Gaussian 09 GINC-KIMIK2063 CBGUSER 000130963 EM64L-G09RevD.01 16-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 242.2315999999999 0 1 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24495.inp" -scrdir="/scratch/" chk=000130963.chk nprocshared=4 mem=3GB #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 000130963 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 6 13 16 35 4 9 10 5 19 20 6 7 8 11 21 12 22 23 24 25 26 27 28 12 29 30 14 15 16 31 17 32 18 18 33 34 1.7882 1.7858 1.3613 0.9726 1.4626 1.4625 1.4624 1.5014 1.0962 1.1005 1.3915 1.3921 1.3948 1.3949 1.0865 1.3949 1.0874 1.0941 1.0961 1.0974 1.0957 1.0961 1.0958 1.3948 1.086 1.0861 1.3931 1.393 1.3949 1.0869 1.3948 1.0871 1.3949 1.3947 1.0861 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 6 16 4 4 9 3 3 3 5 5 19 4 4 6 1 1 5 5 5 11 6 6 12 3 3 3 23 23 24 3 3 3 26 26 27 7 7 12 8 8 11 1 1 14 13 13 16 13 13 17 2 2 14 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 35 9 10 10 5 19 20 19 20 20 6 7 7 5 8 8 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 11 30 30 14 15 15 16 31 31 17 32 32 14 18 18 18 33 33 17 34 34 101.0776 108.9489 110.4496 110.4561 110.46 111.9685 110.7402 110.4593 110.5884 108.9793 103.7902 121.8031 117.7588 120.4382 121.9192 118.2932 119.7877 119.7717 121.4856 118.7344 120.0051 121.5345 118.4585 112.2294 112.832 109.8885 109.9844 104.3735 107.0677 110.6118 112.222 110.5834 108.3656 106.4736 108.3783 120.0047 120.0108 119.984 119.9927 120.0214 119.9857 119.885 119.8601 120.2549 119.8679 120.8038 119.3273 119.8777 121.1429 118.9794 120.0213 119.9802 119.9986 119.9975 120.0053 119.9972 120.0034 120.3388 119.6578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 6 6 35 35 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 19 19 20 20 4 4 7 7 4 4 6 6 1 1 5 5 5 5 21 21 6 6 22 22 7 7 29 29 1 1 15 15 1 1 14 14 13 13 31 31 13 13 32 32 2 2 14 14 15 15 33 33 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 16 16 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 14 15 14 18 5 19 20 5 19 20 23 24 25 23 24 25 26 27 28 26 27 28 6 7 6 7 6 7 1 8 1 8 11 21 11 21 12 22 12 22 12 29 12 29 11 30 11 30 8 30 8 30 16 31 16 31 17 32 17 32 2 18 2 18 18 33 18 33 17 34 17 34 16 34 16 34 119.9856 -60.0035 -59.9736 120.0048 0.0817 -179.922 -60.0047 176.063 61.6497 177.4979 53.5657 -60.8477 71.8367 -53.0991 -172.503 -165.6682 69.3959 -50.008 -177.0213 61.8279 -59.3192 60.4875 -60.6634 178.1895 -89.9973 90.0089 34.0198 -145.9739 147.5019 -32.4919 0.0182 -179.9929 -179.9882 0.0007 179.985 1.0492 -0.0088 -178.9447 179.9937 -0.5179 0.0044 179.4929 0.0119 -179.739 178.9769 -0.774 -0.0014 179.8388 -179.5054 0.3347 -0.0068 -179.847 179.7442 -0.096 179.9858 -0.3695 0.0075 179.6522 -179.9745 -0.0368 0.0038 179.9415 179.9878 -0.0085 0.3378 -179.6585 -0.0141 179.9807 -179.9531 0.0417 -179.998 0.0144 -0.0017 -179.9893 0.0131 -179.9993 -179.9818 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9748 LenP2D= 31253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00605 0.00795 0.00878 0.01296 0.01419 0.01857 0.01895 0.01995 0.02066 0.02150 0.02156 0.02157 0.02158 0.02158 0.02162 0.02164 0.02165 0.02167 0.02172 0.02179 0.02191 0.02243 0.02463 0.03515 0.04993 0.06119 0.07011 0.07104 0.07196 0.07459 0.07577 0.10027 0.13331 0.14559 0.15767 0.15902 0.15983 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16011 0.16018 0.16060 0.16125 0.16527 0.17587 0.19844 0.20181 0.21952 0.22021 0.22469 0.23562 0.23913 0.24569 0.24690 0.24945 0.25465 0.26636 0.27076 0.28939 0.32710 0.33614 0.33916 0.34074 0.34140 0.34148 0.34157 0.34195 0.34548 0.35095 0.35135 0.35179 0.35213 0.35252 0.35270 0.35279 0.35660 0.36647 0.36950 0.39125 0.40896 0.42334 0.42480 0.42618 0.45170 0.46261 0.46438 0.46508 0.46563 0.46814 0.46868 0.49184 0.50794 0.52899 0.53500 RFO step: Lambda=-3.34499568D-08. 1 2 0.00070969 0.00000031 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.51692 3.50714 2.66181 1.87019 2.82475 2.79340 2.79790 2.87754 2.08580 2.11480 2.68913 2.68363 2.67210 2.66795 2.07334 2.66973 2.06875 2.08478 2.11530 2.08911 2.08793 2.11314 2.08582 2.67054 2.07044 2.07013 2.66663 2.67027 2.67206 2.08611 2.67753 2.06753 2.67394 2.66474 2.07032 2.06708 1.77317 1.92281 1.96706 1.94512 1.96028 1.96530 1.86630 1.93113 1.91068 1.90777 1.88037 2.13827 2.08741 2.05749 2.11899 2.05497 2.10682 2.12334 2.07088 2.08895 2.10232 2.07816 2.10268 1.91907 1.97055 1.91280 1.88684 1.89135 1.88125 1.91355 1.97698 1.90950 1.88227 1.88686 1.89247 2.08868 2.09530 2.09919 2.08726 2.09255 2.10323 2.09466 2.06741 2.12015 2.06877 2.08043 2.13350 2.07265 2.10042 2.11008 2.12737 2.03903 2.11669 2.11174 2.08640 2.08496 2.07598 2.08181 2.12539 1.84495 -1.37053 -0.95637 2.23179 0.04334 -3.11347 -1.24459 2.93933 0.89616 2.81604 0.71678 -1.32640 1.03038 -1.07834 3.10763 -3.03830 1.13617 -0.96105 -3.09007 1.08982 -1.02362 0.96689 -1.13640 3.03334 -1.46363 1.67235 0.60988 -2.53733 2.66575 -0.48146 -0.10301 3.11465 3.04411 -0.02142 -3.10805 0.03746 0.02818 -3.10949 -3.07159 0.06341 -0.00334 3.13166 -0.00992 3.13834 3.12770 -0.00722 0.02218 -3.13741 -3.11273 0.01087 -0.01561 -3.13910 3.11929 -0.00419 -3.11712 -0.00823 -0.02353 3.08536 3.09628 -0.05496 0.00196 3.13390 -3.13033 