Gaussian 09 GINC-KIMIK2159 CBGUSER 000155096 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1430.inp" -scrdir="/scratch/" chk=000155096.chk nprocshared=12 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 000155096 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 2 8 3 4 5 6 7 14 15 16 17 18 19 10 20 11 21 12 22 23 10 11 13 24 25 26 27 28 29 30 31 1.4462 1.4122 1.4913 1.5503 1.5454 1.3949 1.3948 1.0974 1.0974 1.0935 1.0966 1.0955 1.0956 1.395 1.0838 1.3948 1.0863 1.5138 1.0917 1.0941 1.3949 1.3949 1.4912 1.0869 1.0868 1.0939 1.0952 1.0953 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 1 1 1 3 3 4 2 2 6 2 2 2 14 14 15 2 2 2 17 17 18 3 3 10 3 3 11 1 1 1 12 12 22 10 10 11 6 6 9 7 7 9 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 3 4 5 4 5 5 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 22 23 22 23 23 11 13 13 9 24 24 9 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.595 110.4814 104.7533 106.6881 114.9002 110.7786 108.7767 119.9966 120.0018 120.0016 110.4307 110.3397 115.6817 107.2184 106.4001 106.3437 110.4599 111.582 112.0989 108.3094 105.631 108.5152 119.9955 123.3992 116.5991 120.0022 121.3443 118.6467 109.0122 112.9211 112.4943 105.4703 107.1997 109.3482 119.9921 120.0021 120.0059 120.0038 119.3542 120.6413 120.0048 119.3167 120.6784 111.0875 110.5894 110.6731 108.7257 108.7672 106.8746 111.1547 111.1483 110.0754 106.9734 108.6963 108.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 3 3 20 20 3 3 21 21 1 1 1 22 22 22 23 23 23 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 3 4 5 12 22 23 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 9 24 9 24 9 25 9 25 26 27 28 26 27 28 26 27 28 6 24 6 24 7 25 7 25 29 30 31 29 30 31 -59.997 64.2758 179.5173 179.9957 -63.1312 61.2317 118.2317 -61.7333 -0.0028 -179.9679 -123.7607 56.2743 48.9352 167.2931 -71.9587 170.3448 -71.2972 49.4509 -64.8414 53.5165 174.2647 -61.6294 177.8293 55.8786 178.0758 57.5344 -64.4163 50.8728 -69.6686 168.3807 -179.9741 0.9596 -0.009 -179.0754 179.9772 0.9354 0.0122 -179.0296 0.0023 -179.7078 179.1306 -0.5795 -0.0087 -179.8891 179.0588 -0.8216 179.8698 -59.305 58.9356 58.3505 179.1757 -62.5837 -58.1066 62.7186 -179.0408 0.0013 179.7075 179.9871 -0.3066 0.0019 179.8807 -179.984 -0.1052 -149.5461 -30.5128 89.965 30.4397 149.4731 -90.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6207 LenP2D= 21070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.48D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00266 0.00292 0.00435 0.00715 0.01340 0.01483 0.01638 0.01812 0.02151 0.02155 0.02157 0.02160 0.02170 0.02193 0.02197 0.04891 0.05335 0.05542 0.05566 0.05617 0.05662 0.05720 0.05783 0.05857 0.06666 0.07150 0.07278 0.08683 0.11086 0.13604 0.14908 0.15801 0.15943 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16037 0.16050 0.16182 0.16308 0.16805 0.16939 0.18929 0.21698 0.22004 0.22964 0.23951 0.24846 0.25014 0.27734 0.28218 0.28736 0.31225 0.33200 0.33774 0.33974 0.33989 0.34088 0.34170 0.34197 0.34203 0.34212 0.34224 0.34246 0.34347 0.34413 0.34483 0.34660 0.35099 0.35176 0.35242 0.35501 0.36754 0.39707 0.42133 0.42698 0.43767 0.46386 0.46560 0.47652 0.50197 RFO step: Lambda=-8.73437719D-08. 1 2 3 0.00159850 0.00000139 0.00000000 0.00000117 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.82404 2.78502 2.91623 2.92137 2.92218 2.67674 2.68261 2.08641 2.08721 2.08665 2.08671 2.08653 2.08441 2.67194 2.07008 2.66387 2.07144 2.89109 2.09840 2.09818 2.67740 2.68298 2.87117 2.07374 2.07378 2.08946 2.08640 2.08638 2.08719 2.08712 2.09318 2.02212 1.91802 1.92611 1.79085 1.98132 1.91515 1.92298 2.14558 2.07946 2.05739 1.90039 1.93430 1.96133 1.88314 1.89725 1.88554 1.91888 1.93061 1.91981 1.90684 1.89255 1.89455 2.11103 2.09779 2.07435 2.11317 2.06872 2.10109 1.86350 1.92230 1.92329 1.92798 1.93722 1.88987 2.05369 2.11501 2.11437 2.11613 2.08459 2.08246 2.11492 2.08610 2.08217 1.92884 1.93127 1.92734 1.89435 1.89413 1.88679 1.94672 1.94682 1.93848 1.88528 1.87106 1.87190 -1.15718 1.04094 3.08975 2.99118 -1.19823 0.88570 2.53258 -0.65169 0.36618 -2.81809 -1.79391 1.30501 0.83424 2.90296 -1.26866 2.99624 -1.21823 0.89333 -1.13113 0.93759 3.04915 -1.08751 3.08820 0.99542 -3.12582 1.04989 -1.04289 0.96353 -1.14395 3.04646 3.09513 -0.05173 -0.00430 3.13202 -3.10000 0.06319 0.00107 -3.11892 -0.00026 3.13819 -3.13666 0.00180 0.00681 -3.13354 3.12641 -0.01395 3.10775 -1.07662 1.01176 1.01762 3.11644 -1.07836 -1.07889 1.01992 3.10831 0.00790 -3.13056 -3.11741 0.02732 -0.01113 3.12923 3.11418 -0.02864 -2.61309 -0.50321 1.58401 0.54535 2.65524 -1.54073 0.00005 0.00007 -0.00001 -0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00033 0.00014 -0.00006 -0.00006 0.00005 0.00002 0.00000 -0.00007 0.00001 -0.00003 0.00003 -0.00001 -0.00012 0.00002 -0.00007 0.00004 -0.00003 0.00018 0.00010 0.00004 0.00002 -0.00006 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00001 -0.00003 -0.00009 0.00001 0.00019 0.00025 -0.00018 -0.00006 -0.00001 -0.00004 -0.00031 0.00019 -0.00001 0.00021 -0.00016 0.00002 0.00004 0.00004 0.00013 -0.00005 0.00003 -0.00021 0.00018 0.00003 0.00010 -0.00014 0.00003 0.00017 0.00009 0.00007 0.00002 -0.00037 -0.00006 0.00002 0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00006 -0.00008 -0.00012 0.00005 0.00003 0.00019 -0.00004 -0.00003 -0.00004 0.00019 -0.00007 -0.00001 0.00054 0.00037 0.00058 -0.00014 0.00005 -0.00024 -0.00159 -0.00120 -0.00147 -0.00108 -0.00166 -0.00127 0.00063 0.00082 0.00085 0.00046 0.00065 0.00068 0.00055 0.00075 0.00077 0.00136 