Gaussian 09 GINC-KIMIK2109 CBGUSER 000138386 EM64L-G09RevD.01 12-Jul-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 96.0856 0 1 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10494.inp" -scrdir="/scratch/" chk=000138386.chk nprocshared=8 mem=21GB #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 000138386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 8 8 8 2 3 4 5 9 10 11 12 13 14 15 16 17 7 7 8 18 19 20 21 22 1.535 1.5351 1.5351 1.4799 1.0966 1.0966 1.0958 1.0965 1.0967 1.0959 1.0965 1.0967 1.0958 1.2013 1.4677 1.5192 1.0955 1.0956 1.0945 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 15 15 16 7 7 7 8 8 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 109.5536 109.5445 109.4038 109.5477 109.395 109.3824 111.3342 111.3319 111.2278 107.2476 107.7499 107.7553 111.3369 111.3315 111.2228 107.2535 107.7555 107.7467 111.3339 111.329 111.2293 107.2503 107.7532 107.751 111.2522 109.7863 109.7924 109.3945 109.3888 107.134 110.3394 111.1757 111.1808 108.1051 108.1093 107.8066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 1 5 1 5 5 7 5 7 7 6 7 6 16 22 16 22 -1 -1 -2 -2 179.892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0526 180.0725 179.9362 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 7 7 7 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 -179.7179 -60.0972 60.0951 60.0926 179.7132 -60.0944 -59.8022 59.8185 -179.9892 179.7212 60.0916 -60.0862 -60.0912 -179.7208 60.1014 59.8001 -59.8295 179.9927 -60.0994 -179.7213 60.0927 179.7074 60.0855 -60.1004 59.8084 -59.8134 -179.9994 112.3826 -8.8646 -126.3942 -127.5704 111.1825 -6.3471 -7.5976 -128.8448 113.6256 -179.9958 -60.0602 60.0601 -58.5304 61.4052 -178.4746 58.5349 178.4705 -61.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2835 LenP2D= 10037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.04D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00302 0.00302 0.00303 0.00512 0.02545 0.03327 0.03472 0.03766 0.04468 0.04748 0.04968 0.05503 0.05520 0.05522 0.05599 0.05605 0.05607 0.05683 0.05692 0.06647 0.07418 0.10600 0.12464 0.12565 0.14738 0.15024 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16049 0.16192 0.22576 0.28028 0.28975 0.28980 0.32037 0.33712 0.34050 0.34055 0.34061 0.34065 0.34068 0.34129 0.34141 0.34145 0.34148 0.34183 0.34193 0.34250 0.34318 0.34499 0.35964 1.02836 RFO step: Lambda=-3.88059847D-08. 1 2 0.00018012 0.00000003 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.94433 2.94440 2.94472 2.80929 2.08717 2.08725 2.09067 2.08727 2.08715 2.09091 2.08720 2.08718 2.09075 2.33635 2.79079 2.93322 2.09451 2.09451 2.08873 2.08614 2.08612 1.91086 1.91144 1.91055 1.91006 1.91127 1.90962 1.93469 1.93404 1.92037 1.88788 1.89303 1.89265 1.93438 1.93479 1.91922 1.88793 1.89312 1.89326 1.93494 1.93420 1.91898 1.88828 1.89321 1.89309 1.97517 1.90771 1.90783 1.90808 1.90821 1.85285 1.92762 1.93266 1.93258 1.89247 1.89253 1.88465 3.14309 3.13187 3.14105 3.14800 3.13875 -1.04808 1.04489 1.04442 3.14078 -1.04944 -1.04918 1.04718 3.14015 -3.13490 1.05157 -1.04189 -1.03973 -3.13644 1.05328 1.05346 -1.04325 -3.13671 -1.04606 3.13999 1.04728 -3.14087 1.04518 -1.04753 1.04811 -1.04903 3.14145 1.95962 -0.16902 -2.19401 -2.22685 1.92769 -0.09730 -0.13379 -2.26243 1.99576 3.14117 -1.04544 1.04458 -1.01129 1.08528 -3.10789 1.01020 3.10678 -1.08639 0.00003 0.00003 0.00002 -0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00006 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00004 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00016 0.00000 -0.00007 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00002 -0.00015 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00014 -0.00004 -0.00006 0.00002 -0.00001 0.00000 -0.00008 -0.00015 0.00014 -0.00015 0.00014 0.00010 -0.00002 -0.00003 0.00014 -0.00008 0.00000 -0.00001 -0.00001 -0.00004 0.00014 -0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00007 -0.00005 0.00003 0.00004 -0.00003 0.00021 0.00016 -0.00017 -0.00022 0.00007 0.00011 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 0.00014 -0.00003 0.00008 -0.00009 0.00002 -0.00011 -0.00005 0.00035 0.00022 0.00028 0.00023 0.00010 0.00016 0.00019 0.00032 0.00027 -0.00014 0.00000 -0.00005 -0.00002 0.00011 0.00006 -0.00020 -0.00008 -0.00014 0.00008 0.00020 0.00014 -0.00006 0.00006 0.00000 -0.00019 -0.00011 -0.00037 -0.00015 -0.00007 -0.00034 -0.00015 -0.00007 -0.00033 -0.00013 -0.00013 -0.00019 -0.00001 -0.00001 -0.00007 -0.00015 -0.00015 -0.00021 0.00011 0.00011 0.00009 -0.00020 -0.00002 -0.00002 -0.00006 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00006 -0.00002 -0.00007 0.00023 -0.00006 -0.00008 -0.00001 -0.00004 -0.00003 -0.00008 -0.00015 0.00013 -0.00016 0.00014 0.00011 -0.00003 -0.00003 0.00012 -0.00007 0.00001 0.00000 -0.00002 -0.00004 0.00012 -0.00007 0.00001 0.00000 -0.00005 -0.00005 0.00005 -0.00004 0.00004 0.00004 0.00000 0.00019 0.00015 -0.00018 -0.00020 0.00005 0.00010 -0.00004 0.00003 -0.00003 -0.00002 -0.00004 0.00011 -0.00019 0.00007 -0.00016 0.00004 -0.00009 -0.00003 0.00037 0.00024 0.00030 0.00024 0.00011 0.00017 0.00016 0.00029 0.00024 -0.00016 -0.00003 -0.00009 -0.00003 0.00010 0.00004 -0.00016 -0.00005 -0.00010 0.00012 0.00023 0.00018 -0.00002 0.00009 0.00003 -0.00019 -0.00013 -0.00041 -0.00012 -0.00006 -0.00034 -0.00015 -0.00009 -0.00037 -0.00012 -0.00012 -0.00017 -0.00001 0.00000 -0.00006 -0.00017 -0.00016 -0.00022 2.94444 2.94450 2.94480 2.80908 2.08715 2.08724 2.09061 2.08726 2.08713 2.09086 2.08718 2.08717 2.09069 2.33634 2.79072 2.93345 2.09445 2.09443 2.08872 2.08609 2.08609 1.91078 1.91130 1.91068 1.90991 1.91141 1.90973 1.93466 1.93401 1.92050 1.88781 1.89304 1.89265 1.93435 1.93475 1.91934 1.88786 1.89313 1.89326 1.93489 1.93415 1.91903 1.88825 1.89325 1.89313 1.97518 1.90790 1.90798 1.90790 1.90800 1.85289 1.92772 1.93262 1.93262 1.89244 1.89250 1.88461 3.14320 3.13168 3.14112 3.14783 3.13879 -1.04816 1.04486 1.04479 3.14102 -1.04914 -1.04894 1.04730 3.14032 -3.13474 1.05186 -1.04165 -1.03989 -3.13647 1.05320 1.05343 -1.04315 -3.13666 -1.04622 3.13994 1.04717 -3.14075 1.04541 -1.04736 1.04809 -1.04894 3.14148 1.95944 -0.16915 -2.19442 -2.22697 1.92763 -0.09764 -0.13394 -2.26253 1.99539 3.14105 -1.04556 1.04441 -1.01130 1.08528 -3.10795 1.01004 3.10661 -1.08661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.000609 0.000180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.154086e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 8 8 8 2 3 4 5 9 10 11 12 13 14 15 16 17 7 7 8 18 19 20 21 22 1.5581 