0.02715 0.04501 -3.08069 0.01684 -3.13938 -3.11505 0.01191 -3.13555 0.00704 -0.00908 3.13351 -0.01333 3.12724 -3.14031 0.00026 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00010 -0.00005 0.00001 -0.00008 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00006 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00009 0.00014 0.00006 -0.00001 0.00003 0.00000 0.00002 -0.00010 0.00006 0.00000 0.00000 -0.00001 -0.00007 0.00009 -0.00002 0.00003 -0.00009 0.00006 0.00003 -0.00006 0.00003 0.00003 0.00004 -0.00008 -0.00012 0.00016 -0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00011 -0.00005 0.00006 -0.00012 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00055 0.00049 -0.00007 -0.00010 0.00040 0.00037 -0.00004 -0.00009 -0.00017 -0.00031 -0.00036 -0.00044 0.00030 0.00041 0.00047 0.00061 0.00072 0.00078 0.00045 0.00043 0.00048 0.00017 0.00015 0.00019 0.00080 0.00066 0.00085 0.00071 0.00088 0.00073 -0.00029 -0.00024 -0.00014 -0.00009 0.00015 0.00016 0.00001 0.00002 0.00014 0.00015 0.00009 0.00010 0.00009 0.00006 0.00008 0.00005 0.00001 0.00009 0.00000 0.00008 -0.00009 -0.00017 -0.00007 -0.00015 -0.00010 0.00000 -0.00006 0.00004 0.00007 0.00005 0.00004 0.00001 0.00001 0.00004 -0.00010 -0.00006 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00006 0.00007 -0.00001 -0.00007 -0.00007 -0.00005 0.00005 -0.00002 -0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00014 0.00005 0.00000 0.00008 0.00003 -0.00002 0.00002 -0.00011 0.00000 0.00002 -0.00002 -0.00011 0.00005 0.00006 -0.00002 0.00006 -0.00004 -0.00005 0.00007 -0.00002 0.00004 -0.00005 0.00010 0.00001 -0.00004 -0.00006 0.00003 0.00005 0.00002 0.00000 -0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00011 0.00005 0.00006 -0.00004 -0.00011 0.00015 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00006 -0.00005 -0.00001 0.00024 0.00019 -0.00015 -0.00033 0.00039 0.00034 -0.00033 -0.00036 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0.00000 0.00003 -0.00003 -0.00018 0.00014 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00001 0.00002 -0.00012 0.00013 -0.00008 0.00005 0.00008 -0.00003 0.00000 -0.00006 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00016 0.00016 0.00002 0.00002 -0.00023 0.00021 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00079 0.00068 -0.00021 -0.00043 0.00080 0.00071 -0.00038 -0.00044 -0.00046 -0.00080 -0.00087 -0.00088 0.00039 0.00049 0.00060 0.00090 0.00100 0.00110 0.00093 0.00085 0.00088 0.00055 0.00047 0.00050 0.00084 0.00074 0.00098 0.00088 0.00087 0.00076 -0.00030 -0.00019 -0.00019 -0.00009 0.00011 -0.00003 0.00001 -0.00013 0.00023 0.00018 0.00011 0.00007 0.00005 0.00011 0.00019 0.00025 -0.00005 0.00001 0.00000 0.00006 -0.00003 -0.00009 -0.00009 -0.00015 -0.00013 -0.00002 0.00010 0.00021 0.00016 0.00015 -0.00006 -0.00007 -0.00009 0.00000 -0.00019 -0.00010 -0.00010 0.00001 -0.00008 0.00003 -0.00006 0.00008 -0.00015 0.00000 0.00020 0.00005 0.00009 -0.00006 3.51694 3.50711 2.66183 1.87019 2.82460 2.79330 2.79780 2.87760 2.08577 2.11475 2.68910 2.68361 2.67203 2.66795 2.07334 2.66975 2.06874 2.08477 2.11531 2.08906 2.08792 2.11310 2.08580 2.67050 2.07042 2.07011 2.66666 2.67022 2.67198 2.08609 2.67751 2.06752 2.67396 2.66472 2.07032 2.06706 1.77313 1.92288 1.96710 1.94539 1.96039 1.96529 1.86641 1.93116 1.91068 1.90769 1.88031 2.13827 2.08744 2.05746 2.11881 2.05511 2.10686 2.12336 2.07085 2.08897 2.10231 2.07817 2.10269 1.91914 1.97054 1.91282 1.88672 1.89147 1.88117 1.91360 1.97706 1.90948 1.88227 1.88680 1.89242 2.08867 2.09529 2.09921 2.08726 2.09252 2.10326 2.09449 2.06757 2.12017 2.06879 2.08021 2.13371 2.07263 2.10039 2.11012 2.12738 2.03906 2.11665 2.11173 2.08641 2.08495 2.07602 2.08179 2.12538 1.84573 -1.36984 -0.95658 2.23136 0.04414 -3.11275 -1.24497 2.93889 0.89569 2.81524 0.71591 -1.32728 1.03077 -1.07784 3.10823 -3.03740 1.13717 -0.95994 -3.08914 1.09067 -1.02274 0.96744 -1.13593 3.03384 -1.46279 1.67309 0.61086 -2.53645 2.66662 -0.48069 -0.10330 3.11445 3.04392 -0.02151 -3.10795 0.03743 0.02819 -3.10962 -3.07136 0.06359 -0.00323 3.13173 -0.00987 3.13845 3.12790 -0.00697 0.02213 -3.13740 -3.11273 0.01093 -0.01564 -3.13919 3.11921 -0.00434 -3.11724 -0.00826 -0.02342 3.08557 3.09644 -0.05481 0.00190 3.13383 -3.13042 0.02714 0.04483 -3.08079 0.01674 -3.13937 -3.11514 0.01194 -3.13562 0.00712 -0.00922 3.13351 -0.01313 3.12729 -3.14022 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.002777 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.486709e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 6 13 16 35 4 9 10 5 19 20 6 7 8 11 21 12 22 23 24 25 26 27 28 12 29 30 14 15 16 31 17 32 18 18 33 34 1.8611 1.8559 1.4086 0.9897 1.4948 1.4782 1.4806 1.5227 1.1038 1.1191 1.423 1.4201 1.414 1.4118 1.0972 1.4128 1.0947 1.1032 1.1194 1.1055 1.1049 1.1182 1.1038 1.4132 1.0956 1.0955 1.4111 1.413 1.414 1.1039 1.4169 1.0941 1.415 1.4101 1.0956 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 6 16 4 4 9 3 3 3 5 5 19 4 4 6 1 1 5 5 5 11 6 6 12 3 3 3 23 23 24 3 3 3 26 26 27 7 7 12 8 8 11 1 1 14 13 13 16 13 13 17 2 2 14 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 35 9 10 10 5 19 20 19 20 20 6 7 7 5 8 8 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 