Gaussian 09 GINC-KIMIK2027 CBGUSER 000277888 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.22639999999984 0 1 AuxInfo=1/0/N:15,20,18,19,16,17,12,13,8,9,10,14,7,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27091.inp" -scrdir="/scratch/" chk=000277888.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277888 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 5 7 11 6 11 28 29 8 9 12 21 13 22 12 13 15 14 23 24 16 17 25 26 27 18 30 19 31 20 32 20 33 34 1.4579 1.4359 1.7757 1.7047 1.2244 1.4224 1.4146 1.0299 1.034 1.4018 1.4041 1.3954 1.1003 1.3911 1.0971 1.404 1.4091 1.491 1.4882 1.089 1.0883 1.4002 1.4048 1.099 1.0995 1.1021 1.3989 1.0918 1.3959 1.0918 1.3978 1.0886 1.4 1.0887 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 5 28 1 1 8 7 7 12 7 7 13 12 12 13 4 4 5 8 8 10 9 9 10 11 11 16 10 10 10 25 25 26 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 5 7 7 6 11 11 28 29 29 8 9 9 12 21 21 13 22 22 13 15 15 5 14 14 10 23 23 10 24 24 16 17 17 25 26 27 26 27 27 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 119.1263 99.3594 109.6866 107.7658 112.6401 106.7427 119.5499 121.8133 118.6127 109.1559 108.7749 106.2494 120.8244 119.5135 119.6494 120.1875 120.0591 119.7496 120.363 119.8422 119.7932 119.532 120.3265 120.1375 114.575 123.7663 121.6419 120.2087 119.5863 120.2036 120.0592 119.9769 119.9639 122.0947 117.5334 120.3386 112.6827 112.5483 110.5854 106.9136 106.9441 106.8153 119.5936 120.173 120.2313 119.725 119.8209 120.4532 120.1611 119.7559 120.0825 120.0117 119.9232 120.0648 120.1667 119.9715 119.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 11 11 1 1 6 6 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 12 13 13 13 4 4 5 5 11 11 17 17 11 11 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 6 11 6 11 8 9 8 9 8 9 28 29 28 29 4 14 4 14 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 25 26 27 25 26 27 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -10.8999 170.9094 113.9074 -64.2833 -124.861 56.9483 169.7697 -8.9304 34.5883 -144.1118 -83.4919 97.8079 -79.7693 35.7589 98.4793 -145.9925 -3.9138 174.6482 177.8792 -3.5589 -178.6798 2.0208 0.0186 -179.2808 178.7993 -0.7455 0.0837 -179.4611 -0.0953 -179.6669 179.2063 -0.3653 -0.1087 179.94 179.4363 -0.5151 0.0702 179.6391 -179.2071 0.3618 0.0317 179.9831 179.3104 -0.7382 -151.3764 -30.3821 88.9939 29.3507 150.3449 -90.279 -131.2577 46.6489 50.3155 -131.7779 178.1074 -2.4179 0.2583 179.733 -178.578 1.0813 -0.6329 179.0264 0.2185 179.9935 -179.2559 0.5192 0.5299 -179.6918 -179.1273 0.651 -0.3208 179.7435 179.9049 -0.0308 -0.0563 179.8795 -179.8343 0.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10108 LenP2D= 31893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.22D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00388 0.00754 0.00869 0.01292 0.01556 0.01625 0.01735 0.01876 0.02006 0.02034 0.02068 0.02076 0.02090 0.02097 0.02098 0.02104 0.02109 0.02109 0.02114 0.02119 0.02130 0.02133 0.02168 0.02475 0.02655 0.04803 0.07165 0.07316 0.07533 0.10812 0.12497 0.13497 0.15381 0.15925 0.15939 0.15986 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16069 0.16080 0.16424 0.18541 0.19556 0.20854 0.21998 0.22010 0.22012 0.22516 0.23066 0.23537 0.24728 0.24894 0.24997 0.25741 0.28098 0.29654 0.32408 0.33435 0.33705 0.33748 0.33793 0.33859 0.34026 0.34505 0.34606 0.34866 0.34891 0.34963 0.34985 0.35050 0.39805 0.41282 0.41436 0.41779 0.41872 0.42117 0.42891 0.44265 0.44886 0.45114 0.45311 0.45692 0.45818 0.46301 0.46785 0.48652 0.49180 0.65358 0.91780 0.97747 RFO step: Lambda=-3.76785148D-08. 