1.5581 1.5583 1.4866 1.1045 1.1045 1.1063 1.1045 1.1045 1.1065 1.1045 1.1045 1.1064 1.2363 1.4768 1.5522 1.1084 1.1084 1.1053 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 15 15 16 7 7 7 8 8 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 3 4 5 4 5 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 109.484 109.5176 109.4665 109.4384 109.5076 109.4131 110.8498 110.8122 110.0292 108.1675 108.4627 108.4409 110.8316 110.8553 109.963 108.1704 108.4678 108.476 110.8638 110.8216 109.9495 108.1906 108.473 108.4658 113.1689 109.3035 109.3107 109.325 109.3322 106.1602 110.4447 110.7332 110.7289 108.4307 108.4337 107.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 1 5 1 5 7 5 7 6 7 16 22 16 -1 -1 -2 180.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4427 179.9687 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 7 7 7 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 179.8369 -60.0504 59.8676 59.8407 179.9534 -60.1285 -60.1136 59.9991 179.9171 -179.6167 60.2506 -59.6958 -59.5721 -179.7048 60.3488 60.359 -59.7738 -179.7202 -59.9347 179.9082 60.0047 -179.9586 59.8842 -60.0193 60.0523 -60.1048 179.9917 112.2781 -9.6843 -125.7076 -127.589 110.4486 -5.5747 -7.6655 -129.628 114.3488 179.976 -59.8992 59.8502 -57.9429 62.182 -178.0687 57.8804 178.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535028 0.000000 1.535080 2.508007 0.000000 1.535095 2.507878 2.507970 0.000000 1.479890 2.460852 2.460761 2.460582 0.000000 4.148933 4.879397 4.879027 4.877075 2.669044 0.000000 2.681217 3.504732 3.504738 3.502846 1.201329 1.467716 0.000000 4.908253 5.727935 5.808954 5.211213 3.517840 1.519167 2.465457 0.000000 2.187162 1.096609 3.475999 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0.08020 0.46474 -0.55509 -0.90287 -1.03960 -0.73083 0.20189 -0.19521 -0.00659 0.37491 -0.18591 -0.11756 -0.13594 -0.33652 -0.09904 0.31658 0.28262 0.16013 -0.28796 -0.00766 -0.16642 0.32804 -0.26959 -0.20806 0.45577 0.43586 -0.89533 0.39485 -0.30438 -0.13859 -0.53584 0.18488 -0.36657 -0.94953 -1.06139 -0.20282 0.08946 -0.00241 0.44217 0.17093 0.55090 -1.49046 0.17012 -0.20514 -1.08444 1.31474 0.00638 -0.32213 0.11635 -0.63987 0.01244 0.10529 0.48012 -0.46341 -0.23640 -0.03831 -0.06493 -0.10484 0.00126 0.00242 0.08153 0.01472 -0.06270 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.17432 0.81404 0.73440 0.47216 0.84180 0.88031 0.88148 0.06002 -0.02894 -0.02737 1.17425 0.81427 0.72795 0.69085 0.91364 0.92499 0.87706 0.20510 0.23152 0.15152 1.17425 0.81427 0.72794 0.69090 0.91149 0.91276 0.89140 0.20200 0.20996 0.17595 1.17425 0.81426 0.72810 0.69140 0.92314 0.86246 0.93004 0.21674 0.12929 0.24171 1.17449 0.81366 0.74411 0.32292 0.95167 0.81129 0.80940 -0.01668 0.19876 0.19604 1.17420 0.81428 0.72976 0.61340 0.85400 0.90747 0.94771 0.10186 0.11539 0.20380 1.17448 0.81370 0.74385 0.31986 0.95123 0.81327 0.80853 0.00707 0.19585 0.20362 1.17423 0.81437 0.72903 0.66155 0.90986 0.87771 0.93380 0.18938 0.13953 0.23898 0.51415 0.26360 0.51413 0.26310 0.51497 0.27441 0.51417 0.26352 0.51409 0.26311 0.51497 0.27436 0.51421 0.26354 0.51414 0.26369 0.51489 0.27479 0.51434 0.25062 0.51428 0.25078 0.51592 0.26889 0.51405 0.26010 0.51404 0.26000 0.1155 0.0266 0.0013 0.1185 -45.0645 -51.2360 -51.0247 -1.1654 