11 30 30 14 15 15 16 31 31 17 32 32 14 18 18 18 33 33 17 34 34 101.595 110.1688 112.704 111.4469 112.3155 112.6033 106.931 110.6456 109.4738 109.3073 107.7371 122.5141 119.5998 117.8854 121.4093 117.7412 120.7121 121.6587 118.6529 119.688 120.4541 119.0699 120.4748 109.9547 112.904 109.5956 108.1077 108.3663 107.7879 109.6383 113.2727 109.4064 107.8461 108.109 108.4304 119.6725 120.0517 120.2747 119.5912 119.8942 120.5065 120.0149 118.4539 121.4757 118.5318 119.2001 122.2403 118.754 120.3451 120.8986 121.8891 116.8276 121.2774 120.9939 119.5417 119.4592 118.9451 119.2792 121.7757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 6 6 35 35 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 19 19 20 20 4 4 7 7 4 4 6 6 1 1 5 5 5 5 21 21 6 6 22 22 7 7 29 29 1 1 15 15 1 1 14 14 13 13 31 31 13 13 32 32 2 2 14 14 15 15 33 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 16 16 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 14 15 14 18 5 19 20 5 19 20 23 24 25 23 24 25 26 27 28 26 27 28 6 7 6 7 6 7 1 8 1 8 11 21 11 21 12 22 12 22 12 29 12 29 11 30 11 30 8 30 8 30 16 31 16 31 17 32 17 32 2 18 2 18 18 33 18 33 17 34 17 34 16 34 16 105.7078 -78.5254 -54.7957 127.8721 2.4833 -178.3885 -71.3098 168.4113 51.3459 161.3473 41.0684 -75.997 59.0366 -61.7842 178.0543 -174.0815 65.0977 -55.0638 -177.0481 62.4422 -58.6491 55.3987 -65.111 173.7978 -83.8598 95.8184 34.9436 -145.3782 152.7362 -27.5856 -5.902 178.4561 174.4145 -1.2274 -178.0784 2.1465 1.6146 -178.1605 -175.9891 3.6332 -0.1913 179.431 -0.5686 179.8137 179.2042 -0.4135 1.2708 -179.7603 -178.3462 0.6227 -0.8945 -179.857 178.7223 -0.2402 -178.5977 -0.4716 -1.348 176.7781 177.4037 -3.1491 0.1123 179.5595 -179.3549 1.5554 2.5791 -176.5107 0.9648 -179.8734 -178.4793 0.6826 -179.654 0.4031 -0.5201 179.537 -0.7639 179.1775 -179.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143132 0.000000 3.682547 5.347523 0.000000 3.137595 6.166851 1.462583 0.000000 2.786649 5.834787 2.456929 1.501442 0.000000 1.788231 5.346953 3.313199 2.528395 1.391522 0.000000 4.079566 6.484962 3.260556 2.477711 1.392053 2.415951 0.000000 2.740018 5.579408 4.534626 3.801649 2.410444 1.394804 2.789688 0.000000 4.746034 5.431218 1.462501 2.402653 2.887264 3.928432 3.071062 4.864526 0.000000 4.591000 6.193372 1.462396 2.402660 3.749182 4.582358 4.548901 5.887410 2.402650 0.000000 4.577425 6.678042 4.496455 3.768227 2.410820 2.789679 1.394933 2.415891 4.202863 5.861552 0.000000 4.047968 6.255701 5.018404 4.284493 2.783659 2.416029 2.416053 1.394914 4.977986 6.429847 1.394819 0.000000 1.785760 3.656242 4.362384 4.328721 3.841269 2.759319 4.952167 3.197704 5.183076 5.332051 5.209198 4.470686 0.000000 2.758386 2.387273 3.951140 4.345647 3.956747 3.223231 4.917390 3.693003 4.514920 4.944426 5.237428 4.707420 1.393087 0.000000 2.758013 4.150970 5.749864 5.644683 5.064159 3.824733 6.111451 3.909123 6.563344 6.670194 6.164614 5.193155 1.393045 2.415954 0.000000 4.058531 1.361339 5.124341 5.674987 5.242961 4.495615 6.058833 4.704439 5.490875 6.047125 6.215443 5.598493 2.412845 1.394883 2.789631 0.000000 4.058291 3.658603 6.611247 6.721840 6.121912 4.944621 7.062385 4.875813 7.269291 7.524141 7.014396 6.012522 2.412882 2.789791 1.394830 2.415966 0.000000 4.571846 2.386833 6.348824 6.734584 6.196735 5.219228 7.039727 5.215281 6.810227 7.256070 7.036855 6.191795 2.786086 2.416045 2.415795 1.394946 1.394724 0.000000 2.723951 6.479745 2.115768 1.096238 2.147944 2.702908 3.330717 4.064905 3.363018 2.615037 4.506878 4.798714 4.166811 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0.81091 0.55695 1.13223 0.85949 0.94713 0.88115 1.13627 1.19134 1.15812 0.32635 0.40186 0.38141 1.15940 0.83087 0.83787 0.72108 1.21469 0.90175 0.90157 0.39381 0.05106 0.02742 1.17424 0.81408 0.72806 0.68591 0.92365 0.83531 0.91744 0.24205 0.04057 0.18897 1.17433 0.81380 0.75777 0.35731 0.89155 0.88208 0.84245 -0.20179 -0.04114 0.02784 1.17434 0.81379 0.74154 0.61812 0.88582 0.90045 0.82999 0.17414 0.19993 0.13550 1.17435 0.81397 0.75480 0.51655 0.90254 0.89157 0.84383 0.22622 0.10828 0.15089 1.17436 0.81397 0.75681 0.49888 0.90784 0.87943 0.84113 0.15817 0.05186 0.07598 1.17424 0.81430 0.73396 0.68545 0.92155 0.95810 0.82375 0.21188 0.23257 0.10427 1.17425 0.81429 0.73670 0.67167 0.93444 0.84054 0.92573 0.20217 0.12939 0.20674 1.17437 0.81410 0.75484 0.51773 0.89269 0.88576 0.84846 0.09508 0.07183 0.20997 1.17438 0.81410 0.75582 0.51978 0.88448 0.90012 0.84147 0.02983 0.17812 0.14648 1.17436 0.81395 0.74618 0.57127 0.87886 0.85914 0.87099 0.00245 0.18830 0.05361 1.17426 0.81400 0.74537 0.53069 0.92098 0.85764 0.88650 0.12159 0.23903 0.12525 1.17433 0.81407 0.75040 0.52392 0.90306 0.84323 0.89529 -0.04529 0.22545 0.23673 1.17439 0.81398 0.77955 0.25225 0.96773 0.80664 0.79175 -0.11019 0.10064 0.07375 1.17439 0.81413 0.75805 0.49233 0.92847 0.82530 0.86771 0.10194 0.16780 0.04294 1.17430 0.81412 0.74938 0.53209 0.91890 0.84127 0.89040 0.15424 0.16800 0.14047 0.51739 0.23503 0.51958 0.28192 0.52105 0.22448 0.51784 0.22386 0.51683 0.22653 0.51808 0.28793 0.51726 0.25926 0.51700 0.25299 0.51801 0.28913 0.51639 0.24365 0.52083 0.24496 0.52005 0.24342 0.51343 0.21094 0.51776 0.22351 0.51962 0.24479 