1 2 0.00055393 0.00000023 0.00000066 0.00000063 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 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 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 3.10776 3.08441 4.04165 3.55149 2.39962 2.57485 2.67357 1.94799 1.93839 2.65314 2.65277 2.66774 2.06633 2.66935 2.06827 2.68556 2.68321 2.86832 2.84397 2.07112 2.07134 2.68357 2.68714 2.08567 2.08608 2.09256 2.66819 2.06566 2.66264 2.06847 2.67255 2.07002 2.67473 2.06978 2.07063 2.07288 1.63442 1.87893 2.06074 1.92370 1.86530 1.92606 1.93404 2.17634 2.06850 1.96591 2.00764 2.06565 2.05721 2.15980 2.04931 2.10446 2.12935 2.05177 2.10004 2.13112 2.07250 2.10488 2.10569 2.06205 2.12206 2.09712 2.11778 2.07920 2.08621 2.11520 2.08103 2.08694 2.17233 2.02546 2.08453 1.94768 1.94712 1.93346 1.88750 1.87328 1.87139 2.09417 2.09383 2.09516 2.10013 2.06559 2.11747 2.10047 2.08830 2.09441 2.09559 2.09138 2.09620 2.09126 2.09559 2.09632 -0.49514 -2.97759 1.69500 -0.78746 -2.40954 1.39118 3.00290 -0.10519 0.71735 -2.39075 -1.54245 1.63264 -1.34305 1.07322 1.02834 -2.83857 -0.33308 2.87470 -2.70157 0.50622 -3.10267 0.05074 0.00331 -3.12647 3.10439 -0.01371 -0.00175 -3.11985 -0.00594 3.13845 3.12365 -0.01514 0.00277 -3.13229 3.12043 -0.01463 0.00703 -3.13737 -3.11795 0.02083 -0.00538 3.12966 3.11959 -0.02855 -2.67630 -0.56269 1.52072 0.48222 2.59583 -1.60395 -2.77548 0.32126 0.29760 -2.88885 3.10549 -0.02881 0.01017 -3.12413 -3.12113 0.01685 -0.02200 3.11598 0.00692 -3.13098 3.14122 0.00332 0.01670 -3.12803 -3.12118 0.01727 -0.01235 3.13485 3.12553 -0.01045 0.00052 3.13650 -3.13792 -0.00194 -0.00008 -0.00005 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 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 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00018 -0.00018 -0.00027 -0.00018 -0.00005 0.00005 0.00000 -0.00006 -0.00007 0.00002 0.00002 -0.00006 0.00001 -0.00009 0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00000 -0.00006 -0.00003 0.00019 -0.00007 0.00007 -0.00009 0.00004 0.00008 0.00011 0.00003 -0.00015 0.00008 -0.00008 0.00000 0.00009 -0.00008 -0.00001 -0.00004 0.00003 0.00001 0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00005 0.00007 0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00012 -0.00012 0.00021 -0.00003 0.00010 -0.00014 -0.00014 0.00002 -0.00016 -0.00001 -0.00010 0.00006 0.00015 0.00026 0.00038 0.00048 -0.00021 -0.00023 -0.00053 -0.00055 0.00004 0.00015 -0.00012 -0.00001 -0.00010 -0.00012 0.00007 0.00004 0.00012 0.00007 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00002 -0.00012 -0.00008 0.00001 -0.00001 0.00006 0.00005 -0.00034 -0.00031 -0.00033 -0.00040 -0.00037 -0.00038 0.00043 0.00051 0.00045 0.00052 0.00011 0.00014 0.00003 0.00006 -0.00006 -0.00001 0.00001 0.00006 -0.00007 -0.00004 -0.00010 -0.00007 -0.00002 -0.00004 -0.00007 -0.00009 0.00006 0.00002 0.00003 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0.00005 0.00006 0.00003 0.00007 0.00003 0.00008 0.00008 -0.00007 -0.00008 -0.00001 -0.00008 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00003 0.00004 -0.00120 -0.00121 -0.00124 -0.00118 -0.00118 -0.00121 0.00006 0.00006 0.00006 0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00001 0.00007 0.00005 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00024 -0.00020 -0.00019 -0.00020 -0.00002 0.00002 0.00000 -0.00007 -0.00009 0.00003 0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00012 0.00003 -0.00004 -0.00002 -0.00015 0.00028 -0.00010 0.00001 -0.00009 0.00005 0.00012 0.00011 0.00001 -0.00012 0.00006 -0.00009 0.00003 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00007 -0.00006 -0.00002 -0.00004 -0.00005 -0.00004 0.00007 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00025 0.00004 0.00039 0.00018 0.00021 -0.00001 -0.00016 0.00000 -0.00025 -0.00009 -0.00008 0.00008 0.00045 0.00061 0.00067 0.00083 -0.00034 -0.00036 -0.00070 -0.00072 -0.00005 0.00021 -0.00022 0.00004 -0.00003 -0.00009 0.00013 0.00007 0.00020 0.00015 -0.00007 -0.00012 -0.00002 -0.00008 0.00004 -0.00002 -0.00010 -0.00005 -0.00013 -0.00008 0.00000 0.00006 0.00003 0.00009 -0.00154 -0.00152 -0.00156 -0.00157 -0.00155 -0.00159 0.00050 0.00056 0.00051 0.00058 