0.0004 -0.0003 4.0439 -2.1276 -1.9163 -1.1654 0.0004 -0.0003 13.6626 -6.5156 0.6392 2.4758 -5.2660 -0.0164 3.5093 -0.2487 -0.6254 -0.1015 -1461.1634 -289.7400 -240.4930 -27.8645 0.0470 -5.6133 -0.0225 -0.7828 0.0119 -304.9443 -297.5956 -85.6788 0.2522 0.7536 -4.4358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558073 0.000000 1.558108 2.544552 0.000000 1.558276 2.545217 2.544002 0.000000 1.486611 2.486244 2.486903 2.485593 0.000000 4.199728 4.943135 4.945902 4.937813 2.713128 0.000000 2.722954 3.558977 3.559994 3.559346 1.236344 1.476823 0.000000 5.009787 5.840712 5.925684 5.318611 3.611869 1.552191 2.528655 0.000000 2.207362 1.104482 3.515738 2.794466 2.752097 4.887587 3.631158 5.600271 0.000000 2.206918 1.104527 2.794870 3.516029 2.750635 4.889986 3.628601 6.010498 1.789022 0.000000 2.198256 1.106333 2.782163 2.785087 3.446063 6.010949 4.593007 6.866446 1.793820 1.793610 0.000000 2.207202 3.515631 1.104536 2.790491 2.754607 4.894923 3.635039 5.753636 4.378021 3.814246 3.797713 0.000000 2.207456 2.797155 1.104472 3.515417 2.750290 4.890898 3.628036 6.092630 3.815280 2.592902 3.141535 1.789053 0.000000 2.197531 2.779788 1.106462 2.784444 3.446121 6.013059 4.593518 6.939536 3.796604 3.135805 2.558294 1.794026 1.794067 0.000000 2.207731 2.795509 3.515477 1.104496 2.750997 4.881129 3.630718 5.042217 2.589981 3.813219 3.141837 3.809657 4.378336 3.800573 0.000000 2.207189 3.516026 2.792921 1.104489 2.750771 4.882539 3.630805 5.111486 3.812922 4.377825 3.801160 2.583995 3.809959 3.141195 1.789263 0.000000 2.197444 2.782915 2.781510 1.106380 3.445008 6.006233 4.592875 6.424365 3.138133 3.799762 2.564276 3.133060 3.799709 2.563209 1.793986 1.793899 0.000000 4.687239 5.111351 5.500256 5.572717 3.254435 1.108367 2.119359 2.185503 4.950935 4.890006 6.214511 5.625178 5.300750 6.539461 5.433002 5.693048 6.601652 0.000000 4.688213 5.563503 5.112745 5.511046 3.254953 1.108368 2.119452 2.185597 5.685092 5.413774 6.594292 4.906063 4.938127 6.216307 5.631846 5.322227 6.549671 1.772227 0.000000 6.065841 6.848973 6.919942 6.422711 4.632291 2.197628 3.474963 1.105309 6.589917 6.931597 7.898474 6.718356 7.000894 7.960674 6.136544 6.192221 7.528667 2.515955 2.515669 0.000000 4.978758 5.626915 6.127265 5.133860 3.703007 2.200274 2.806087 1.103937 5.190837 5.897202 6.630146 6.089378 6.383259 7.062393 4.640824 5.067071 6.213314 2.546991 3.107062 1.792185 0.000000 4.978912 6.043031 5.778489 5.065359 3.702784 2.200210 2.805646 1.103925 5.899659 6.341065 6.989358 5.425952 6.082596 6.761177 4.872862 4.642116 6.156668 3.106959 2.547445 1.792210 1.786000 0.000000 3.7243272 0.8650009 0.8423814 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2823 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.485504340123 -312.573616913836 -0.088112573713 -312.731036454291 -0.157419540456 -312.727706413795 0.003330040496 -312.735661874851 -0.007955461056 -312.736087602148 -0.000425727298 -312.736092246417 -0.000004644269 -312.736123952070 -0.000031705652 -312.736124024484 -0.000000072414 -312.736124035234 -0.000000010750 -312.736124042871 -0.000000007636 -312.736124048970 -0.000000006099 -312.736124049026 -0.000000000056 -312.736124049031 -0.000000000005 -312.736124049 14 3.113555440883e+02 -1.435500902469e+03 4.560082467949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18345588. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.54296766e-02 1.04817688e-02 5.07791218e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003772399 -0.000502139 -0.000013638 -0.000709028 -0.003230327 -0.008130959 -0.001007166 -0.005355057 0.006916337 0.001289215 0.008698549 0.001317209 -0.064108964 0.010558554 -0.000039581 -0.008131540 -0.001372259 0.000054669 0.061163925 -0.014719416 0.000046837 0.008268034 0.009270572 -0.000013287 0.002571828 0.003333881 -0.003710413 0.001167105 -0.005521184 -0.000000816 -0.006746162 0.001623733 0.001367869 0.002431811 0.002291124 0.004596817 0.001225623 -0.005255931 -0.001323255 -0.006746005 0.002039504 -0.001238635 0.002449510 0.002310920 -0.004573222 0.002192602 0.000978420 0.005025574 -0.007125157 -0.000389423 -0.000211139 0.001491447 -0.005493990 -0.005459435 0.001442480 -0.005451209 0.005390452 0.007652308 -0.000086075 0.000008254 -0.001266448 0.003137292 -0.004359379 -0.001277817 0.003134461 0.004349744 0.064108964 0.011828319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -312.740670596068 -312.740953707434 -0.000283111366 -312.740953538460 0.000000168974 -312.740953961933 -0.000000423472 -312.740989287420 -0.000035325487 -312.740989256652 0.000000030768 -312.740989342397 -0.000000085745 -312.740989384249 -0.000000041852 -312.740989389287 -0.000000005038 -312.740989389320 -0.000000000033 -312.740989389321 -0.000000000001 -312.740989389 11 3.108676781412e+02 -1.425383734000e+03 4.512455722985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18344381. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 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 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 -9.930339 -9.914521 -9.889546 -9.886024 -9.885406 -9.881023 -9.880855 -9.880827 -0.744063 -0.709303 -0.638480 -0.612142 -0.612016 -0.569671 -0.518827 -0.426879 -0.408181 -0.399595 -0.384920 -0.384510 -0.347368 -0.339573 -0.338544 -0.320880 -0.314389 -0.310482 -0.306103 -0.290635 -0.290458 -0.208651 -0.207363 0.028457 0.033063 0.081623 0.093245 0.116104 0.125079 0.130454 0.132888 0.142183 0.159638 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.17438 0.81405 0.73186 0.49885 0.83247 0.87027 0.87149 0.06266 -0.01611 -0.01467 1.17429 0.81429 0.72708 0.69976 0.90644 0.91982 0.86817 0.20236 0.22886 0.15149 1.17429 0.81429 0.72707 0.69981 0.90393 0.90677 0.88365 0.19917 0.20804 0.17517 1.17429 0.81429 0.72723 0.70031 0.91671 0.85224 0.92539 0.21272 0.13028 0.23912 1.17453 0.81374 0.74679 0.34995 0.93793 0.79896 0.80194 -0.03024 0.20493 0.20543 1.17425 0.81430 0.72747 0.63297 0.84366 0.89763 0.94044 0.10023 0.12609 0.19577 1.17451 0.81378 0.74578 0.35090 0.93601 0.80513 0.79887 -0.00273 0.20465 0.21487 1.17427 0.81440 0.72781 0.67646 0.89939 0.86799 0.92881 0.18804 0.14567 0.23832 0.51080 0.26925 0.51075 0.26887 0.51088 0.28294 0.51078 0.26937 0.51077 0.26870 0.51084 0.28299 0.51081 0.26922 0.51082 0.26929 0.51076 0.28329 0.50915 0.25969 0.50914 0.25978 0.51125 0.27584 0.51055 0.26539 0.51055 0.26528 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 C C C C C C C C H H H H H H H H H H H H H H 0.174745 -0.692568 -0.692179 -0.692573 -0.003949 -0.452808 -0.041780 -0.661147 