0.51524 0.23065 0.49267 0.15064 -2.4559 -0.3948 -1.3128 2.8126 -107.1157 -106.6699 -115.7193 9.0364 6.3373 -0.5350 2.7192 3.1651 -5.8844 9.0364 6.3373 -0.5350 15.9947 10.3711 -36.7495 -5.1813 22.0781 -1.4945 -9.5164 3.0843 -25.3313 10.9965 -3835.4721 -1797.7131 -1032.7549 58.1083 68.4381 -41.0872 -37.9821 14.6135 -16.4749 -1024.2517 -871.2947 -456.4595 -33.4324 32.5811 -6.3071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304748 0.000000 3.736342 4.620169 0.000000 3.229134 5.745161 1.494796 0.000000 2.872102 5.761611 2.510538 1.522729 0.000000 1.861072 5.500006 3.343934 2.583243 1.423028 0.000000 4.172885 6.535235 3.406940 2.543945 1.420114 2.435583 0.000000 2.812991 6.043928 4.591998 3.876981 2.465723 1.414015 2.809796 0.000000 4.951413 4.779737 1.478201 2.474911 3.103676 4.139353 3.417487 5.133919 0.000000 4.406533 5.035707 1.480584 2.458656 3.797106 4.517543 4.773648 5.860801 2.457491 0.000000 4.684607 6.998704 4.639433 3.855462 2.472768 2.827443 1.411820 2.442287 4.570193 6.061369 0.000000 4.144469 6.766227 5.125516 4.378857 2.856854 2.453642 2.442482 1.412761 5.313260 6.522004 1.413187 0.000000 1.855900 3.735433 4.015241 4.170688 3.851052 2.880347 5.039150 3.511628 5.032353 4.641174 5.430790 4.785419 0.000000 2.838256 2.467345 3.348706 3.975331 3.847318 3.296577 4.919528 4.026809 4.122224 3.993730 5.439240 5.052086 1.411119 0.000000 2.817803 4.232303 5.410784 5.552454 5.152250 4.009563 6.282745 4.314594 6.405795 5.932151 6.487991 5.619309 1.413044 2.463779 0.000000 4.148093 1.408570 4.430749 5.278448 5.157323 4.608986 6.097952 5.129214 4.951232 4.926392 6.501846 6.060864 2.428319 1.413992 2.824700 0.000000 4.138694 3.697943 6.121993 6.537588 6.189251 5.148247 7.241679 5.372650 6.950306 6.572762 7.407526 6.554488 2.435263 2.831700 1.416887 2.433509 0.000000 4.678172 2.405258 5.730679 6.438007 6.204099 5.404861 7.173316 5.727621 6.342895 6.160470 7.422174 6.755335 2.823002 2.465583 2.460430 1.414986 1.410121 0.000000 2.765193 6.030155 2.100870 1.103757 2.158148 2.743676 3.382540 4.127944 3.390032 2.525501 4.583393 4.882687 3.958411 4.033842 5.251340 5.388301 6.340068 6.412614 0.000000 4.242384 6.675656 2.160195 1.119102 2.167476 3.445518 2.656735 4.606918 2.687652 2.864582 4.054464 4.855612 5.287142 5.059975 6.663642 6.324337 7.655586 7.524849 1.795351 0.000000 5.039534 7.043742 3.499455 2.722739 2.171341 3.427993 1.097166 3.906821 3.213109 4.755050 2.175173 3.435787 5.902448 5.631272 7.209013 6.773210 8.127405 7.949341 3.676076 2.406593 0.000000 2.896795 6.204724 5.386241 4.749670 3.449168 2.168439 3.904315 1.094735 6.030421 6.560395 3.438714 2.182449 3.389120 4.170074 3.838696 5.138503 4.896148 5.465849 4.833925 5.560745 5.001224 0.000000 4.897663 4.779935 2.124913 2.723674 2.766473 3.750082 2.760920 4.496955 1.103216 3.408568 3.710500 4.479254 4.948258 4.086556 6.287362 4.902134 6.832622 6.252830 3.752911 2.995597 2.661521 5.427523 0.000000 5.723009 5.851877 2.173937 2.797194 3.590337 4.830771 3.665606 5.826971 1.119368 2.807248 4.902095 5.858262 6.027370 5.198292 7.422422 6.058637 8.029657 7.449630 3.720972 2.538172 3.128058 6.798606 1.799360 0.000000 5.537285 4.225188 2.122114 3.426657 4.062105 4.919926 4.421157 5.876979 1.105511 2.672190 5.463402 6.109984 5.276099 4.144574 6.568953 4.684138 6.900626 6.098556 4.208311 3.721147 4.255619 6.685634 1.791040 1.797560 0.000000 5.062070 4.504754 2.124259 3.415114 4.602980 5.233998 5.517698 6.507683 2.675869 1.104885 6.737641 7.165586 4.907627 4.015573 6.112561 4.654717 6.523112 5.908132 3.561693 3.849760 5.493255 7.155634 3.663635 3.123659 2.412618 0.000000 5.212318 6.082410 2.179646 2.786443 4.264488 5.193027 5.068802 6.540456 2.812748 1.118225 6.442764 7.077671 5.672523 5.087203 6.976473 6.035847 7.671760 7.278610 2.872105 2.748873 4.830960 7.320699 3.833651 2.703732 3.122267 1.796794 0.000000 3.887909 5.203822 2.120479 2.691288 3.977478 4.427357 5.164320 5.818253 3.403804 1.103769 6.399469 6.675188 4.226455 3.848426 5.416533 4.847992 6.144363 5.919617 2.290421 3.262707 5.308455 6.387211 4.225629 3.826202 3.656838 1.788073 1.802543 0.000000 5.779549 7.786942 5.459517 4.721304 3.460465 3.923005 2.177816 3.438204 5.159999 6.879239 1.095627 2.181436 6.484495 6.417858 7.519391 7.403274 8.382310 8.338178 5.520093 4.736664 2.503905 4.349855 4.237338 5.344105 6.028066 7.526234 7.167380 7.312840 0.000000 4.988066 7.407424 6.184583 5.474269 3.952292 3.443967 3.439528 2.176835 6.300832 7.591648 2.183776 1.095464 5.500581 5.822799 6.143656 6.698937 6.997847 7.252970 5.959398 5.929966 4.346266 2.513975 5.400372 6.847775 7.046314 8.198610 8.164438 7.738091 2.521644 0.000000 2.949102 2.759920 2.286686 3.085159 3.159477 3.019343 4.202392 3.968827 3.029044 3.071759 4.931424 4.828845 2.174822 1.103923 3.452890 2.209853 3.934444 3.476006 3.323365 4.115546 4.773740 4.391866 3.083709 4.097127 3.118623 3.156460 4.132892 3.143745 5.877071 5.720069 0.000000 2.932577 5.326236 6.103873 6.016432 5.540613 4.272875 6.669232 4.446886 7.186351 6.612012 6.789760 5.802174 2.180786 3.452022 1.094092 3.918660 2.190143 3.453646 5.591184 7.093202 7.644743 3.789836 7.050380 8.149487 7.456433 6.910932 7.596626 5.993547 7.826121 6.247843 4.348125 0.000000 4.994176 4.573018 