0.00011 0.00011 0.00004 0.00004 -0.00007 -0.00006 -0.00001 0.00001 -0.00008 -0.00002 -0.00008 -0.00003 0.00001 -0.00003 0.00000 -0.00005 0.00009 0.00002 0.00003 -0.00004 -0.00006 0.00001 -0.00001 0.00006 3.10752 3.08422 4.04147 3.55129 2.39959 2.57487 2.67357 1.94791 1.93830 2.65317 2.65280 2.66768 2.06634 2.66929 2.06828 2.68555 2.68318 2.86830 2.84398 2.07113 2.07135 2.68355 2.68714 2.08564 2.08607 2.09254 2.66815 2.06567 2.66262 2.06847 2.67253 2.07001 2.67471 2.06977 2.07062 2.07294 1.63454 1.87895 2.06070 1.92369 1.86515 1.92633 1.93394 2.17635 2.06841 1.96597 2.00776 2.06576 2.05721 2.15968 2.04937 2.10438 2.12937 2.05183 2.09999 2.13111 2.07246 2.10489 2.10572 2.06205 2.12203 2.09714 2.11780 2.07917 2.08621 2.11521 2.08100 2.08695 2.17241 2.02541 2.08452 1.94764 1.94707 1.93342 1.88757 1.87334 1.87140 2.09418 2.09380 2.09518 2.10013 2.06560 2.11744 2.10048 2.08829 2.09441 2.09560 2.09136 2.09622 2.09124 2.09558 2.09635 -0.49489 -2.97756 1.69539 -0.78728 -2.40934 1.39118 3.00274 -0.10519 0.71709 -2.39084 -1.54253 1.63272 -1.34261 1.07383 1.02901 -2.83773 -0.33342 2.87434 -2.70227 0.50550 -3.10273 0.05095 0.00308 -3.12643 3.10436 -0.01381 -0.00162 -3.11978 -0.00574 3.13860 3.12359 -0.01526 0.00275 -3.13237 3.12047 -0.01465 0.00694 -3.13742 -3.11808 0.02076 -0.00538 3.12972 3.11963 -0.02846 -2.67785 -0.56420 1.51915 0.48064 2.59429 -1.60554 -2.77498 0.32182 0.29811 -2.88827 3.10560 -0.02870 0.01021 -3.12409 -3.12121 0.01680 -0.02201 3.11599 0.00684 -3.13100 3.14114 0.00330 0.01671 -3.12806 -3.12118 0.01723 -0.01226 3.13487 3.12556 -0.01049 0.00047 3.13652 -3.13793 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.001972 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.640221e-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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 5 7 11 6 11 28 29 8 9 12 21 13 22 12 13 15 14 23 24 16 17 25 26 27 18 30 19 31 20 32 20 33 34 1.6446 1.6322 2.1388 1.8794 1.2698 1.3626 1.4148 1.0308 1.0258 1.404 1.4038 1.4117 1.0935 1.4126 1.0945 1.4211 1.4199 1.5178 1.505 1.096 1.0961 1.4201 1.422 1.1037 1.1039 1.1073 1.4119 1.0931 1.409 1.0946 1.4143 1.0954 1.4154 1.0953 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 6 5 5 28 1 1 8 7 7 12 7 7 13 12 12 13 4 4 5 8 8 10 9 9 10 11 11 16 10 10 10 25 25 26 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 5 7 7 6 11 11 28 29 29 8 9 9 12 21 21 13 22 22 13 15 15 5 14 14 10 23 23 10 24 24 16 17 17 25 26 27 26 27 27 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 118.7673 93.6452 107.6547 118.0717 110.2201 106.8738 110.3549 110.8123 124.6952 118.5163 112.6386 115.0294 118.3533 117.8694 123.7473 117.4168 120.5769 122.0027 117.5577 120.3237 122.1043 118.7453 120.6006 120.6472 118.1466 121.585 120.1561 121.3399 119.1292 119.5308 121.1919 119.2343 119.5728 124.4656 116.0503 119.435 111.5939 111.5619 110.7789 108.1458 107.3312 107.2226 119.9873 119.9673 120.0441 120.3284 118.3493 121.322 120.3478 119.6508 120.0011 120.0687 119.8275 120.1035 119.8201 120.0687 120.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 11 11 1 1 6 6 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 13 13 15 15 12 12 15 15 12 12 12 13 13 13 4 4 5 5 11 11 17 17 11 11 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 6 11 6 11 8 9 8 9 8 9 28 29 28 29 4 14 4 14 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 25 26 27 25 26 27 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -28.3692 -170.6036 97.1164 -45.118 -138.0567 79.7089 172.0538 -6.0271 41.101 -136.9798 -88.3758 93.5434 -76.9513 61.491 58.9198 -162.6379 -19.0842 164.7081 -154.7883 29.0041 -177.7702 2.9071 0.1894 -179.1334 177.8687 -0.7857 -0.1001 -178.7545 -0.3404 179.82 178.9721 -0.8676 0.1585 -179.4673 178.7873 -0.8385 0.403 -179.758 -178.6453 1.1937 -0.3084 179.3162 178.7395 -1.636 -153.3409 -32.2396 87.1307 27.6291 148.7303 -91.8993 -159.0232 18.4067 17.0513 -165.5188 177.9317 -1.651 0.583 -178.9996 -178.8278 0.9655 -1.2608 178.5326 0.3964 -179.3918 179.9787 0.1905 0.9566 -179.2231 -178.8305 0.9898 -0.7077 179.6138 179.0798 -0.5987 0.0301 179.7085 -179.7897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.22639999999984 AuxInfo=1/0/N:15,20,18,19,16,17,12,13,8,9,10,14,7,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34SO1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457928 0.000000 1.435933 2.495078 0.000000 2.888466 4.197323 3.094329 0.000000 1.775689 2.473996 2.602112 2.222816 0.000000 2.769064 2.733517 3.643052 3.516251 1.422426 0.000000 1.704694 2.589598 2.617714 2.983360 2.793395 3.913550 0.000000 2.705508 3.882989 3.071415 2.718357 3.533792 4.854354 1.401757 0.000000 2.689946 2.898498 3.817180 4.170331 3.661295 4.453260 1.404113 2.425652 0.000000 4.511080 5.176073 5.233385 4.776847 5.320926 6.384381 2.806654 2.426903 2.425779 0.000000 2.793327 3.813004 3.263045 1.224355 1.414645 2.439626 3.323332 3.532606 4.337574 5.421467 0.000000 3.998736 5.006295 4.431428 3.782440 4.762854 6.018160 2.424658 1.395355 2.798025 1.404047 4.647739 0.000000 3.985842 4.283860 4.976433 4.930260 4.855234 5.695333 2.425128 2.800764 1.391075 1.409119 5.283811 2.430510 0.000000 4.182671 4.998387 4.620620 2.395666 2.534724 2.877664 4.745496 4.916804 5.623904 6.630630 1.488195 5.902504 6.501267 0.000000 6.002044 6.623577 6.688510 6.046923 6.749814 7.785001 4.297584 3.793098 3.790134 1.490992 6.743200 2.511665 2.513641 7.851407 0.000000 4.881271 5.389963 5.598828 3.538228 3.143162 2.945843 5.371393 5.739766 5.961553 7.094766 2.527775 6.605470 6.796104 1.400215 8.246105 0.000000 5.139612 6.089893 5.237778 2.964529 3.646061 4.053120 5.745686 5.677224 6.776647 7.560753 2.474029 6.651275 7.610006 1.404750 8.733712 2.433305 0.000000 6.249740 6.723008 6.884752 4.725191 4.491194 4.144680 6.758640 7.055488 7.332144 8.363329 3.799944 7.864636 8.110830 2.419166 9.436325 1.398946 2.800637 0.000000 6.449966 7.290644 6.592028 4.314067 4.852602 4.986538 7.057648 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22756 0.97507 1.00610 1.15204 0.38841 1.79860 1.80039 1.80065 0.20885 0.20814 0.20692 0.73260 0.75266 0.76347 0.48216 0.41544 0.19748 1.13251 0.85909 0.95344 1.01967 1.22366 1.21754 0.97554 0.47096 0.45600 0.28626 1.13253 0.85902 0.96021 1.01964 1.22431 1.09070 1.09796 0.42930 0.33927 0.34513 1.13242 0.85924 0.96651 0.85827 1.18291 1.10789 1.12727 0.32743 0.39017 0.29539 1.15941 0.83076 0.82406 0.79225 0.94023 1.13048 0.94923 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AuxInfo=1/0/N:20,18,19,16,17,14,11,6,5,4;15,12,13,8,9,10,7,2,3,1/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34S3O1O1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644556 0.000000 1.632200 2.819972 0.000000 2.951805 4.395161 3.224809 0.000000 2.138751 2.779579 3.244037 2.304136 0.000000 2.908281 2.831847 3.948609 3.543870 1.362553 0.000000 1.879368 2.848033 2.883839 3.396085 3.231056 4.272984 0.000000 2.830083 4.133889 3.270188 3.207887 3.949882 5.187766 1.403982 0.000000 2.822969 3.055333 4.034013 4.623004 4.000694 4.807310 1.403785 2.476198 0.000000 4.676329 5.399941 5.445839 5.404719 5.710719 6.804404 2.797539 2.469715 2.467574 0.000000 2.954003 4.033085 3.572097 1.269823 1.414792 2.460235 3.780243 4.011553 4.801924 6.011514 0.000000 4.138837 5.246473 4.621730 4.377967 5.164864 6.397032 2.406111 1.411710 2.835169 1.421137 5.200974 0.000000 4.135906 4.459513 5.185465 5.487716 5.204174 6.097345 2.408465 2.838519 1.412558 1.419892 5.825305 2.444702 0.000000 4.392968 5.272544 4.931186 2.424713 2.530970 3.013256 5.242378 5.416515 6.176705 7.312059 1.504965 6.511869 7.149022 0.000000 6.194163 6.866379 6.916536 6.726230 7.147314 8.243111 4.315232 3.857947 3.857088 1.517848 7.375808 2.553353 2.552874 8.596802 0.000000 5.146926 5.656657 5.923243 3.707945 3.040572 2.992214 6.035182 6.421991 