0.219949 0.220380 0.206179 0.219848 0.220538 0.206167 0.219967 0.219892 0.205954 0.231159 0.231081 0.212909 0.224057 0.224179 0.00000 4.30346250e-02 1.91622245e-02 -2.80771954e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1094 0.0487 -0.0007 0.1197 -44.7788 -51.4005 -51.2889 -1.1180 -0.0032 0.0021 4.3773 -2.2444 -2.1328 -1.1180 -0.0032 0.0021 15.0073 -6.6821 0.6909 2.6869 -5.0060 -0.0393 3.4975 0.0127 -0.7210 -0.1178 -1508.0097 -296.2939 -245.6878 -29.2911 0.3521 -6.8188 -0.1230 -0.8152 0.0208 -315.3283 -308.9390 -87.3834 0.3161 1.0303 -5.3479 0 -312.7409894 4.362E-9 3.208E-5 3.2543969,-1.6686894,-1.5857074,-0.8312395,-0.0023733,0.0015288 C01 [X(C8H14)] 0.0430346 0.0191622 -0.0002808 @ 0.000163909 -0.000031044 -0.000000904 -0.000053032 0.000011304 -0.000004015 -0.000055454 0.000013098 0.000003786 -0.000057459 0.000018808 -0.000000637 -0.000054086 0.000012573 0.000005647 -0.000094533 -0.000102770 0.000003884 0.000010360 0.000004042 -0.000005627 0.000038058 0.000041144 0.000003722 0.000002119 -0.000010316 0.000000032 0.000001813 0.000003559 -0.000002860 0.000017327 -0.000008400 -0.000011111 -0.000000307 -0.000004092 -0.000002063 0.000001571 0.000006889 0.000006811 0.000015467 -0.000008292 0.000007520 0.000003273 -0.000003531 0.000002272 0.000003471 0.000000462 -0.000007979 0.000020087 0.000000195 -0.000002889 0.000013740 0.000020526 0.000016940 0.000012140 0.000028686 -0.000015605 0.000001803 0.000012572 0.000002135 0.000004732 -0.000007352 0.000011627 0.000005004 0.000001939 -0.000010685 96.0856 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138386 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10063.inp" -scrdir="/scratch/" chk=000138386-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 000138386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000034 0.003353 0.001274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406345e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.5295030577 108 248 108 31 31 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 22 22 22 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 96.0856 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558074 0.000000 1.558108 2.544552 0.000000 1.558276 2.545217 2.544002 0.000000 1.486611 2.486244 2.486904 2.485593 0.000000 4.199728 4.943134 4.945901 4.937812 2.713127 0.000000 2.722954 3.558977 3.559995 3.559346 1.236344 1.476823 0.000000 5.009787 5.840712 5.925684 5.318610 3.611868 1.552191 2.528654 0.000000 2.207362 1.104481 3.515738 2.794466 2.752097 4.887587 3.631158 5.600271 0.000000 2.206918 1.104527 2.794871 3.516029 2.750635 4.889985 3.628601 6.010498 1.789022 0.000000 2.198256 1.106333 2.782163 2.785087 3.446064 6.010948 4.593007 6.866445 1.793819 1.793610 0.000000 2.207201 3.515631 1.104536 2.790490 2.754607 4.894922 3.635039 5.753636 4.378021 3.814246 3.797713 0.000000 2.207456 2.797155 1.104472 3.515417 2.750291 4.890899 3.628038 6.092631 3.815280 2.592902 3.141534 1.789054 0.000000 2.197531 2.779788 1.106463 2.784444 3.446121 6.013059 4.593519 6.939536 3.796604 3.135805 2.558295 1.794026 1.794067 0.000000 2.207731 2.795509 3.515477 1.104497 2.750997 4.881128 3.630718 5.042216 2.589980 3.813219 3.141837 3.809657 4.378336 3.800573 0.000000 2.207188 3.516026 2.792921 1.104488 