-11-23T02:16:58.000+01:00 -88.12442 -88.08535 -76.51087 -18.82539 -18.81481 -18.76297 -18.74222 -14.02770 -10.01320 -9.97662 -9.97426 -9.96059 -9.95739 -9.92294 -7.72411 -7.68583 -6.48144 -5.74810 -5.74318 -5.73253 -5.71217 -5.69863 -5.69820 -4.69795 -4.69777 -4.69673 -0.98081 -0.95676 -0.94890 -0.93124 -0.84057 -0.74893 -0.71103 -0.66098 -0.65880 -0.64435 -0.62282 -0.57944 -0.54019 -0.53260 -0.47863 -0.47163 -0.45395 -0.44336 -0.43033 -0.42819 -0.42044 -0.41323 -0.40835 -0.40567 -0.39799 -0.38348 -0.36461 -0.35139 -0.34873 -0.33990 -0.32780 -0.31419 -0.30571 -0.27884 -0.27348 -0.27068 -0.24834 -0.23591 -0.23171 -0.23062 -0.21550 -0.20165 -0.12436 -0.07565 -0.04937 -0.04665 -0.01127 0.01661 0.05039 0.05607 0.06720 0.08419 0.10037 0.10512 0.10937 0.11811 0.12156 0.13282 0.13984 0.14719 0.15349 0.15833 0.16373 0.17008 0.17394 0.18568 0.19535 0.20023 0.21836 0.22589 0.23080 0.23633 0.25671 0.26160 0.27549 0.28153 0.28902 0.29691 0.30956 0.32385 0.33757 0.35146 0.36015 0.36968 0.38110 0.39700 0.41782 0.42835 0.45189 0.46447 0.48233 0.49170 0.50519 0.52472 0.54013 0.56501 0.57625 0.58924 0.61047 0.61777 0.63508 0.64774 0.67978 0.69097 0.70615 0.75523 0.75807 0.78730 0.79782 0.82136 0.82991 0.84742 0.85559 0.86456 0.87362 0.91880 0.92694 0.93672 0.97467 0.99036 1.01003 1.01232 1.02265 1.03967 1.05608 1.07368 1.08920 1.09911 1.12149 1.14432 1.15988 1.16581 1.19064 1.26092 1.28385 1.41625 1.47217 1.58661 1.67642 1.71699 4.58015 4.61969 4.66914 5.09589 5.10733 5.11831 5.12526 5.17059 5.20608 6.19756 7.26112 7.35317 22.38751 22.45452 22.47514 22.48184 22.55084 22.58371 31.47646 41.39849 41.45801 41.51287 41.55538 166.55396 191.44979 191.58014 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 S S P O O O O N C C C C C C H H H H H H H H H H H H H H 0.106852 -0.209995 0.572938 -0.449014 -0.508979 -0.264979 -0.259861 -0.358440 -0.810118 0.323085 -0.285428 -0.477641 -0.475426 -0.520976 0.314905 0.288617 0.372870 0.237783 0.225841 0.270749 0.244777 0.231696 0.246747 0.253271 0.233218 0.222335 0.256773 0.218401 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 S S P O O O O N C C C C C C 0.106852 -0.209995 0.572938 -0.449014 -0.508979 -0.264979 -0.259861 0.014430 -0.206596 0.323085 0.178197 0.269581 0.257810 0.176533 0.00000 7.14186281e-01 2.97159821e-01 1.63125163e+00 1.83405671e+02 1.70313032e+01 1.42904744e+02 -1.04449957e+00 4.86408198e+00 1.22725109e+02 -32.2377 -3.3300 -0.0017 -0.0016 0.0015 3.0800 13.4998 42.4379 50.6057 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 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 -30.6457 42.2789 50.3906 57.4469 70.7447 75.9918 85.6310 97.1963 101.8963 