7.206926 7.580477 7.191033 6.071714 8.227089 6.170809 8.045231 7.618068 8.305388 7.350777 3.428905 3.927266 2.176828 3.426674 1.095569 2.169855 7.331446 8.699380 9.146491 5.553290 7.911759 9.125172 7.981094 7.554051 8.712201 7.135608 9.265095 7.689634 5.029878 2.518968 0.000000 5.771853 2.603337 6.588866 7.408758 7.197212 6.444111 8.102182 6.705502 7.073204 6.957644 8.313301 7.656110 3.916613 3.446881 3.460338 2.170861 2.193048 1.093852 7.426585 8.474243 8.843974 6.424877 6.984420 8.179454 6.694939 6.571136 8.068588 6.771522 9.178007 8.090127 4.370368 4.370843 2.525057 0.000000 5.224966 0.989663 3.885946 5.113742 5.232640 5.204792 5.931484 5.854384 3.876065 4.347250 6.507742 6.465816 3.910104 2.511919 4.692187 1.981105 4.410807 3.241430 5.518020 5.960284 6.326038 6.188008 3.924763 4.923697 3.257366 3.794375 5.338180 4.690082 7.255445 7.184515 2.381487 5.770323 5.370630 3.573326 0.000000 0.4787945 0.2934047 0.2354320 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9773 LenP2D= 31282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.11D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1108.41911281966 -1108.51869349060 -0.099580670936 -1108.73206850392 -0.213375013326 -1108.73038423855 0.001684265371 -1108.74588572408 -0.015501485531 -1108.74844542150 -0.002559697411 -1108.74849980630 -0.000054384800 -1108.74850849440 -0.000008688104 -1108.74895389135 -0.000445396950 -1108.74895414163 -0.000000250279 -1108.74895434278 -0.000000201154 -1108.74895466972 -0.000000326939 -1108.74895467887 -0.000000009150 -1108.74895467982 -0.000000000948 -1108.74895467985 -0.000000000033 -1108.74895467990 -0.000000000050 -1108.74895467990 0.000000000004 -1108.74895468 17 1.105293583349e+03 -5.427145687691e+03 1.799544883978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.66218932e-01 -1.55334143e-01 -5.16484756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005255604 -0.007505608 0.036259077 0.015621815 -0.012406256 -0.023758002 0.007944557 -0.003594497 -0.003061082 -0.000479020 0.004597756 0.010894678 -0.011623434 -0.018400085 0.011263105 0.005136446 0.007630763 -0.007502412 -0.007165212 0.012021705 -0.007245904 0.006565570 0.012638342 -0.002871336 0.012740531 -0.010294216 -0.012361967 0.009882081 -0.005690100 0.004260273 -0.008926427 0.004390729 -0.009655894 0.003525612 0.008787826 -0.005175954 0.002627853 0.000440585 -0.006383056 -0.007399348 -0.003884300 -0.001054909 0.004438676 0.010998258 0.015402233 -0.001845020 0.010690662 0.013941422 0.005241785 -0.001099965 -0.000850331 0.018795752 0.000738463 -0.007652217 0.007851245 -0.003665990 0.003199874 -0.014848213 0.000216176 -0.002790983 -0.004245875 -0.005004624 0.001115386 0.005312832 -0.000409552 0.003609408 -0.000990196 0.008216858 0.000408440 -0.013986409 0.002937612 -0.001778811 0.000938138 -0.007339982 0.000368777 0.001475710 -0.003882210 -0.004395407 -0.014422021 -0.003085402 0.001695554 0.001599676 0.002097056 0.005601210 -0.004089050 0.002931240 -0.004664333 0.002044927 0.005780867 -0.002416977 -0.009121676 -0.003314389 0.001138813 -0.003259425 0.002993124 0.004334585 0.005104979 0.002599613 0.001160233 0.003184597 -0.002327172 -0.004868498 -0.012375852 -0.008803286 -0.006164994 0.036259077 0.008456029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.76937555346 -1108.76939639785 -0.000020844385 -1108.76939632637 0.000000071474 -1108.76939650082 -0.000000174451 -1108.76939651371 -0.000000012890 -1108.76939651839 -0.000000004673 -1108.76939651851 -0.000000000126 -1108.76939651858 -0.000000000063 -1108.76939651854 0.000000000032 -1108.76939652 9 1.104002448413e+03 -5.398324906589e+03 1.785985230916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082521 -18.787449 -14.004013 -9.963753 -9.939229 -9.933709 -9.928680 -9.924856 -9.919252 -9.917259 -9.914788 -9.914051 -9.913712 -9.913231 -9.906538 -9.900438 -9.899596 -9.896739 -7.683747 -5.707247 -5.702207 -5.692489 -0.964396 -0.845814 -0.790113 -0.775335 -0.718682 -0.701771 -0.678768 -0.668514 -0.645664 -0.637643 -0.621197 -0.561566 -0.554907 -0.547355 -0.528682 -0.513399 -0.479916 -0.457346 -0.442202 -0.435224 -0.429286 -0.418117 -0.411285 -0.403896 -0.395304 -0.380993 -0.374297 -0.363861 -0.356749 -0.352766 -0.350059 -0.339155 -0.333219 -0.332128 -0.328061 -0.318747 -0.314368 -0.307351 -0.300154 -0.291737 -0.275192 -0.233521 -0.232240 -0.229584 -0.197231 -0.186305 -0.175370 -0.054133 -0.047488 -0.040143 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08252 -18.78745 -14.00401 -9.96375 -9.93923 -9.93371 -9.92868 -9.92486 -9.91925 -9.91726 -9.91479 -9.91405 -9.91371 -9.91323 -9.90654 -9.90044 -9.89960 -9.89674 -7.68375 -5.70725 -5.70221 -5.69249 -0.96440 -0.84581 -0.79011 -0.77534 -0.71868 -0.70177 -0.67877 -0.66851 -0.64566 -0.63764 -0.62120 -0.56157 -0.55491 -0.54735 -0.52868 -0.51340 -0.47992 -0.45735 -0.44220 -0.43522 -0.42929 -0.41812 -0.41129 -0.40390 -0.39530 -0.38099 -0.37430 -0.36386 -0.35675 -0.35277 -0.35006 -0.33916 -0.33322 -0.33213 -0.32806 -0.31875 -0.31437 -0.30735 -0.30015 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-0.01033 -0.02381 0.04246 0.00067 0.02663 0.03158 -0.00089 0.00117 0.00378 -0.00872 -0.01259 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74104 