2.750770 4.882538 3.630805 5.111486 3.812922 4.377825 3.801159 2.583994 3.809959 3.141195 1.789263 0.000000 2.197445 2.782915 2.781510 1.106380 3.445008 6.006233 4.592875 6.424365 3.138133 3.799762 2.564276 3.133060 3.799709 2.563209 1.793986 1.793898 0.000000 4.687238 5.111351 5.500256 5.572716 3.254435 1.108367 2.119359 2.185503 4.950935 4.890005 6.214511 5.625178 5.300750 6.539461 5.433002 5.693047 6.601652 0.000000 4.688212 5.563503 5.112744 5.511045 3.254952 1.108368 2.119452 2.185597 5.685091 5.413773 6.594291 4.906063 4.938127 6.216307 5.631845 5.322227 6.549670 1.772227 0.000000 6.065841 6.848973 6.919943 6.422711 4.632291 2.197628 3.474963 1.105309 6.589917 6.931596 7.898474 6.718356 7.000895 7.960675 6.136544 6.192222 7.528668 2.515955 2.515669 0.000000 4.978757 5.626914 6.127265 5.133860 3.703007 2.200273 2.806086 1.103937 5.190837 5.897201 6.630145 6.089377 6.383259 7.062393 4.640823 5.067071 6.213314 2.546990 3.107062 1.792185 0.000000 4.978911 6.043031 5.778489 5.065358 3.702783 2.200209 2.805645 1.103924 5.899658 6.341065 6.989357 5.425951 6.082596 6.761177 4.872861 4.642115 6.156668 3.106959 2.547445 1.792210 1.785999 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:8,2,3,4,6,7,5,1/E:(2,3,4)/CRV:6.2,7.2/rA:22CCCCC2CC2CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.7243274 0.8650009 0.8423816 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= 2926 NPrTT= 14406 LenC2= 2823 LenP2D= 9962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.09D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.508314289824 -312.589108621195 -0.080794331371 -312.734795369635 -0.145686748440 -312.729993714742 0.004801654893 -312.740512339988 -0.010518625245 -312.740960890358 -0.000448550370 -312.740964865887 -0.000003975529 -312.740989091181 -0.000024225295 -312.740989162335 -0.000000071153 -312.740989180029 -0.000000017694 -312.740989185080 -0.000000005051 -312.740989192928 -0.000000007847 -312.740989193020 -0.000000000093 -312.740989193023 -0.000000000003 -312.740989193 14 3.108676954445e+02 -1.425383800478e+03 4.512456127828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18344349. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18343652. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 1.46D+02 7.21D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 9.27D+01 2.35D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 5.06D-01 1.04D-01. 65 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 9.77D-05 1.47D-03. 24 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 6.81D-09 1.37D-05. 2 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 1.69D-13 4.54D-08. 1 vectors produced by pass 6 Test12= 3.46D-15 1.45D-09 XBig12= 1.06D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.248 3.374 73.325 -0.004 0.009 70.758 188.742 13.220 109.776 0.030 0.021 107.