125.3340 138.8649 143.9625 156.8400 178.0029 195.2587 220.5575 240.6655 254.9737 265.4755 308.7630 366.2654 374.7565 383.6842 419.1146 489.3283 534.1446 572.5028 607.2846 646.7112 675.0873 741.2910 776.1213 840.3201 850.9733 878.4195 944.7432 960.1744 1014.6320 1052.8259 1088.0087 1106.0690 1113.0499 1121.9886 1126.2018 1130.0226 1138.0926 1172.7762 1242.1042 1266.7737 1288.9820 1382.5522 1407.7413 1419.4172 1423.4253 1431.9491 1445.0533 1450.0917 1451.5564 1453.2212 1462.4108 1474.8472 1487.3158 1514.0476 1627.0727 2963.8532 2983.3340 2993.3063 3003.7610 3046.0773 3060.4854 3086.4400 3097.5135 3099.6156 3105.8068 3125.5307 3128.8572 3143.3143 3421.6093 1.7432 4.7061 3.7274 2.8636 4.8053 2.1840 3.2699 2.1859 1.8543 4.5874 3.7299 4.2459 2.8808 2.5336 2.0960 6.6457 5.1399 3.9864 7.1334 7.5894 2.9701 3.3730 2.9079 8.5115 4.7219 15.0440 4.4678 11.9959 5.0029 9.3736 6.0998 1.2769 4.5992 2.2418 2.6252 11.5032 10.8168 5.5536 4.1078 1.8863 1.2473 1.2463 1.2861 1.2953 1.2917 1.2226 1.5386 1.1846 2.4031 1.1142 1.1530 1.1235 1.1183 1.1187 1.1133 1.0931 1.0558 1.0495 1.0634 1.0527 1.0532 1.0544 1.6028 5.8624 1.0315 1.0295 1.0292 1.0612 1.0570 1.1029 1.1052 1.1039 1.1061 1.1025 1.1035 1.1074 1.1033 1.0809 0.0010 0.0050 0.0056 0.0056 0.0142 0.0074 0.0141 0.0122 0.0113 0.0425 0.0424 0.0518 0.0418 0.0473 0.0471 0.1905 0.1754 0.1527 0.2962 0.4263 0.2348 0.2791 0.2522 0.8809 0.6661 2.5289 0.8628 2.6066 1.2328 2.5170 1.9749 0.4532 1.9135 0.9565 1.1935 6.0492 5.8756 3.3685 2.6827 1.3156 0.8991 0.9097 0.9539 0.9679 0.9718 0.9330 1.2468 1.0768 2.2720 1.0907 1.2985 1.3119 1.3275 1.3355 1.3449 1.3449 1.3081 1.3028 1.3232 1.3265 1.3497 1.3742 2.1648 9.1441 5.3385 5.3985 5.4331 5.6413 5.7781 6.0867 6.2030 6.2405 6.2610 6.2656 6.3512 6.3873 6.4226 7.4559 1.5194 1.8641 0.9982 2.6470 0.6323 2.7362 2.2530 2.1875 1.3065 1.2549 3.8441 2.4641 8.0750 1.6146 3.8130 16.7708 11.9040 2.2935 9.4910 6.4722 1.0548 3.4957 12.2272 21.5613 17.2841 79.7942 25.2568 95.1547 1.8423 136.5280 5.0348 67.4612 30.9567 12.8304 3.0463 172.1618 108.0703 129.3918 18.1507 22.9776 0.2961 0.3937 3.7878 0.9422 0.0996 40.4978 5.5359 3.8098 56.7756 10.9604 8.4300 28.2346 4.4853 5.3718 9.3494 19.4431 15.3102 17.1785 6.9360 8.1605 14.0571 10.8878 156.2237 201.6235 39.7507 45.2076 33.3817 53.0357 7.1745 30.8792 19.4947 13.0696 24.9877 29.2656 8.0498 4.0445 4.3943 152.9014 16 16 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.04 -0.03 0.05 0.04 -0.02 0.01 0.04 0.03 -0.07 0.00 0.03 0.00 0.01 0.03 -0.01 -0.01 0.01 0.02 0.00 0.02 0.00 0.02 0.05 -0.03 -0.12 -0.03 0.10 0.05 -0.05 -0.02 0.00 -0.01 -0.06 -0.02 0.01 0.03 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