0.00141 0.00144 0.00147 0.00151 0.00154 0.00144 0.00149 0.00152 0.00039 0.00032 0.00001 -0.00006 -0.00031 -0.00012 0.00006 0.00025 -0.00010 -0.00014 -0.00003 -0.00007 -0.00006 0.00000 -0.00025 -0.00019 -0.00079 -0.00081 -0.00071 -0.00105 -0.00107 -0.00097 -0.00065 -0.00067 -0.00057 0.00010 0.00014 0.00015 0.00019 -0.00002 -0.00008 -0.00007 -0.00013 0.00087 0.00107 0.00101 0.00093 0.00112 0.00106 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00008 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00008 -0.00003 -0.00005 0.00000 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00011 0.00001 0.00008 -0.00001 -0.00002 0.00003 0.00021 0.00002 -0.00009 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00005 -0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00006 0.00004 -0.00006 0.00002 -0.00009 0.00001 0.00008 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00011 0.00007 -0.00010 -0.00002 -0.00004 -0.00002 0.00007 0.00003 -0.00004 -0.00003 -0.00004 0.00001 -0.00019 -0.00033 -0.00024 -0.00125 -0.00137 -0.00130 -0.00013 -0.00016 -0.00003 -0.00006 -0.00007 -0.00010 0.00094 0.00101 0.00091 0.00088 0.00096 0.00085 0.00088 0.00095 0.00085 -0.00025 -0.00019 -0.00020 -0.00032 -0.00026 -0.00027 -0.00024 -0.00018 -0.00019 -0.00021 -0.00002 -0.00018 0.00001 0.00011 0.00000 0.00008 -0.00003 0.00018 0.00012 -0.00001 -0.00006 0.00002 -0.00003 0.00013 0.00009 -0.00111 -0.00102 -0.00107 -0.00102 -0.00092 -0.00097 -0.00106 -0.00097 -0.00101 -0.00007 -0.00002 -0.00009 -0.00004 -0.00002 0.00003 0.00000 0.00005 0.00251 0.00254 0.00254 0.00249 0.00251 0.00252 -0.00002 -0.00031 0.00017 -0.00008 -0.00006 -0.00003 0.00007 -0.00002 -0.00009 -0.00002 -0.00003 0.00002 -0.00007 -0.00012 0.00001 -0.00011 0.00000 -0.00005 0.00010 0.00007 -0.00002 0.00002 -0.00012 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00000 -0.00020 0.00002 0.00028 0.00024 -0.00020 -0.00003 0.00019 -0.00001 -0.00040 0.00013 -0.00005 0.00016 -0.00020 0.00002 0.00008 0.00001 0.00015 -0.00007 0.00000 -0.00021 0.00021 0.00002 0.00007 -0.00008 0.00007 0.00011 0.00011 -0.00002 0.00004 -0.00029 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00008 -0.00001 0.00003 -0.00002 0.00005 -0.00001 -0.00022 0.00003 -0.00002 0.00017 0.00003 0.00000 -0.00007 0.00015 -0.00011 0.00000 0.00035 0.00004 0.00034 -0.00140 -0.00132 -0.00154 -0.00172 -0.00137 -0.00150 -0.00114 -0.00173 -0.00137 0.00157 0.00184 0.00176 0.00134 0.00161 0.00153 0.00143 0.00170 0.00162 0.00111 0.00122 0.00124 0.00115 0.00125 0.00127 0.00120 0.00130 0.00132 0.00019 0.00030 -0.00016 -0.00005 -0.00020 -0.00013 0.00015 0.00022 0.00008 -0.00002 -0.00003 -0.00013 -0.00004 -0.00004 -0.00012 -0.00011 -0.00191 -0.00183 -0.00177 -0.00207 -0.00200 -0.00194 -0.00172 -0.00164 -0.00158 0.00003 0.00012 0.00006 0.00015 -0.00004 -0.00005 -0.00007 -0.00008 0.00338 0.00360 0.00355 0.00342 0.00363 0.00358 2.82402 2.78471 2.91639 2.92129 2.92212 2.67671 2.68268 2.08639 2.08712 2.08663 2.08668 2.08655 2.08434 2.67181 2.07009 2.66376 2.07144 2.89105 2.09850 2.09825 2.67738 2.68300 2.87105 2.07374 2.07380 2.08946 2.08635 2.08635 2.08719 2.08707 2.09320 2.02215 1.91798 1.92608 1.79085 1.98111 1.91517 1.92326 2.14583 2.07926 2.05736 1.90058 1.93429 1.96093 1.88327 1.89720 1.88570 1.91868 1.93063 1.91989 1.90685 1.89270 1.89448 2.11104 2.09758 2.07456 2.11319 2.06879 2.10100 1.86357 1.92241 1.92340 1.92796 1.93725 1.88958 2.05366 2.11503 2.11437 2.11617 2.08463 2.08238 2.11491 2.08613 2.08215 1.92889 1.93126 1.92712 1.89438 1.89411 1.88695 1.94675 1.94682 1.93841 1.88543 1.87095 1.87190 -1.15683 1.04097 3.09009 2.98978 -1.19955 0.88416 2.53085 -0.65306 0.36468 -2.81923 -1.79564 1.30364 0.83580 2.90480 -1.26691 2.99758 -1.21662 0.89487 -1.12970 0.93929 3.05077 -1.08639 3.08941 0.99665 -3.12467 1.05114 -1.04162 0.96473 -1.14265 3.04778 3.09531 -0.05143 -0.00446 3.13198 -3.10020 0.06307 0.00122 -3.11870 -0.00019 3.13818 -3.13669 0.00167 0.00677 -3.13358 3.12629 -0.01406 3.10584 -1.07846 1.00999 1.01555 3.11444 -1.08030 -1.08061 1.01828 3.10673 0.00792 -3.13044 -3.11735 0.02747 -0.01117 3.12918 3.11411 -0.02873 -2.60971 -0.49961 1.58756 0.54877 2.65887 -1.53715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.006874 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.218158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 2 8 3 4 5 6 7 14 15 16 17 18 19 10 20 11 21 12 22 23 10 11 13 24 25 26 27 28 29 30 31 1.4944 1.4738 1.5432 1.5459 1.5463 1.4165 1.4196 1.1041 1.1045 1.1042 1.1042 1.1041 1.103 1.4139 1.0954 1.4097 1.0962 1.5299 1.1104 1.1103 1.4168 1.4198 1.5194 1.0974 1.0974 1.1057 1.1041 1.1041 1.1045 1.1045 1.1077 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 1 1 1 3 3 4 2 2 6 2 2 2 14 14 15 2 2 2 17 17 18 3 3 10 3 3 11 1 1 1 12 12 22 10 10 11 6 6 9 7 7 9 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 3 4 5 4 5 5 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 12 22 23 22 23 23 11 13 13 9 24 24 9 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.8591 109.8947 110.3581 102.608 113.5211 109.7301 110.1787 122.9328 119.1443 117.8796 108.8842 110.8275 112.3762 107.896 108.7044 108.0333 109.9437 110.6157 109.9968 109.2536 108.4351 108.5498 120.9532 120.1947 118.8514 121.0758 118.5292 120.3834 106.7708 110.1399 110.1965 110.4649 110.9943 108.2814 117.6675 121.1811 121.1446 121.2453 119.4383 119.3162 121.1758 119.5248 119.2994 110.5144 110.6534 110.4286 108.5383 108.5257 108.1049 111.5389 111.5446 111.0668 108.0184 107.2036 107.