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.400S 2017-07-12T15:32:37.000+02:00 -9.93034 -9.91452 -9.88954 -9.88602 -9.88540 -9.88102 -9.88085 -9.88083 -0.74406 -0.70930 -0.63848 -0.61214 -0.61202 -0.56967 -0.51883 -0.42688 -0.40818 -0.39959 -0.38492 -0.38451 -0.34737 -0.33957 -0.33854 -0.32088 -0.31439 -0.31048 -0.30610 -0.29063 -0.29046 -0.20865 -0.20736 0.02846 0.03306 0.08162 0.09325 0.11610 0.12508 0.13045 0.13289 0.14218 0.15964 0.16815 0.16962 0.17450 0.17497 0.17953 0.18078 0.19435 0.20805 0.21150 0.21418 0.21471 0.22185 0.24520 0.27953 0.28127 0.28862 0.29042 0.30028 0.30372 0.32686 0.33281 0.34192 0.36087 0.38805 0.39765 0.39845 0.40889 0.42257 0.44279 0.45516 0.48560 0.55988 0.57194 0.63363 0.67420 0.69204 0.73566 0.86592 0.89322 0.91409 0.95322 0.95357 0.96274 1.03361 1.05810 1.06674 1.06804 1.06900 1.09222 1.09391 1.12841 1.14466 1.15120 1.15305 1.25119 1.25175 1.27429 1.29285 1.35190 22.39127 22.55985 22.58561 22.63024 22.63036 22.64429 22.69730 22.88779 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 C C C C C C C C H H H H H H H H H H H H H H 0.174749 -0.692581 -0.692176 -0.692575 -0.003932 -0.452798 -0.041795 -0.661146 0.219951 0.220382 0.206181 0.219847 0.220536 0.206165 0.219967 0.219892 0.205953 0.231158 0.231079 0.212908 0.224056 0.224178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.174749 -0.046066 -0.045627 -0.046763 -0.003932 0.009439 -0.041795 -0.000005 0.00000 -4.32846689e-02 1.85504410e-02 3.02772622e-04 1.16247534e+02 3.37442515e+00 7.33252803e+01 -4.02779368e-03 9.27860667e-03 7.07582564e+01 -0.0005 0.0003 0.0006 3.4955 8.2014 14.2441 43.9399 80.1790 99.1305 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 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 39.9659 80.1553 99.1070 169.4488 193.8639 203.7835 256.7508 259.9968 298.5177 325.2259 345.3410 351.4711 464.9377 521.2772 531.1340 611.1656 780.7887 807.6311 919.6140 920.1496 936.2188 946.4049 1022.0973 1024.3510 1059.0088 1082.9492 1089.5446 1204.0931 1204.6830 1255.2651 1271.2934 1320.8267 1368.0931 1369.6132 1390.0851 1397.0262 1452.1844 1463.9222 1464.1606 1465.2154 1473.2915 1474.5379 1475.3862 1484.9602 1494.0611 2266.2095 2972.4474 2975.2947 2975.4738 2980.2616 2988.1981 3016.1449 3073.0907 3073.2603 3080.9572 3082.8564 3086.4976 3089.6856 3089.7814 3096.2496 2.2270 3.0449 2.3374 3.2219 1.0162 1.3731 1.0520 1.0448 2.0303 2.7121 2.4014 2.3988 3.4739 4.6736 4.8793 3.0353 1.1734 2.7350 1.7439 1.7490 2.1039 1.1971 1.3941 1.3855 2.4361 1.4578 1.9013 2.8822 2.8864 1.1456 2.8171 1.5742 1.1881 1.1888 1.1967 1.2011 1.0503 1.0599 1.0573 1.0499 1.0420 1.0517 1.0521 1.0554 1.0635 11.8151 1.0587 1.0344 1.0345 1.0353 1.0353 1.1006 1.1000 1.1000 1.0988 1.1015 1.1001 1.1001 1.1001 1.1013 0.0021 0.0115 0.0135 0.0545 0.0225 0.0336 0.0409 0.0416 0.1066 0.1690 0.1687 0.1746 0.4424 0.7482 0.8110 0.6680 0.4215 1.0511 0.8689 0.8725 1.0865 0.6317 0.8581 0.8565 1.6097 1.0073 1.3298 2.4621 2.4680 1.0635 2.6826 1.6181 1.3102 1.3139 1.3625 1.3811 1.3049 1.3382 1.3354 1.3280 1.3326 1.3473 1.3493 1.3712 1.3987 35.7509 5.5112 5.3953 5.3963 5.4179 5.4469 5.8990 6.1207 6.1212 6.1454 6.1681 6.1746 6.1876 6.1879 6.2203 0.0144 2.1835 2.8706 0.0801 0.0035 0.5465 0.0045 0.0139 5.4885 1.3707 0.2180 0.1487 5.6734 0.9123 0.4907 0.4451 5.8152 0.9977 1.6482 1.6435 8.9583 0.0007 0.0274 0.0102 9.9927 0.8608 0.8653 11.6079 11.5109 0.0866 38.8216 25.8567 17.3792 17.9894 9.3539 4.9196 0.0330 4.2452 3.0349 0.1331 7.3766 14.8431 15.7847 8.1155 14.4074 0.0599 39.1794 30.4609 30.2759 40.7758 37.5714 12.1649 7.3722 7.8656 109.0313 1.4204 41.7736 48.0329 49.0407 41.6777 6 6 6 6 6 6 6 6 1 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