6.740239 8.071754 2.588526 7.461216 7.733408 1.420084 9.329213 0.000000 5.344635 6.431056 5.547442 2.826500 3.771126 4.342050 6.104605 5.989510 7.182133 8.006362 2.483253 7.029751 8.057843 1.421971 9.218695 2.454257 0.000000 6.535704 7.035867 7.212895 4.857696 4.445935 4.297923 7.410700 7.710790 8.118412 9.340773 3.864359 8.702013 9.060472 2.452456 10.536617 1.411945 2.824664 0.000000 6.689668 7.667459 6.903898 4.226354 4.971929 5.321226 7.467902 7.357293 8.489299 9.288405 3.795234 8.339525 9.341146 2.455756 10.444294 2.831542 1.409010 2.448333 0.000000 7.203127 7.932357 7.638829 5.070092 5.246962 5.306342 8.041351 8.123416 8.905286 9.896006 4.338132 9.098247 9.793836 2.836291 11.054022 2.451836 2.446867 1.414251 1.415409 0.000000 2.941054 4.482609 2.938474 2.610842 3.903680 5.190364 2.174556 1.093455 3.457468 3.469668 3.647879 2.196520 3.931660 4.998155 4.748106 6.168031 5.360657 7.391965 6.735999 7.641362 0.000000 2.924127 2.538975 4.279476 5.134027 4.006638 4.514358 2.172541 3.456609 1.094483 3.469483 5.066107 3.929151 2.199209 6.376560 4.750327 6.758308 7.518380 8.143522 8.783435 9.061787 4.343229 0.000000 4.997695 6.233998 5.256283 4.756528 5.925525 7.219337 3.401908 2.168046 3.931157 2.180878 5.736319 1.095988 3.438782 6.954397 2.756776 7.996619 7.272925 9.156457 8.537642 9.404355 2.524920 5.025087 0.000000 4.992591 5.026978 6.118299 6.489267 5.988059 6.744044 3.404478 3.934605 2.170049 2.180312 6.721039 3.439358 1.096108 7.992703 2.757389 8.447276 8.973367 9.758791 10.219613 10.577423 5.027736 2.529763 4.346499 0.000000 6.680790 7.126056 7.460623 7.567732 7.742410 8.734831 4.837081 4.623073 4.104006 2.180605 8.129460 3.435431 2.708325 9.383062 1.103686 10.037327 10.100311 11.277426 11.338081 11.884092 5.587880 4.825310 3.763501 2.494709 0.000000 6.681570 7.504979 7.173865 7.038463 7.741609 8.907628 4.836156 4.115930 4.610477 2.180375 7.836769 2.726231 3.420307 9.067582 1.103908 9.919794 9.552883 11.107390 10.786847 11.511280 4.843238 5.570061 2.529352 3.739437 1.787631 0.000000 6.664283 7.356799 7.507202 6.857000 7.308917 8.412199 4.809871 4.334981 4.359341 2.173153 7.453335 3.062669 3.096514 8.541533 1.107333 9.195565 9.138717 10.322213 10.278334 10.827913 5.173635 5.219815 3.158169 3.220025 1.781139 1.780074 0.000000 3.282360 3.188884 3.942555 3.893787 2.064040 1.030830 4.908959 5.769053 5.556730 7.571878 2.856792 7.065307 6.896184 3.237681 9.045307 3.260945 4.400075 4.417760 5.306874 5.317030 5.633562 5.253184 7.847850 7.576542 9.546246 9.649843 9.275233 0.000000 3.059658 2.458101 4.315214 4.297631 1.996165 1.025752 4.273199 5.386083 4.511820 6.700802 3.304384 6.502204 5.809088 3.935018 8.111891 3.755815 5.305372 5.024972 6.262938 6.149215 5.581717 4.009665 7.420547 6.317578 8.484935 8.860922 8.299512 1.734790 0.000000 4.874391 5.096924 5.878987 4.057222 2.752474 2.406445 5.766793 6.368860 6.280285 7.827859 2.833221 7.388863 7.313678 2.182261 9.098591 1.093099 3.446334 2.175754 3.924627 3.441454 6.286204 6.150087 8.048062 7.928495 9.709613 9.784442 8.981487 2.861957 2.953063 0.000000 5.207668 6.496191 5.161225 2.466721 4.021548 4.808688 5.862410 5.540179 7.063281 7.676539 2.631598 6.565588 7.878052 2.167553 8.866494 3.436149 1.094585 3.918886 2.187904 3.447626 4.766868 7.522103 6.693119 8.862247 9.793935 9.085107 8.849007 4.845393 5.773870 4.337737 0.000000 7.246456 7.548911 8.037667 5.824843 5.120100 4.759050 8.125350 8.534694 8.700790 10.020458 4.756407 9.493636 9.641063 3.443213 11.191910 2.173432 3.919998 1.095408 3.441521 2.179278 8.303100 8.623752 10.001437 10.253155 11.877543 11.830763 10.936059 4.891920 5.333577 2.501142 5.014122 0.000000 7.489776 8.569345 7.536822 4.872744 5.915769 6.331990 8.218240 7.962566 9.309180 9.936701 4.655729 8.899826 10.107820 3.446762 11.041271 3.926821 2.172592 3.441954 1.095281 2.181317 7.245296 9.675290 8.980166 11.024162 11.983480 11.295844 10.867577 6.263245 