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 3 3 20 20 3 3 21 21 1 1 1 22 22 22 23 23 23 11 11 13 13 10 10 13 13 10 10 10 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 3 4 5 12 22 23 6 7 6 7 6 7 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 9 24 9 24 9 25 9 25 26 27 28 26 27 28 26 27 28 6 24 6 24 7 25 7 25 29 30 31 29 30 -66.3015 59.6413 177.0297 171.3817 -68.6535 50.7469 145.1059 -37.3392 20.9807 -161.4644 -102.7832 74.7717 47.7984 166.3273 -72.6891 171.6718 -69.7992 51.1843 -64.8091 53.7199 174.7035 -62.3096 176.9406 57.0333 -179.0961 60.1541 -59.7532 55.2063 -65.5436 174.5492 177.3377 -2.9642 -0.2463 179.4517 -177.6169 3.6207 0.0616 -178.7008 -0.0151 179.8051 -179.7172 0.1031 0.3903 -179.5388 179.1299 -0.7993 178.0608 -61.6861 57.9697 58.3055 178.5586 -61.7857 -61.8159 58.4373 178.093 0.4526 -179.3679 -178.6143 1.5652 -0.6377 179.2916 178.4295 -1.6412 -149.7191 -28.8317 90.7572 31.2465 152.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446215 0.000000 2.413438 1.491268 0.000000 2.374239 1.550333 2.564032 0.000000 2.400681 1.545368 2.499432 2.516751 0.000000 3.479145 2.499895 1.394875 2.848286 3.602410 0.000000 3.001018 2.499885 1.394786 3.861015 3.016527 2.415937 0.000000 1.412181 2.350022 2.815539 2.782067 3.680860 3.456168 3.482265 0.000000 4.974874 4.281091 2.789823 5.130314 5.041107 2.416120 2.416033 4.935985 0.000000 4.644013 3.781722 2.416012 4.240976 4.749747 1.394959 2.789685 4.490387 1.394883 0.000000 4.297437 3.781635 2.415910 4.977927 4.322187 2.789721 1.394835 4.510471 1.394891 2.415919 0.000000 2.383014 3.685654 4.198343 4.129275 4.778017 4.909036 4.571666 1.513819 6.092880 5.817850 5.536119 0.000000 6.422467 5.772289 4.281022 6.577113 6.483943 3.781773 3.781702 6.287463 1.491199 2.499910 2.499965 7.343475 0.000000 2.534114 2.189905 3.491441 1.097425 2.797847 3.927843 4.673221 3.032619 6.161699 5.321320 5.892914 4.097233 7.624180 0.000000 3.333597 2.188762 2.923659 1.097444 2.703750 2.953190 4.226146 3.832209 5.246144 4.267160 5.229407 5.216877 6.636897 1.766846 0.000000 2.792397 2.251359 2.846276 1.093490 3.512814 2.723462 4.194190 2.623004 5.071126 4.028032 5.137935 3.969033 6.443235 1.754338 1.753706 0.000000 2.667646 2.185288 3.450147 2.683389 1.096616 4.481652 4.044980 3.983440 6.097931 5.720653 5.385293 4.901502 7.555291 2.516960 2.902069 3.744265 0.000000 3.371065 2.198594 2.755774 2.853557 1.095526 3.584785 3.300639 4.525680 4.970609 4.626760 4.410160 5.749436 6.343413 3.290055 2.602950 3.838933 1.776953 0.000000 2.646164 2.205077 2.816933 3.484036 1.095585 4.106446 2.802609 3.982227 5.062584 5.070507 4.086684 4.878406 6.439894 3.743439 3.766505 4.397750 1.746513 1.778419 0.000000 3.779317 2.764272 2.187384 2.479067 3.918764 1.083797 3.419570 3.643509 3.374024 2.115272 3.872073 5.127166 4.614692 3.545572 2.433054 2.118363 4.619361 3.845583 4.643008 0.000000 2.902208 2.729921 2.168348 4.255745 2.870287 3.409159 1.086286 3.642118 3.391070 3.875673 2.139712 4.482849 4.638599 4.874460 4.707833 4.743707 3.797463 3.347307 2.289621 4.338360 0.000000 2.094460 2.667830 3.259591 2.442954 4.065429 3.561062 4.220982 1.091652 5.396739 4.683094 5.202544 2.089249 6.737641 2.601484 3.484006 1.966357 4.239373 4.799133 4.604610 3.415697 4.530257 0.000000 2.091273 2.647732 2.482570 3.262713 4.056082 2.941965 2.974248 1.094055 4.063977 3.719083 3.744668 2.113786 5.332181 3.798487 4.178787 2.969121 4.600376 4.769846 4.263820 3.322953 3.334945 1.783267 0.000000 5.533625 4.646560 3.396617 4.827656 5.651825 2.147977 3.876544 5.240956 2.161597 1.086916 3.405216 6.562989 2.717941 5.911071 4.738474 4.452022 6.573907 5.443832 6.068309 2.413156 4.962579 5.261873 4.468841 0.000000 5.007068 4.646003 3.396180 5.951830 5.003332 3.876513 2.147407 5.268256 2.161939 3.405401 1.086849 6.108373 2.718643 6.809556 6.226339 6.161101 6.048189 5.115397 4.556294 4.958911 2.447813 6.067401 4.502869 4.310918 0.000000 3.339840 4.503258 4.832882 4.770660 5.734728 5.307304 5.233440 2.163304 6.406803 6.083824 6.019491 1.093902 7.542172 4.791449 5.842606 4.374958 5.897924 6.650071 5.885713 5.452265 5.277123 2.419812 2.446184 6.704709 6.595378 0.000000 2.645977 3.997261 4.361109 4.776376 4.898376 5.247997 4.394064 2.158063 6.053429 6.029419 5.302838 1.095212 7.242003 4.806167 5.827336 4.761369 5.098282 5.904401 4.750790 5.663635 4.106775 3.018604 2.469938 6.869964 5.696612 1.779143 0.000000 2.644397 3.996752 4.825084 4.250345 4.891954 5.597074 5.294941 2.159146 6.991950 6.643078 6.390550 1.095254 8.303978 3.929407 5.339127 4.203048 4.767288 5.910522 5.043808 5.700026 5.104520 2.442859 3.038122 7.386386 6.973650 1.779640 1.759394 0.000000 6.711516 6.251517 4.786559 7.211990 6.933074 4.523530 4.025705 6.555558 2.145345 3.362646 2.655630 7.436566 1.095382 8.210840 7.386284 7.101009 8.002837 6.903654 6.734897 5.437041 4.705118 7.132683 5.560964 3.701005 2.470173 7.611634 7.189536 8.437285 0.000000 6.877363 6.251401 4.786450 6.859969 7.134074 4.025840 4.523169 6.544944 2.145253 2.655737 3.362373 7.591016 1.095365 7.921065 6.920794 6.557908 8.170684 7.006419 7.205919 4.679113 5.454112 6.864771 5.547796 2.471256 3.700302 7.648020 7.594739 8.577641 1.760745 0.000000 7.044240 6.233575 4.768956 7.020424 6.747134 4.265163 4.265540 7.067135 2.131234 3.015065 3.015725 8.201925 1.094528 8.082337 6.925885 6.985310 7.833279 6.440989 6.699158 5.051566 5.082848 7.497187 6.181328 3.133115 3.137058 8.477643 8.099696 9.114614 1.779464 1.779389 0.000000 1.2964636 0.4882832 0.4466335 -9.89452 -9.89421 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 