1.22735 0.97809 1.00701 1.07173 0.88102 1.79185 1.80864 1.79500 0.21161 0.20925 0.21190 0.61956 0.83154 0.64965 0.37888 0.82038 0.56536 1.13231 0.85944 0.94879 0.89932 1.10292 1.19125 1.15814 0.31307 0.42924 0.40610 1.15944 0.83091 0.83378 0.73465 1.17669 0.92182 0.89769 0.38722 0.11978 0.05390 1.17431 0.81411 0.72704 0.70852 0.90174 0.83038 0.90915 0.22615 0.05231 0.17394 1.17442 0.81387 0.75798 0.40168 0.86819 0.88257 0.82311 -0.17504 -0.07123 0.04942 1.17446 0.81382 0.74229 0.62618 0.84898 0.89764 0.80590 0.15576 0.16678 0.15051 1.17440 0.81404 0.75406 0.53979 0.88797 0.89634 0.82613 0.20980 0.10699 0.17747 1.17442 0.81402 0.75816 0.51896 0.89092 0.88629 0.82667 0.15684 0.05462 0.09340 1.17429 0.81433 0.73286 0.69296 0.91111 0.94839 0.81664 0.20514 0.22463 0.10518 1.17430 0.81433 0.73491 0.68256 0.93615 0.82889 0.90827 0.21363 0.12534 0.19274 1.17442 0.81414 0.75548 0.52913 0.88236 0.88787 0.83376 0.10727 0.05336 0.20693 1.17442 0.81414 0.75620 0.53185 0.86889 0.90744 0.82697 0.03826 0.16543 0.14973 1.17448 0.81395 0.74619 0.58935 0.86069 0.84481 0.84695 0.00502 0.15521 0.08375 1.17431 0.81398 0.74620 0.55615 0.94259 0.84114 0.85825 0.14425 0.18251 0.10836 1.17437 0.81412 0.75002 0.54389 0.89317 0.85032 0.87478 -0.03006 0.22707 0.23511 1.17449 0.81399 0.77659 0.31520 0.96265 0.78077 0.77791 -0.11284 0.11855 0.08677 1.17443 0.81417 0.75745 0.50638 0.93133 0.82160 0.84677 0.11221 0.14093 0.07040 1.17434 0.81415 0.74990 0.54498 0.91287 0.84274 0.87256 0.13101 0.17273 0.15474 0.51132 0.25133 0.51138 0.29053 0.51622 0.24138 0.51343 0.23262 0.51318 0.23108 0.50820 0.29651 0.51355 0.27497 0.51316 0.26908 0.50945 0.29212 0.51242 0.24420 0.51565 0.25420 0.51515 0.25169 0.49636 0.18759 0.51402 0.23425 0.51566 0.25643 0.51125 0.23788 0.48466 0.16118 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.200152 -0.440577 -0.115869 -0.517660 0.475041 -0.382332 -0.386992 -0.174303 -0.625515 -0.611114 -0.244712 -0.233331 -0.120381 -0.367731 -0.332799 0.305922 -0.175679 -0.370028 0.237344 0.198092 0.242397 0.253953 0.255738 0.195299 0.211475 0.217760 0.198439 0.243381 0.230153 0.233163 0.316053 0.251730 0.227902 0.250867 0.354162 0.00000 -1.14793066e+00 -1.87842926e-01 -4.91821164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9177 -0.4774 -1.2501 3.2100 -107.1141 -106.3108 -116.8590 8.0941 7.4772 -1.8108 2.9805 3.7839 -6.7644 8.0941 7.4772 -1.8108 42.9314 12.2026 -45.0830 -7.2411 15.7101 -9.7108 -0.7212 -0.9401 -28.0941 11.0540 -3509.6617 -2064.7814 -1023.1756 260.0411 -8.9074 214.4143 -111.3226 -74.6709 -72.9421 -1043.0488 -811.4895 -513.9935 -57.6167 21.6298 80.7476 0 -1108.7693965 3.835E-9 1.659E-5 2.2159576,2.8132131,-5.0291707,6.0177521,5.5591428,-1.3462955 C01 [X(C15H17N1O1S1)] -1.1479307 -0.1878429 -0.4918212 @ -0.000022506 -0.000019244 0.000012666 -0.000012328 -0.000028038 -0.000007379 -0.000047363 -0.000013390 0.000018247 0.000024561 -0.000029973 -0.000011093 0.000023187 0.000007031 0.000027942 -0.000022591 0.000035243 -0.000045728 -0.000006344 0.000014208 0.000001817 0.000010264 -0.000018616 0.000008868 0.000037308 0.000008262 0.000016206 0.000000788 0.000017227 -0.000021724 0.000010900 0.000002554 -0.000004771 -0.000020155 0.000000946 -0.000010769 0.000058836 0.000015523 0.000018530 0.000008180 -0.000044282 -0.000035953 -0.000022677 -0.000003065 -0.000007822 -0.000016686 0.000028969 0.000022693 0.000010880 0.000002235 -0.000019354 0.000004881 0.000011087 0.000022208 -0.000011335 0.000008783 -0.000003757 0.000014088 0.000006317 0.000002630 0.000006560 0.000000077 -0.000003564 -0.000001841 -0.000001203 -0.000007411 -0.000006332 -0.000011148 0.000001771 -0.000003902 0.000001549 0.000000044 -0.000020070 -0.000000024 0.000013619 0.000004184 0.000001279 0.000013754 0.000012621 0.000002753 0.000003356 -0.000006141 -0.000001641 0.000000473 -0.000000724 -0.000001760 0.000004729 0.000002452 -0.000006045 -0.000002425 -0.000000012 0.000020750 0.000011626 -0.000001632 -0.000003009 -0.000005476 -0.000002057 -0.000001732 -0.000004710 -0.000006768 -0.000002116 -0.000000498 0.000001771 0.000000492 -0.000008743 242.2315999999999 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000130963 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.2315999999999 0 1 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17202.inp" -scrdir="/scratch/" chk=000130963-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 000130963 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000044 0.046138 0.017187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.046874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.5678416709 222 512 222 69 69 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304748 0.000000 3.736341 4.620169 0.000000 3.229134 5.745160 1.494796 0.000000 2.872102 5.761610 2.510539 1.522729 0.000000 1.861072 5.500006 3.343934 2.583243 1.423028 0.000000 4.172884 6.535235 3.406940 2.543945 1.420113 2.435583 0.000000 2.812991 6.043928 4.591998 3.876981 2.465722 1.414014 2.809796 0.000000 4.951413 4.779737 1.478201 2.474911 3.103676 4.139354 3.417487 5.133920 0.000000 4.406534 5.035707 1.480584 2.458656 3.797106 4.517543 4.773648 5.860801 2.457491 0.000000 4.684607 6.998704 4.639433 