7.295880 5.019908 2.522906 4.348190 0.000000 8.293200 8.988079 8.706427 6.138428 6.324155 6.310472 9.129151 9.190831 9.975786 10.928834 5.433582 10.134391 10.842188 3.932017 12.049284 3.443706 3.439712 2.180271 2.181762 1.095730 8.695923 10.121202 10.404899 11.608069 12.888689 12.501247 11.776947 6.279513 7.122599 4.345162 4.356474 2.510994 2.514456 0.000000 0.5551422 0.1569498 0.1412960 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9841 LenP2D= 30741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1272.96921034653 -1272.56629667130 0.402913675230 -1273.36570952872 -0.799412857424 -1273.32284680175 0.042862726974 -1273.57161537083 -0.248768569078 -1273.65781258251 -0.086197211685 -1273.66083017994 -0.003017597425 -1273.66382902022 -0.002998840288 -1273.66407905627 -0.000250036046 -1273.66409606400 -0.000017007728 -1273.66410026009 -0.000004196092 -1273.66409155141 0.000008708679 -1273.66409188729 -0.000000335874 -1273.66409179541 0.000000091876 -1273.66409206348 -0.000000268069 -1273.66409208274 -0.000000019264 -1273.66409208371 -0.000000000963 -1273.66409208378 -0.000000000077 -1273.66409208379 -0.000000000008 -1273.66409208378 0.000000000011 -1273.66409208 20 1.270508729390e+03 -6.366806723812e+03 2.133571909147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77847131e-02 -1.71457757e+00 -5.43099312e-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 16 8 8 8 7 7 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 -0.022787905 -0.107714925 0.011721934 0.020729500 0.048680255 -0.165638281 0.001181235 0.137676761 0.145595124 0.025802083 -0.010953058 0.060958479 -0.066379407 -0.036451180 -0.015258250 0.008787278 0.013478454 -0.005012506 0.045432573 -0.052796855 0.013874269 -0.008783812 0.010692830 0.017813434 -0.007258186 0.008402972 -0.018151491 0.005348532 -0.003661507 -0.001587872 -0.006647907 0.013218264 -0.041056927 -0.000486058 0.001606597 0.000411294 0.001982244 -0.002552756 0.002671764 0.007643229 0.007298176 -0.004702190 0.009242986 -0.010260481 0.002938461 0.002606037 -0.003908999 -0.010352623 0.005136452 0.003548094 0.008586006 -0.000509303 -0.005471431 -0.008164145 -0.006157109 0.001107356 0.007427537 -0.011219341 -0.003102928 0.001635203 0.003705622 -0.000903359 -0.005364840 -0.000440812 0.001201259 0.001351201 0.001019651 -0.000921109 0.003556400 0.002688033 -0.001567204 -0.003330641 0.001462538 0.000281963 -0.003447343 -0.000115294 0.000783104 0.003367612 -0.001250715 -0.003699833 -0.000028685 -0.005665750 0.004004028 0.001104569 0.001017381 -0.006734569 -0.001978370 0.000382300 0.000943774 -0.000397171 0.001764066 0.001002449 0.001279066 -0.001549911 -0.002699545 -0.003385192 -0.002564920 0.000876847 0.003548673 -0.004115310 -0.001403443 0.000015500 0.165638281 0.031711346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.75801378507 -1273.75802575035 -0.000011965283 -1273.75802303381 0.000002716542 -1273.75802590856 -0.000002874755 -1273.75802596648 -0.000000057915 -1273.75802598769 -0.000000021214 -1273.75802600011 -0.000000012418 -1273.75802600064 -0.000000000528 -1273.75802600069 -0.000000000046 -1273.75802600067 0.000000000016 -1273.75802600 10 1.268445936966e+03 -6.205783233462e+03 2.055044433047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.267049 -18.761595 -18.759852 -18.756484 -14.076884 -14.072198 -10.021961 -9.954773 -9.937629 -9.935624 -9.929694 -9.926911 -9.925169 -9.924481 -9.922480 -9.922335 -9.921267 -9.920882 -9.920853 -9.904072 -7.859469 -5.879909 -5.877805 -5.875343 -0.979429 -0.951985 -0.931558 -0.866643 -0.802166 -0.793680 -0.743623 -0.726988 -0.699852 -0.695297 -0.690328 -0.656972 -0.605423 -0.584863 -0.568893 -0.562778 -0.544937 -0.533447 -0.505714 -0.502747 -0.478649 -0.451043 -0.437182 -0.435904 -0.420151 -0.414493 -0.399966 -0.396517 -0.394102 -0.388876 -0.385684 -0.385391 -0.375149 -0.374545 -0.352192 -0.339618 -0.332970 -0.329758 -0.328496 -0.316920 -0.316350 -0.303341 -0.261642 -0.246930 -0.244650 -0.243980 -0.242742 -0.238566 -0.235663 -0.230628 -0.220100 -0.210278 -0.126628 -0.086824 -0.068949 -0.054414 -0.051718 -0.023851 -0.006576 0.005173 0.025143 0.051061 0.083081 0.087547 0.091631 0.094297 0.103043 0.110415 0.116192 0.121782 0.128795 0.129337 0.143317 0.147923 0.152110 0.154707 0.156034 0.171875 0.172654 0.187908 0.195836 0.199956 0.204677 0.216452 0.235066 0.238397 0.249898 0.252519 0.262529 0.263826 0.268493 0.279837 0.281347 0.295995 0.307498 0.316378 0.325651 0.326637 0.335185 0.338677 0.342197 0.348780 0.351214 0.354403 0.362133 0.369868 0.375597 0.380260 0.382514 0.385295 0.395926 0.397717 0.401188 0.406053 0.408760 0.412835 0.413903 0.418090 0.426812 0.436442 0.459829 0.463069 0.475657 0.489097 0.493979 0.509736 0.517702 0.527317 0.530747 0.542059 0.580173 0.588148 0.602810 0.607881 0.608833 0.609480 0.628307 0.631776 0.638789 0.650774 0.654472 0.683366 0.700207 0.703846 0.723626 0.733236 0.742608 0.757345 0.764908 0.798703 0.817403 0.838245 0.841387 0.878911 0.887070 0.894658 0.898674 0.904353 0.922731 0.931587 0.948601 0.954872 0.967516 0.981102 0.993413 0.998613 1.014982 1.031753 1.043346 1.048531 1.073881 1.084228 1.102944 1.114889 1.167546 1.176427 1.206619 1.232557 1.256837 1.278625 1.315477 1.319623 1.357683 1.395292 1.444351 1.473468 1.584624 1.705106 5.099764 5.144802 5.168685 7.397200 22.263083 22.278287 22.482862 22.517960 22.539672 22.558173 22.576453 22.599941 22.640071 22.648192 22.665968 22.687838 22.758922 22.766535 31.355210 31.469908 41.419166 41.450414 41.552974 191.636250 121.097744 29.119132 29.119472 29.117095 22.047443 22.048418 15.956362 15.953509 15.954394 15.956787 15.954588 15.954464 15.956159 15.954569 15.955788 15.955039 15.955439 15.954912 15.954903 15.955998 18.405187 17.466976 17.472358 17.477247 2.278412 2.633259 2.350963 2.866493 1.530817 1.523928 2.054425 1.675777 1.672544 1.624590 1.626830 1.914536 2.121659 1.792246 1.465418 1.484205 1.655578 1.592638 1.459887 1.260544 1.438899 1.463668 1.589937 1.370500 1.540333 1.503963 1.452956 1.619772 1.222260 1.292026 1.169670 1.863614 1.893887 1.850779 1.218528 1.162740 1.324719 1.432542 1.431846 1.359491 1.421146 1.862794 2.123569 1.603232 1.413499 1.704463 1.205097 1.725349 1.914010 2.227253 2.330566 2.161128 2.772955 1.765130 2.048657 1.397415 1.402196 2.621942 1.940440 2.630512 2.806756 1.743189 1.769732 1.125903 1.356753 1.699215 1.218534 2.066410 1.369274 1.300503 1.252653 1.135596 1.329944 1.239469 1.359917 1.371771 1.275072 1.206477 1.353297 1.703113 1.243328 1.132750 1.164734 1.257573 1.411176 1.464613 1.309390 1.145046 1.740189 1.372653 1.548441 1.302553 1.432351 1.428678 1.579474 1.598585 1.711859 1.807009 1.805374 1.401464 1.651493 1.721758 1.780600 1.796643 1.948226 1.549054 1.707910 1.858244 1.634863 1.950499 2.059447 1.911183 1.964820 2.158243 2.055664 2.047274 1.746276 1.762360 2.350405 2.357208 2.120322 1.694344 1.652363 1.872646 2.128643 2.335705 2.496689 2.322861 2.414395 2.075379 2.476745 2.225528 2.167673 3.047588 3.236197 3.198160 2.481271 2.173892 2.206031 2.043522 2.021631 2.584775 2.500975 2.489819 2.656570 2.265440 2.522531 2.556662 2.490188 2.679883 2.654403 2.691222 2.668910 3.030720 2.800949 2.909324 2.959105 2.932210 2.858623 2.948694 2.863730 3.052809 2.889927 2.893286 3.060073 2.983093 2.952914 2.929534 2.924744 3.115720 2.656316 2.746706 2.965105 2.721012 2.644668 2.606615 2.794426 2.838116 2.666943 3.023227 3.129296 3.415270 3.080402 4.753041 3.031204 2.972344 4.609794 5.223362 13.894047 13.802843 13.872825 29.737615 57.411299 57.408341 57.409017 57.411840 57.406120 57.407935 57.401344 57.402153 57.384473 57.388809 57.396512 57.396042 57.380685 57.383419 80.090195 80.053191 105.857199 105.852985 105.843429 495.371081 1.268445936966D+03 PT4853.500S 2018-03-26T00:39:20.000+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 