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 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85939 0.93908 0.92171 1.23687 1.01711 1.19237 0.40590 0.17408 0.37035 1.17442 0.81379 0.74560 0.47610 0.85243 0.79305 0.88688 0.01393 -0.02603 0.04096 1.17431 0.81387 0.75480 0.38230 0.90806 0.79944 0.92247 -0.12600 0.19344 -0.27060 1.17421 0.81423 0.72404 0.70976 0.91916 0.91721 0.89039 0.27389 0.23448 0.17587 1.17422 0.81421 0.72698 0.70198 0.93179 0.89433 0.89797 0.23221 0.19538 0.19154 1.17433 0.81394 0.75160 0.53859 0.92407 0.78285 0.93395 0.05047 0.23421 0.18178 1.17433 0.81396 0.75212 0.52994 0.92415 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-4.9630 -2502.7555 -805.4932 -489.0456 16.5049 10.0396 -3.6124 -3.3999 -13.6043 8.1112 -556.8414 -500.4590 -222.6172 -1.9147 0.8818 3.7115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494420 0.000000 2.486828 1.543200 0.000000 2.496112 1.545922 2.583703 0.000000 2.373463 1.546349 2.526630 2.535803 0.000000 3.753825 2.600886 1.416471 2.976906 3.512375 0.000000 2.875068 2.555473 1.419575 3.874293 3.210387 2.429430 0.000000 1.473767 2.515253 3.066868 3.012016 3.762674 4.093685 3.372532 0.000000 5.120734 4.419238 2.877381 5.266515 5.113244 2.466734 2.464749 5.306731 0.000000 4.891243 3.896405 2.462884 4.382485 4.694405 1.413927 2.807844 5.095220 1.416818 0.000000 4.251441 3.863794 2.463366 5.031919 4.471834 2.809919 1.409659 4.532417 1.419770 2.427182 0.000000 2.411172 3.799869 4.333514 4.436909 4.754755 5.476055 4.244105 1.529901 6.305513 6.346535 5.316743 0.000000 6.597409 5.937851 4.396527 6.749737 6.569900 3.862365 3.859682 6.699216 1.519356 2.558294 2.560378 7.595281 0.000000 2.638105 2.171109 3.516343 1.104081 2.800825 4.067880 4.678478 3.179629 6.300158 5.474547 5.938680 4.398056 7.799195 0.000000 3.447290 2.196362 2.929943 1.104503 2.740461 2.927274 4.316100 4.079560 5.353058 4.292971 5.334683 5.517796 6.775670 1.785602 0.000000 2.887081 2.215585 2.810872 1.104206 3.514121 2.948995 4.066413 2.845637 5.180324 4.242287 5.078970 4.333910 6.602854 1.794486 1.787260 0.000000 2.618460 2.185271 3.489383 2.738117 1.104238 4.457506 4.193242 4.000931 6.187026 5.717195 5.511937 4.848688 7.657873 2.549398 2.996619 3.788522 0.000000 3.364290 2.193781 2.777810 2.832803 1.104146 3.366163 3.597817 4.654299 5.042408 4.475070 4.651331 5.769312 6.427745 3.251262 2.588952 3.818824 1.800714 0.000000 2.572449 2.185042 2.764637 3.494319 1.103022 3.923151 2.928139 3.995095 5.005111 4.892040 4.137042 4.731721 6.388182 3.771642 3.784066 4.366619 1.790624 1.791840 0.000000 4.122707 2.828507 2.183384 2.617970 3.718163 1.095441 3.430799 4.438852 3.446867 2.166556 3.905099 5.926352 4.724118 3.702927 2.281744 2.528840 4.505475 3.429964 4.382368 0.000000 2.526703 2.722948 2.168675 4.195871 3.169168 3.419741 1.096160 3.139082 3.457119 3.903871 2.179860 3.670755 4.738990 4.791309 4.792340 4.490067 3.999793 3.811055 2.629304 4.335177 0.000000 2.128845 2.857314 3.611916 2.747140 4.154698 4.399762 4.230074 1.110427 5.951599 5.508383 5.369483 2.182107 7.353783 2.724559 3.830655 2.371756 4.224877 4.963462 4.627221 4.481729 4.145281 0.000000 2.129469 2.723140 2.676741 3.285496 4.122098 3.519500 2.854573 1.110310 4.449445 4.310659 3.783609 2.188736 5.770306 3.768180 4.234029 2.907794 4.607663 4.867051 4.302421 3.999485 2.871934 1.799813 0.000000 5.853247 4.773375 3.450062 5.003207 5.554653 2.174538 3.905160 5.988909 2.175808 1.097376 3.425287 7.292971 2.762314 6.106816 4.747570 4.769409 6.542034 5.199262 5.847266 2.481870 5.001139 6.275663 5.184776 0.000000 4.880296 4.726744 3.451319 5.997218 5.217569 3.907248 2.171660 5.117584 2.178296 3.424708 1.097399 5.633002 2.764213 6.838960 6.361677 6.057126 6.220727 5.470058 4.692948 5.002451 2.504929 6.057167 4.388609 4.336860 0.000000 3.387089 4.662806 5.060103 5.110411 5.759176 6.051201 4.969408 2.179169 6.778185 6.825912 5.884504 1.105694 7.975148 5.085549 6.199972 4.792272 5.866187 6.734214 5.788083 6.467793 4.500875 2.517655 2.548137 7.703807 6.161924 0.000000 2.678172 4.041491 4.339540 4.992375 4.828982 5.572161 3.896365 2.179712 6.010317 6.286934 4.861533 1.104078 7.216635 5.076037 6.012396 4.990814 5.050892 5.843311 4.557282 6.196927 3.139514 3.102167 2.527808 7.298957 4.988380 1.793824 0.000000 2.644045 4.102680 4.945812 4.637711 4.813565 6.147320 4.964466 2.176853 7.174911 7.144734 6.153181 1.104066 8.519416 4.339761 5.714879 4.693316 4.659670 5.882524 4.816194 6.502709 4.300836 2.537944 3.104684 8.096615 6.480971 1.793673 1.787613 0.000000 6.868279 6.431040 4.916931 7.353329 7.104398 4.614708 4.121472 6.855253 2.181866 3.426758 2.732864 7.557639 1.104495 8.359226 7.514177 7.169438 8.174258 7.099710 6.806871 5.551594 4.829083 7.595317 5.892879 3.749326 2.531673 7.862485 7.070308 8.526981 0.000000 7.178449 6.444796 4.916672 7.042278 7.201122 4.117758 4.618320 7.151519 2.181908 2.722216 3.436648 8.134147 1.104456 8.124213 7.003410 6.764432 8.269889 7.003533 7.156357 4.801011 5.571597 7.680694 6.168138 2.512617 3.763541 8.421115 7.865302 9.088440 1.787287 0.000000 7.153546 6.395022 4.892307 7.260500 6.793071 4.363166 4.347070 7.442552 2.178358 3.098211 3.082459 8.346163 1.107662 8.303257 7.172287 7.248033 7.897024 6.523096 6.545753 5.186049 5.183725 8.124394 6.592182 3.214722 3.186444 8.819335 7.916764 9.209865 1.780593 1.781116 0.000000 1.2605547 0.4730921 0.4072057 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6189 LenP2D= 20875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.225565503580 -542.338466352112 -0.112900848531 -542.531048238710 -0.192581886598 -542.532231179750 -0.001182941040 -542.537108390220 -0.004877210470 -542.537166437086 -0.000058046866 -542.537178126187 -0.000011689101 -542.537180364568 -0.000002238381 -542.537089015125 0.000091349443 -542.537089206807 -0.000000191682 -542.537089200749 0.000000006058 -542.537089253539 -0.000000052791 -542.537089255737 -0.000000002198 -542.537089255918 -0.000000000181 -542.537089255945 -0.000000000027 -542.537089255936 0.000000000009 -542.537089256 16 5.405865067855e+02 -2.897167642777e+03 9.964217445697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503507. IVT= 104268 IEndB= 104268 NGot= 2818572288 MDV= 2722397430 LenX= 2722397430 LenY= 2722369433 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.37213755e-01 2.40953905e-02 4.44097882e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010820491 -0.001883862 -0.028359037 0.021340941 0.029049048 0.009208242 0.003462687 0.008082626 0.008512382 -0.005892593 0.017811379 0.003799132 0.006341461 -0.002764272 -0.000536882 -0.010482265 0.001198222 0.007817275 -0.003608356 -0.003736140 -0.010342052 0.010600146 -0.038408562 0.008308386 -0.014228535 -0.006112424 0.002504441 0.001089760 0.002234526 0.005510256 0.005599812 -0.000472080 -0.008358105 0.005990665 -0.002230352 -0.010176671 -0.007273284 -0.005662319 0.000851333 0.003705190 -0.000060174 -0.005257910 -0.001943737 0.005845449 0.001588543 -0.003473863 -0.004538230 0.002171089 0.005739237 0.001164335 0.002558889 -0.004075134 0.002703491 0.002132065 -0.004219248 -0.003992628 -0.003683226 0.007637325 0.002434607 0.002568964 0.006060782 0.000432078 -0.003422101 -0.001287174 0.006552668 0.010514701 -0.011465387 0.001734723 0.002579637 -0.004964906 -0.000855243 0.004752476 -0.004532177 -0.002676938 -0.004339112 -0.000849260 -0.005109586 0.004678977 -0.002050227 -0.003387471 -0.005575160 0.006515285 0.001287618 0.000800715 -0.003217741 -0.002469106 -0.005088377 -0.003544080 -0.000192843 0.005448469 -0.007795814 0.004021459 -0.001167341 0.038408562 0.008359968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.557244910666 -542.557252296406 -0.000007385740 -542.557252046305 0.000000250101 -542.557252372065 -0.000000325759 -542.557252373487 -0.000000001423 -542.557252373957 -0.000000000469 -542.557252373991 -0.000000000035 -542.557252374012 -0.000000000021 -542.557252374 8 5.396431496899e+02 -2.861439346726e+03 9.792055769895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503507. IVT= 104268 IEndB= 104268 NGot= 2818572288 MDV= 2722397430 LenX= 2722397430 LenY= 2722369433 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= 13861 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 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 -18.746177 -9.956540 -9.929084 -9.910957 -9.904453 -9.899686 -9.898528 -9.897597 -9.895138 -9.890089 -9.883939 -9.878425 -9.876616 -0.913815 -0.774208 -0.723606 -0.684523 -0.668378 -0.656828 -0.619116 -0.613404 -0.546974 -0.538792 -0.530533 -0.491987 -0.451832 -0.423897 -0.406101 -0.400967 -0.396222 -0.382052 -0.378506 -0.369199 -0.365384 -0.351436 -0.341742 -0.335866 -0.326518 -0.324031 -0.314545 -0.311386 -0.301356 -0.295482 -0.292072 -0.285105 -0.245872 -0.220117 -0.208036 -0.194809 -0.033220 -0.031916 0.070200 0.083587 0.094639 0.098131 0.104635 0.107952 0.122315 0.125555 0.129905 0.137313 0.141897 0.152959 0.159411 0.162850 0.166914 0.170084 0.175750 0.181134 0.183584 0.186389 0.193633 0.202173 0.205014 0.206910 0.211995 0.223489 0.233726 0.246302 0.251195 0.262814 0.268596 0.271428 0.289233 0.294996 0.305226 0.310293 0.323481 0.332838 0.338591 0.347388 0.352729 0.355025 0.365576 0.378908 0.383188 0.394545 0.404407 0.411780 0.421006 0.424427 0.433167 0.444378 0.446496 0.466625 0.485702 0.493292 0.509940 0.521300 0.544981 0.552893 0.590906 0.615258 0.636884 0.656307 0.672204 0.721970 0.743001 0.762851 0.797435 0.818133 0.890844 0.895938 0.900413 0.916150 0.935370 0.951538 0.981913 0.987905 1.019949 1.041072 1.050095 1.069247 1.074778 1.080299 1.090574 1.094080 1.102634 1.113915 1.128717 1.131297 1.144462 1.160979 1.195797 1.225140 1.265740 1.277893 1.301283 1.315663 1.357553 1.415900 1.503907 1.773723 22.330400 22.512076 22.548642 22.586001 22.593217 22.624018 22.636774 22.651793 22.670075 22.696186 22.727745 22.799701 41.570509 29.117724 15.960994 15.959731 15.956525 15.954661 15.954452 15.954774 15.954759 15.954246 15.956172 15.955612 15.956685 15.955383 2.419141 1.496548 1.508647 1.489766 1.575422 1.539915 1.364865 1.475111 1.497745 1.449029 1.492705 1.388033 1.219606 1.231185 1.254789 1.059366 1.205368 1.140074 1.231571 0.938262 1.178854 1.071714 1.090969 1.113657 1.207573 1.245308 1.261504 1.192022 1.170549 1.291345 1.367692 1.388707 2.079746 1.129915 1.305839 2.157313 1.366517 1.460864 1.733967 1.272754 1.091656 1.650357 1.189380 1.128566 1.078610 1.188779 1.199174 1.134449 1.237023 1.100934 1.181696 1.157803 1.317662 1.095958 1.282728 1.140504 0.987191 1.086840 1.042566 0.979463 1.127531 1.331437 1.402871 1.330150 1.197405 1.349743 1.467501 1.248821 1.306294 1.401995 1.568912 1.284556 1.253399 1.495770 1.414822 1.669720 1.288027 1.863458 1.770601 1.579023 1.700826 2.092691 2.057717 1.651703 2.185151 1.916497 2.667713 2.073790 2.101614 1.651355 1.921554 2.059452 2.077437 1.995067 2.226325 1.882591 1.780698 1.868259 1.979425 2.373680 3.424941 2.483907 1.949487 2.058070 2.494508 2.204712 2.407802 2.517438 3.036570 3.018974 2.971540 2.902999 2.948224 3.071931 2.960256 