3.855462 2.472768 2.827443 1.411821 2.442286 4.570193 6.061369 0.000000 4.144469 6.766228 5.125516 4.378856 2.856854 2.453642 2.442482 1.412761 5.313260 6.522004 1.413187 0.000000 1.855899 3.735433 4.015240 4.170687 3.851052 2.880347 5.039150 3.511628 5.032354 4.641174 5.430790 4.785419 0.000000 2.838256 2.467345 3.348705 3.975330 3.847317 3.296577 4.919528 4.026810 4.122224 3.993730 5.439240 5.052087 1.411119 0.000000 2.817804 4.232303 5.410784 5.552454 5.152250 4.009564 6.282745 4.314594 6.405796 5.932152 6.487992 5.619310 1.413044 2.463779 0.000000 4.148092 1.408571 4.430748 5.278448 5.157322 4.608987 6.097951 5.129214 4.951232 4.926393 6.501846 6.060864 2.428319 1.413992 2.824700 0.000000 4.138694 3.697943 6.121993 6.537587 6.189250 5.148248 7.241678 5.372651 6.950306 6.572762 7.407525 6.554488 2.435263 2.831700 1.416886 2.433508 0.000000 4.678172 2.405258 5.730679 6.438007 6.204099 5.404862 7.173316 5.727621 6.342896 6.160470 7.422174 6.755336 2.823003 2.465583 2.460429 1.414986 1.410121 0.000000 2.765193 6.030155 2.100871 1.103757 2.158148 2.743675 3.382539 4.127943 3.390032 2.525501 4.583393 4.882687 3.958411 4.033842 5.251340 5.388301 6.340068 6.412615 0.000000 4.242384 6.675656 2.160195 1.119103 2.167477 3.445518 2.656735 4.606918 2.687651 2.864582 4.054465 4.855613 5.287143 5.059975 6.663642 6.324337 7.655586 7.524849 1.795351 0.000000 5.039534 7.043741 3.499456 2.722738 2.171342 3.427993 1.097166 3.906821 3.213109 4.755049 2.175174 3.435788 5.902448 5.631272 7.209014 6.773210 8.127405 7.949341 3.676075 2.406593 0.000000 2.896795 6.204725 5.386242 4.749670 3.449168 2.168439 3.904315 1.094735 6.030422 6.560395 3.438714 2.182450 3.389120 4.170075 3.838697 5.138503 4.896149 5.465850 4.833925 5.560745 5.001224 0.000000 4.897664 4.779934 2.124914 2.723675 2.766473 3.750083 2.760920 4.496955 1.103217 3.408568 3.710500 4.479255 4.948259 4.086556 6.287363 4.902133 6.832621 6.252831 3.752911 2.995598 2.661521 5.427523 0.000000 5.723009 5.851876 2.173937 2.797194 3.590337 4.830771 3.665605 5.826971 1.119367 2.807248 4.902095 5.858262 6.027369 5.198291 7.422422 6.058637 8.029656 7.449630 3.720972 2.538173 3.128057 6.798606 1.799360 0.000000 5.537285 4.225187 2.122114 3.426657 4.062104 4.919926 4.421157 5.876979 1.105511 2.672191 5.463402 6.109984 5.276098 4.144573 6.568952 4.684137 6.900625 6.098555 4.208311 3.721147 4.255618 6.685634 1.791039 1.797560 0.000000 5.062070 4.504754 2.124259 3.415114 4.602981 5.233999 5.517698 6.507684 2.675869 1.104886 6.737642 7.165586 4.907627 4.015573 6.112561 4.654717 6.523112 5.908133 3.561694 3.849760 5.493254 7.155635 3.663635 3.123659 2.412618 0.000000 5.212317 6.082409 2.179646 2.786443 4.264488 5.193027 5.068801 6.540455 2.812748 1.118224 6.442764 7.077671 5.672523 5.087203 6.976473 6.035847 7.671759 7.278610 2.872105 2.748873 4.830960 7.320699 3.833651 2.703732 3.122267 1.796794 0.000000 3.887910 5.203822 2.120480 2.691289 3.977479 4.427358 5.164320 5.818254 3.403804 1.103769 6.399470 6.675189 4.226456 3.848426 5.416534 4.847992 6.144363 5.919617 2.290422 3.262707 5.308455 6.387211 4.225630 3.826203 3.656838 1.788073 1.802543 0.000000 5.779549 7.786942 5.459518 4.721304 3.460465 3.923005 2.177816 3.438204 5.159999 6.879239 1.095627 2.181435 6.484495 6.417858 7.519392 7.403274 8.382310 8.338178 5.520093 4.736665 2.503906 4.349855 4.237338 5.344105 6.028065 7.526234 7.167380 7.312840 0.000000 4.988066 7.407424 6.184583 5.474268 3.952291 3.443967 3.439529 2.176835 6.300832 7.591648 2.183775 1.095464 5.500581 5.822800 6.143657 6.698937 6.997847 7.252971 5.959398 5.929967 4.346266 2.513975 5.400372 6.847775 7.046313 8.198610 8.164438 7.738091 2.521644 0.000000 2.949102 2.759919 2.286686 3.085158 3.159477 3.019343 4.202392 3.968828 3.029045 3.071759 4.931424 4.828845 2.174822 1.103923 3.452890 2.209853 3.934444 3.476007 3.323365 4.115546 4.773741 4.391867 3.083709 4.097127 3.118623 3.156460 4.132892 3.143745 5.877072 5.720069 0.000000 2.932577 5.326237 6.103873 6.016432 5.540613 4.272875 6.669232 4.446887 7.186351 6.612012 6.789760 5.802175 2.180787 3.452023 1.094092 3.918661 2.190144 3.453647 5.591184 7.093202 7.644743 3.789836 7.050381 8.149487 7.456433 6.910933 7.596626 5.993547 7.826121 6.247844 4.348125 0.000000 4.994176 4.573018 7.206926 7.580477 7.191034 6.071714 8.227089 6.170809 8.045231 7.618068 8.305388 7.350778 3.428906 3.927266 2.176828 3.426674 1.095569 2.169855 7.331447 8.699380 9.146492 5.553291 7.911759 9.125172 7.981093 7.554051 8.712200 7.135609 9.265095 7.689635 5.029878 2.518969 0.000000 5.771853 2.603337 6.588865 7.408758 7.197211 6.444111 8.102182 6.705502 7.073204 6.957644 8.313301 7.656110 3.916613 3.446881 3.460337 2.170861 2.193048 1.093851 7.426585 8.474243 8.843973 6.424877 6.984419 8.179453 6.694938 6.571135 8.068587 6.771521 9.178007 8.090127 4.370368 4.370843 2.525057 0.000000 5.224966 0.989662 3.885946 5.113742 5.232640 5.204793 5.931483 5.854384 3.876066 4.347251 6.507742 6.465817 3.910104 2.511919 4.692187 1.981105 4.410807 3.241430 5.518020 5.960284 6.326038 6.188008 3.924763 4.923696 3.257365 3.794375 5.338180 4.690082 7.255445 7.184516 2.381487 5.770323 5.370630 3.573325 0.000000 C15H17NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:9,10,11,12,17,7,18,15,8,14,4,5,16,13,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:35SONCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s5;s6;s3;s3;s7;s8s11;s1;s13;s13;s2s14;s15;s16s17;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4787945 0.2934047 0.2354320 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= 10731 NPrTT= 53729 LenC2= 9773 LenP2D= 31282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.11D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1108.46847845738 -1108.55313063064 -0.084652173258 -1108.75178576813 -0.198655137491 -1108.74869383099 0.003091937142 -1108.76596464857 -0.017270817582 -1108.76914073577 -0.003176087198 -1108.76919070239 -0.000049966621 -1108.76920254799 -0.000011845600 -1108.76933283308 -0.000130285097 -1108.76933286322 -0.000000030132 -1108.76933326157 -0.000000398357 -1108.76933360186 -0.000000340286 -1108.76933361494 -0.000000013077 -1108.76933361561 -0.000000000669 -1108.76933361565 -0.000000000046 -1108.76933361567 -0.000000000019 -1108.76933362 16 1.104002682939e+03 -5.398325250360e+03 1.785985392134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 2818572288 MDV= 2512034460 LenX= 2512034460 LenY= 2511984735 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922883. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.96D+02 7.61D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 7.15D+01 1.30D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.67D-01 6.09D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.42D-04 8.84D-04. 71 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.32D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.10D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.610 7.864 186.830 -10.008 -4.260 147.159 400.244 32.773 344.123 -19.571 -28.166 291.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098.600S 2017-07-16T23:02:25.000+02:00 -88.08249 -18.78745 -14.00401 -9.96376 -9.93922 -9.93371 -9.92869 -9.92485 -9.91926 -9.91726 -9.91479 -9.91405 -9.91371 -9.91323 -9.90654 -9.90044 -9.89960 -9.89675 -7.68372 -5.70722 -5.70218 -5.69246 -0.96440 -0.84582 -0.79012 -0.77534 -0.71868 -0.70177 -0.67877 -0.66852 -0.64567 -0.63764 -0.62120 -0.56157 -0.55491 -0.54735 -0.52868 -0.51340 -0.47992 -0.45735 -0.44220 -0.43523 -0.42929 -0.41812 -0.41129 -0.40390 -0.39530 -0.38099 -0.37430 -0.36386 -0.35675 -0.35277 -0.35006 -0.33916 -0.33322 -0.33213 -0.32806 -0.31875 -0.31437 -0.30735 -0.30015 -0.29174 -0.27519 -0.23351 -0.23224 -0.22958 -0.19723 -0.18629 -0.17537 -0.05413 -0.04749 -0.04014 -0.02296 0.02513 0.02725 0.03090 0.06944 0.09026 0.09469 0.10361 0.10839 0.11023 0.12035 0.12413 0.12552 0.13295 0.13636 0.14162 0.14444 0.15053 0.15588 0.16028 0.16549 0.17261 0.17944 0.19178 0.19534 0.19902 0.21707 0.21905 0.22939 0.23387 0.23727 0.25834 0.26186 0.26780 0.27220 0.27942 0.28640 0.29130 0.30177 0.30316 0.32066 0.32196 0.32515 0.33802 0.33902 0.34628 0.35119 0.35729 0.36249 0.36780 0.37268 0.37591 0.38455 0.38544 0.39045 0.39328 0.39400 0.41022 0.41120 0.41524 0.42480 0.43478 0.43997 0.44342 0.44627 0.46183 0.47206 0.48375 0.48953 0.50324 0.52137 0.53198 0.53973 0.55848 0.57458 0.60275 0.60523 0.61184 0.61392 0.62388 0.64578 0.65641 0.68860 0.69732 0.70286 0.70740 0.72105 0.72948 0.74300 0.77680 0.77929 0.80919 0.82096 0.85671 0.86317 0.89265 0.89803 0.91698 0.92476 0.94133 0.95465 0.97053 0.97107 1.01012 1.01915 1.02425 1.03389 1.04866 1.06698 1.09054 1.11683 1.12286 1.13283 1.14268 1.14822 1.15755 1.17795 1.19108 1.21942 1.24621 1.26415 1.29197 1.33955 1.41119 1.44548 1.48564 1.63308 1.72018 5.16801 5.21359 5.26535 7.55224 22.28066 22.31661 22.51833 22.53828 22.54786 22.56027 22.57837 22.58945 22.63894 22.65292 22.66887 22.67981 22.69214 22.78165 22.79356 31.51735 41.52271 191.81560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.200255 -0.440573 -0.115933 -0.517537 0.474946 -0.382403 -0.386914 -0.174313 -0.625478 -0.611035 -0.244728 -0.233310 -0.120367 -0.367669 -0.332817 0.305895 -0.175658 -0.369967 0.237259 0.198117 0.242380 0.253962 0.255738 0.195275 0.211466 0.217744 0.198419 0.243357 0.230158 0.233158 0.315933 0.251746 0.227893 0.250842 0.354161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N C C C C C C C C C C C C C C C 0.200255 -0.086412 -0.115933 -0.082161 0.474946 -0.382403 -0.144534 0.079649 0.037000 0.048485 -0.014571 -0.000152 -0.120367 -0.051737 -0.081071 0.305895 0.052236 -0.119125 0.00000 1.10603679e+00 4.92676639e-01 -3.59505056e-01 2.30610096e+02 7.86427899e+00 1.86830437e+02 -1.00082069e+01 -4.25978401e+00 1.47158964e+02 -11.4448 -3.0646 -0.0021 -0.0019 -0.0009 3.5334 23.0652 32.4383 46.0943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9565 32.2829 46.0081 52.6821 70.0242 86.9043 151.6170 174.0706 206.2175 221.1583 224.0498 227.0081 254.2585 285.1014 320.4748 337.7177 368.5261 380.1428 388.7899 413.5088 419.6884 428.4744 448.6172 482.1309 516.4764 528.3291 576.1893 606.9095 663.8382 664.2581 688.0990 731.5798 764.1885 786.1452 812.2261 830.3203 848.3761 886.4817 888.2143 934.8767 947.6889 959.7419 967.3395 978.1882 992.9278 1008.3156 1021.7873 1031.8411 1044.4318 1061.8498 1088.0659 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