3.087625 3.009288 2.765199 2.888513 2.641145 2.730385 2.593331 2.638273 2.695402 2.693884 2.727265 2.696599 2.583156 2.770890 2.646527 2.607927 2.668851 2.679248 2.690718 2.816024 3.022674 2.902409 2.918159 2.983892 5.225373 57.409553 57.406547 57.415445 57.408669 57.406357 57.398055 57.383360 57.385819 57.389491 57.391723 57.398189 57.383104 105.845156 5.396431496899D+02 PT1696.200S 2017-08-31T22:55:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.249192 0.228870 0.447919 -0.833237 -0.760610 -0.385786 -0.387066 -0.218811 0.466259 -0.441170 -0.428905 -0.707341 -0.813459 0.250024 0.225639 0.223456 0.226883 0.223652 0.230919 0.252002 0.250898 0.187742 0.205709 0.235779 0.237415 0.201667 0.223671 0.222498 0.223877 0.224000 0.236699 0.00000 -9.89969 -9.89853 -9.89760 -9.89514 -9.89009 -9.88394 -9.87842 -9.87662 -0.91381 -0.77421 -0.72361 -0.68452 -0.66838 -0.65683 -0.61912 -0.61340 -0.54697 -0.53879 -0.53053 -0.49199 -0.45183 -0.42390 -0.40610 -0.40097 -0.39622 -0.38205 -0.37851 -0.36920 -0.36538 -0.35144 -0.34174 -0.33587 -0.32652 -0.32403 -0.31454 -0.31139 -0.30136 -0.29548 -0.29207 -0.28511 -0.24587 -0.22012 -0.20804 -0.19481 -0.03322 -0.03192 0.07020 0.08359 0.09464 0.09813 0.10464 0.10795 0.12231 0.12556 0.12991 0.13731 0.14190 0.15296 0.15941 0.16285 0.16691 0.17008 0.17575 0.18113 0.18358 0.18639 0.19363 0.20217 0.20501 0.20691 0.21200 0.22349 0.23373 0.24630 0.25119 0.26281 0.26860 0.27143 0.28923 0.29500 0.30523 0.31029 0.32348 0.33284 0.33859 0.34739 0.35273 0.35502 0.36558 0.37891 0.38319 0.39454 0.40441 0.41178 0.42101 0.42443 0.43317 0.44438 0.44650 0.46663 0.48570 0.49329 0.50994 0.52130 0.54498 0.55289 0.59091 0.61526 0.63688 0.65631 0.67220 0.72197 0.74300 0.76285 0.79743 0.81813 0.89084 0.89594 0.90041 0.91615 0.93537 0.95154 0.98191 0.98790 1.01995 1.04107 1.05009 1.06925 1.07478 1.08030 1.09057 1.09408 1.10263 1.11392 1.12872 1.13130 1.14446 1.16098 1.19580 1.22514 1.26574 1.27789 1.30128 1.31566 1.35755 1.41590 1.50391 1.77372 22.33040 22.51208 22.54864 22.58600 22.59322 22.62402 22.63677 22.65179 22.67007 22.69619 22.72774 22.79970 41.57051 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 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 -18.74618 -9.95654 -9.92908 -9.91096 -9.90445 -9.89969 -9.89853 -9.89760 -9.89514 -9.89009 -9.88394 -9.87842 -9.87662 -0.91381 -0.77421 -0.72361 -0.68452 -0.66838 -0.65683 -0.61912 -0.61340 -0.54697 -0.53879 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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 1 O 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 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85933 0.94290 0.93737 1.24020 0.99363 1.16672 0.42361 0.19728 0.39881 1.17452 0.81383 0.74394 0.50301 0.82793 0.77977 0.88138 0.04582 -0.01030 0.02078 1.17441 0.81392 0.75268 0.43532 0.89187 0.81600 0.87318 -0.12479 0.09791 -0.12167 1.17423 0.81428 0.72398 0.71367 0.91960 0.91537 0.88255 0.25009 0.21819 0.16625 1.17425 0.81421 0.72766 0.69604 0.92780 0.88770 0.89287 0.22077 0.18555 0.18925 1.17438 0.81400 0.74938 0.56386 0.91367 0.81755 0.88449 0.03665 0.24281 0.20375 1.17438 0.81400 0.75106 0.54976 0.92447 0.81167 0.87879 0.08406 0.19244 0.19139 1.17441 0.81424 0.74512 0.60377 0.95142 0.76658 0.86525 0.15786 0.03027 0.11544 1.17443 0.81405 0.75788 0.39588 0.89332 0.80491 0.87089 -0.11348 0.07015 -0.10747 1.17439 0.81403 0.74965 0.55764 0.91645 0.81321 0.88172 0.14565 0.19432 0.15556 1.17439 0.81403 0.74937 0.56254 0.91359 0.82147 0.87682 0.07558 0.24425 0.17208 1.17424 0.81434 0.72661 0.68265 0.91604 0.89152 0.90530 0.21661 0.16848 0.19251 1.17420 0.81432 0.72361 0.72858 0.87680 0.92247 0.93058 0.15649 0.23410 0.24788 0.50861 0.25289 0.51063 0.27489 0.51192 0.26059 0.50979 0.26652 0.50991 0.27981 0.51032 0.25088 0.51845 0.24494 0.51310 0.22601 0.51760 0.28781 0.51445 0.28018 0.51668 0.25742 0.51663 0.25542 0.50851 0.29043 0.50948 0.26750 0.50883 0.26507 0.51008 0.26560 0.51031 0.26603 0.50701 0.25806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292283 0.219318 0.391165 -0.778213 -0.716109 -0.400527 -0.372012 -0.224357 0.439427 -0.402618 -0.404125 -0.688286 -0.809025 0.238505 0.214475 0.227497 0.223697 0.210286 0.238796 0.236603 0.260888 0.194600 0.205368 0.225892 0.227953 0.201058 0.223022 0.226098 0.224316 0.223656 0.234937 0.00000 -3.78930335e-01 -5.36339747e-02 4.59715105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9631 -0.1363 1.1685 1.5204 -76.2176 -77.5888 -78.1357 0.6324 2.7595 2.8176 1.0964 -0.2747 -0.8217 0.6324 2.7595 2.8176 -40.3289 1.3018 -10.9970 4.3281 -5.3262 6.4804 -8.5537 1.0752 -2.8286 -6.7314 -2632.4133 -882.1342 -471.1525 31.7054 23.5661 22.9786 -69.1402 6.7178 -60.2294 -589.5794 -525.8064 -220.9866 -18.1671 11.9240 6.1259 0 -542.5572524 4.282E-9 2.421E-5 0.8151383,-0.204252,-0.6108863,0.4701379,2.051616,2.0948167 C01 [X(C12H18O1)] -0.3789303 -0.053634 0.4597151 @ 0.000055819 0.000022096 -0.000051745 -0.000036588 0.000040185 0.000018498 -0.000029583 0.000055921 0.000079888 0.000001597 -0.000008293 -0.000032762 -0.000005026 -0.000034022 -0.000045723 -0.000004147 -0.000025951 -0.000018921 -0.000042931 -0.000028037 -0.000038947 0.000003104 -0.000077619 0.000068808 -0.000015812 0.000024011 0.000030025 0.000014234 -0.000022713 -0.000017668 0.000039737 0.000021996 -0.000021076 -0.000020359 0.000005006 0.000013457 0.000034807 -0.000001662 0.000019199 -0.000008001 0.000006653 0.000017911 0.000003710 -0.000011305 -0.000006724 0.000005674 0.000002637 -0.000019648 -0.000004207 -0.000012041 0.000006347 0.000006027 0.000000498 -0.000011591 -0.000000641 0.000007860 0.000018397 0.000006115 0.000003863 -0.000013270 -0.000003001 0.000002103 0.000012547 -0.000009401 -0.000005923 -0.000024415 0.000011186 0.000015533 -0.000006771 0.000003384 0.000002105 -0.000010179 -0.000005558 0.000000700 0.000010511 0.000008543 0.000001515 -0.000002610 0.000000052 -0.000006079 0.000028798 -0.000014796 -0.000001235 0.000013144 -0.000002932 0.000003956 0.000017307 0.000000768 0.000026888 -0.000015241 0.000008226 -0.000008649 -0.000017546 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000155096 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31237.inp" -scrdir="/scratch/" chk=000155096-Freq.chk nprocshared=8 mem=21GB #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 000155096 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000303 0.000056 0.143638 0.031092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.0333779663 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494420 0.000000 2.486828 1.543200 0.000000 2.496111 1.545921 2.583703 0.000000 2.373463 1.546349 2.526631 2.535803 0.000000 3.753824 2.600886 1.416471 2.976906 3.512375 0.000000 2.875068 2.555473 1.419575 3.874293 3.210388 2.429430 0.000000 1.473767 2.515254 3.066868 3.012016 3.762675 4.093685 3.372531 0.000000 5.120733 4.419238 2.877381 5.266514 5.113244 2.466733 2.464749 5.306730 0.000000 4.891242 3.896404 2.462884 4.382485 4.694406 1.413927 2.807844 5.095220 1.416818 0.000000 4.251441 3.863794 2.463366 5.031919 4.471834 2.809919 1.409659 4.532417 1.419770 2.427182 0.000000 2.411173 3.799869 4.333514 4.436909 4.754755 5.476056 4.244105 1.529901 6.305513 6.346535 5.316743 0.000000 6.597408 5.937851 4.396527 6.749737 6.569900 3.862365 3.859682 6.699216 1.519357 2.558293 2.560378 7.595281 0.000000 2.638105 2.171109 3.516343 1.104081 2.800826 4.067881 4.678478 3.179630 6.300157 5.474547 5.938680 4.398057 7.799195 0.000000 3.447289 2.196361 2.929942 1.104503 2.740461 2.927273 4.316100 4.079561 5.353057 4.292971 5.334682 5.517797 6.775669 1.785603 0.000000 2.887080 2.215585 2.810872 1.104206 3.514122 2.948996 4.066412 2.845637 5.180323 4.242287 5.078970 4.333911 6.602854 1.794486 1.787261 0.000000 2.618461 2.185271 3.489383 2.738116 1.104238 4.457506 4.193242 4.000932 6.187026 5.717195 5.511937 4.848689 7.657873 2.549399 2.996620 3.788522 0.000000 3.364290 2.193781 2.777811 2.832803 1.104146 3.366163 3.597817 4.654299 5.042408 4.475070 4.651331 5.769312 6.427745 3.251262 2.588952 3.818825 1.800714 0.000000 2.572449 2.185043 2.764637 3.494319 1.103022 3.923151 2.928139 3.995095 5.005110 4.892039 4.137041 4.731720 6.388182 3.771642 3.784066 4.366619 1.790625 1.791841 0.000000 4.122707 2.828506 2.183384 2.617970 3.718163 1.095441 3.430798 4.438853 3.446867 2.166556 3.905099 5.926353 4.724118 3.702928 2.281744 2.528840 4.505475 3.429964 4.382368 0.000000 2.526703 2.722948 2.168676 4.195871 3.169168 3.419741 1.096161 3.139082 3.457119 3.903871 2.179861 3.670755 4.738990 4.791309 4.792340 4.490066 3.999793 3.811055 2.629303 4.335177 0.000000 2.128844 2.857314 3.611916 2.747140 4.154698 4.399762 4.230074 1.110427 5.951598 5.508383 5.369483 2.182107 7.353783 2.724558 3.830655 2.371756 4.224877 4.963461 4.627220 4.481729 4.145281 0.000000 2.129469 2.723141 2.676741 3.285497 4.122099 3.519501 2.854573 1.110310 4.449445 4.310659 3.783609 2.188737 5.770306 3.768180 4.234029 2.907794 4.607663 4.867051 4.302421 3.999486 2.871934 1.799814 0.000000 5.853246 4.773375 3.450062 5.003207 5.554654 2.174538 3.905160 5.988909 2.175808 1.097376 3.425286 7.292972 2.762314 6.106816 4.747570 4.769409 6.542034 5.199262 5.847266 2.481870 5.001139 6.275663 5.184776 0.000000 4.880296 4.726745 3.451319 5.997217 5.217570 3.907247 2.171660 5.117584 2.178296 3.424708 1.097399 5.633003 2.764213 6.838960 6.361677 6.057125 6.220727 5.470058 4.692948 5.002450 2.504930 6.057167 4.388608 4.336859 0.000000 3.387089 4.662806 5.060103 5.110411 5.759177 6.051202 4.969409 2.179168 6.778185 6.825912 5.884505 1.105694 7.975148 5.085548 6.199972 4.792272 5.866187 6.734213 5.788082 6.467793 4.500875 2.517654 2.548137 7.703807 6.161925 0.000000 2.678173 4.041492 4.339541 4.992375 4.828982 5.572162 3.896366 2.179712 6.010317 6.286935 4.861534 1.104077 7.216636 5.076037 6.012397 4.990814 5.050893 5.843312 4.557282 6.196927 3.139514 3.102167 2.527808 7.298957 4.988380 1.793824 0.000000 2.644046 4.102681 4.945812 4.637712 4.813566 6.147321 4.964466 2.176853 7.174911 7.144734 6.153181 1.104065 8.519416 4.339762 5.714880 4.693316 4.659671 5.882525 4.816194 6.502709 4.300836 2.537944 3.104684 8.096615 6.480971 1.793672 1.787613 0.000000 6.868279 6.431040 4.916931 7.353329 7.104399 4.614708 4.121472 6.855252 2.181866 3.426758 2.732864 7.557639 1.104495 8.359226 7.514177 7.169437 8.174258 7.099710 6.806871 5.551593 4.829083 7.595316 5.892878 3.749326 2.531672 7.862485 7.070308 8.526981 0.000000 7.178449 6.444796 4.916672 7.042278 7.201122 4.117758 4.618320 7.151519 2.181909 2.722216 3.436648 8.134148 1.104456 8.124213 7.003409 6.764431 8.269889 7.003533 7.156356 4.801010 5.571597 7.680694 6.168138 2.512616 3.763541 8.421115 7.865302 9.088440 1.787288 0.000000 7.153545 6.395022 4.892307 7.260499 6.793071 4.363166 4.347070 7.442551 2.178358 3.098211 3.082459 8.346164 1.107663 8.303257 7.172286 7.248033 7.897024 6.523096 6.545753 5.186048 5.183725 8.124393 6.592182 3.214721 3.186443 8.819335 7.916765 9.209865 1.780594 1.781117 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,4,5,8,10,11,6,7,9,3,2,1/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s1;;s6s9;s7s9;s8;s9;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2605546 0.4730921 0.4072057 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= 6555 NPrTT= 32712 LenC2= 6189 LenP2D= 20875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.265705886034 -542.368582623318 -0.102876737283 -542.548445670828 -0.179863047510 -542.551960369771 -0.003514698943 -542.557149723252 -0.005189353481 -542.557231694829 -0.000081971578 -542.557245906956 -0.000014212126 -542.557248639650 -0.000002732694 -542.557288951112 -0.000040311462 -542.557288982997 -0.000000031885 -542.557289088311 -0.000000105314 -542.557289166344 -0.000000078033 -542.557289168689 -0.000000002346 -542.557289168805 -0.000000000116 -542.557289168839 -0.000000000035 -542.557289168836 0.000000000003 -542.557289169 16 5.396429533807e+02 -2.861439222967e+03 9.792056024509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.35D+02 8.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 5.95D+01 1.48D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.84D-01 4.60D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 3.25D-05 6.40D-04. 43 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 2.56D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 7.90D-14 2.52D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 1.46D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.086 -7.101 124.938 4.868 12.875 104.678 266.517 -14.164 215.993 18.335 45.315 185.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.100S 2017-08-31T22:58:14.000+02:00 -18.74618 -9.95655 -9.92908 -9.91095 -9.90447 -9.89969 -9.89853 -9.89759 -9.89514 -9.89009 -9.88394 -9.87842 -9.87661 -0.91381 -0.77421 -0.72361 -0.68452 -0.66838 -0.65683 -0.61912 -0.61340 -0.54697 -0.53879 -0.53053 -0.49199 -0.45183 -0.42390 -0.40610 -0.40097 -0.39622 -0.38205 -0.37851 -0.36920 -0.36538 -0.35144 -0.34174 -0.33587 -0.32652 -0.32403 -0.31454 -0.31139 -0.30135 -0.29548 -0.29207 -0.28511 -0.24587 -0.22011 -0.20804 -0.19481 -0.03322 -0.03192 0.07020 0.08358 0.09464 0.09813 0.10464 0.10795 0.12231 0.12556 0.12990 0.13731 0.14189 0.15296 0.15940 0.16285 0.16691 0.17007 0.17575 0.18113 0.18359 0.18638 0.19364 0.20217 0.20501 0.20691 0.21199 0.22349 0.23373 0.24630 0.25119 0.26280 0.26860 0.27142 0.28923 0.29500 0.30522 0.31030 0.32348 0.33283 0.33862 0.34739 0.35273 0.35502 0.36557 0.37890 0.38319 0.39453 0.40441 0.41177 0.42100 0.42440 0.43315 0.44439 0.44652 0.46661 0.48568 0.49328 0.50993 0.52129 0.54496 0.55285 0.59089 0.61525 0.63688 0.65630 0.67221 0.72194 0.74297 0.76284 0.79741 0.81811 0.89084 0.89593 0.90040 0.91614 0.93536 0.95152 0.98191 0.98790 1.01995 1.04105 1.05008 1.06924 1.07478 1.08030 1.09057 1.09408 1.10263 1.11392 1.12871 1.13130 1.14446 1.16098 1.19581 1.22514 1.26575 1.27788 1.30128 1.31565 1.35754 1.41589 1.50390 1.77372 22.33040 22.51208 22.54864 22.58600 22.59321 22.62401 22.63677 22.65179 22.67007 22.69618 22.72774 22.79970 41.57051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292239 0.219172 0.391068 -0.778332 -0.716073 -0.400449 -0.371933 -0.224370 0.439374 -0.402638 -0.404029 -0.688293 -0.809052 0.238534 0.214521 0.227532 0.223702 0.210293 0.238805 0.236572 0.260900 0.194584 0.205396 0.225883 0.227939 0.201055 0.223030 0.226111 0.224327 0.223655 0.234953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.292239 0.219172 0.391068 -0.097745 -0.043273 -0.163877 -0.111033 0.175611 0.439374 -0.176755 -0.176089 -0.038097 -0.126117 0.00000 -3.84881352e-01 -7.72410220e-02 -4.51558583e-01 1.66085984e+02 -7.10116717e+00 1.24937813e+02 4.86752968e+00 1.28745701e+01 1.04677666e+02 -32.0400 -5.3432 -3.6041 -0.0007 -0.0006 -0.0006 7.9338 42.9147 49.8296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.7095 42.6524 49.8205 79.5544 122.8339 173.5783 181.5328 211.7808 220.1684 243.9481 282.4717 302.0146 307.1241 333.6274 350.6908 359.2473 407.0830 456.2618 497.4534 507.1818 569.2303 637.6203 646.4987 734.5403 769.5057 803.0786 818.0878 827.1803 857.8244 898.4411 918.3534 939.3647 956.4544 982.8459 985.8619 997.4798 1013.3790 1044.9901 1046.9416 1096.5307 1108.9938 1119.7922 1139.6329 1153.7776 1193.0067 1204.2193 1222.9375 1253.0172 1262.3955 1306.8982 1360.9456 1367.4504 1374.6518 1390.1855 1391.4095 1396.0134 1404.1229 1453.8627 1458.9774 1464.7034 1471.3103 1472.5526 1476.1987 1480.6644 1487.1888 1495.5259 1504.8050 1580.2340 1623.6061 2944.4927 2973.1988 2987.4831 2989.3651 2991.8182 2996.1194 3053.9841 3081.8851 3083.6689 3086.5847 3090.3282 3095.2128 3095.8284 3100.7516 3113.8962 3116.1244 3142.5663 3148.9072 1.0144 3.5899 2.6532 2.4094 2.3854 3.0383 2.6483 1.9647 1.1737 1.4534 1.1920 2.8658 2.4227 2.8068 3.5717 2.6410 2.8716 3.1549 3.0625 3.5047 2.7983 6.9383 3.9545 2.9698 3.0436 4.1550 1.0977 1.4628 1.2575 2.6252 1.6575 2.1027 1.3419 1.3805 1.3797 1.3514 2.8549 3.5899 1.5745 2.1471 2.2359 1.4408 1.4640 1.9627 1.1360 3.4092 2.9266 1.4969 1.9969 1.2912 1.7155 2.6115 1.2367 1.2285 1.2663 1.2261 3.0612 1.0585 1.0413 1.0511 1.0935 1.0532 1.0550 1.0469 1.0646 1.0844 2.5140 6.1160 6.3814 1.0550 1.0384 1.0372 1.0357 1.0373 1.1013 1.0952 1.0997 1.0992 1.0990 1.1008 1.1008 1.0999 1.0999 1.0882 1.0881 1.0944 1.0951 0.0006 0.0038 0.0039 0.0090 0.0212 0.0539 0.0514 0.0519 0.0335 0.0510 0.0560 0.1540 0.1346 0.1841 0.2588 0.2008 0.2804 0.3870 0.4465 0.5312 0.5342 1.6620 0.9738 0.9441 1.0618 1.5788 0.4329 0.5897 0.5452 1.2485 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