32 33 34 S O O O N N 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 1.142565 -0.594663 -0.498066 -0.247497 -0.512217 -0.473419 -0.133967 -0.141081 -0.250506 0.485326 0.249538 -0.406758 -0.378494 0.309781 -0.816739 -0.297882 -0.387060 -0.240137 -0.222833 -0.227993 0.300456 0.279106 0.251210 0.248705 0.231754 0.233987 0.244794 0.307352 0.320430 0.256015 0.263041 0.234240 0.236285 0.234725 0.00000 -14.07220 -10.02196 -9.95477 -9.93763 -9.93562 -9.92969 -9.92691 -9.92517 -9.92448 -9.92248 -9.92234 -9.92127 -9.92088 -9.92085 -9.90407 -7.85947 -5.87991 -5.87780 -5.87534 -0.97943 -0.95199 -0.93156 -0.86664 -0.80217 -0.79368 -0.74362 -0.72699 -0.69985 -0.69530 -0.69033 -0.65697 -0.60542 -0.58486 -0.56889 -0.56278 -0.54494 -0.53345 -0.50571 -0.50275 -0.47865 -0.45104 -0.43718 -0.43590 -0.42015 -0.41449 -0.39997 -0.39652 -0.39410 -0.38888 -0.38568 -0.38539 -0.37515 -0.37454 -0.35219 -0.33962 -0.33297 -0.32976 -0.32850 -0.31692 -0.31635 -0.30334 -0.26164 -0.24693 -0.24465 -0.24398 -0.24274 -0.23857 -0.23566 -0.23063 -0.22010 -0.21028 -0.12663 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0.94070 0.05098 0.18895 0.16003 1.17441 0.81401 0.75677 0.56411 0.91561 0.75312 0.93228 0.06918 0.21370 0.14804 1.17441 0.81414 0.75570 0.52220 0.90350 0.77470 0.92781 0.04801 0.22875 0.08348 1.17441 0.81415 0.75586 0.52603 0.90521 0.76802 0.93356 0.02422 0.21183 0.10922 1.17445 0.81415 0.75977 0.52687 0.92552 0.75748 0.91022 0.15531 0.22418 -0.02596 0.50531 0.19655 0.50689 0.20511 0.51437 0.24313 0.51463 0.24362 0.50966 0.26149 0.50917 0.25991 0.50572 0.25268 0.48968 0.18641 0.48443 0.16186 0.51179 0.21952 0.50980 0.21492 0.51535 0.25284 0.51500 0.24982 0.51520 0.25044 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 S O O O N N 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 0.918746 -0.580162 -0.506381 -0.270169 -0.245007 -0.508064 -0.083179 -0.193309 -0.248854 0.454063 0.208327 -0.375021 -0.370559 0.227977 -0.800541 -0.304146 -0.341235 -0.232706 -0.222492 -0.221980 0.298140 0.287994 0.242507 0.241751 0.228844 0.230924 0.241597 0.323911 0.353703 0.268698 0.275279 0.231809 0.235178 0.234355 0.00000 -7.65788854e-01 -1.79740500e+00 -6.16463601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9464 -4.5685 -1.5669 5.2072 -90.9924 -134.9113 -114.4078 -15.0694 4.9167 -1.5432 22.4447 -21.4741 -0.9707 -15.0694 4.9167 -1.5432 -57.6982 -55.0935 59.4632 -17.3421 -83.6449 27.6643 -29.6762 -18.5313 19.2690 8.6101 -7043.4688 -1522.9698 -1061.2694 89.5069 18.0942 2.6945 206.0841 129.5979 219.1948 -1520.3911 -1357.2436 -455.7506 65.2646 90.2853 -6.0105 0 -1273.758026 4.841E-9 1.715E-5 16.6871203,-15.9654572,-0.7216631,-11.2037024,3.6554513,-1.1473432 C01 [X(C14H14N2O3S1)] -0.7657889 -1.797405 -0.6164636 @ 0.000042890 0.000058039 -0.000042730 -0.000008096 -0.000018278 0.000079170 -0.000007931 -0.000034898 -0.000027343 0.000011215 -0.000017422 0.000020655 0.000014968 0.000002952 0.000018950 -0.000025452 0.000006120 -0.000041108 -0.000034770 -0.000000837 -0.000004385 0.000037384 -0.000002240 0.000013527 0.000014013 -0.000004814 0.000001627 -0.000001024 -0.000000388 -0.000007665 -0.000018729 0.000033228 -0.000026040 -0.000022477 -0.000007926 -0.000018323 0.000000832 0.000016935 0.000009756 0.000004828 -0.000015562 -0.000015337 0.000016489 -0.000010959 -0.000005551 -0.000020413 -0.000004923 0.000014742 -0.000009460 -0.000003487 0.000008024 0.000005268 0.000012361 0.000006473 0.000006292 0.000005305 -0.000006367 0.000004490 -0.000007673 0.000004346 -0.000006742 -0.000001377 -0.000004120 -0.000001620 0.000002254 -0.000001017 -0.000000780 -0.000002668 0.000000456 -0.000003384 -0.000000621 -0.000005308 -0.000012181 -0.000002579 -0.000008614 0.000001857 0.000007228 -0.000007339 -0.000005284 0.000007355 0.000006764 0.000013718 -0.000014549 0.000011681 -0.000009925 -0.000002152 0.000021217 0.000004165 0.000000654 -0.000001419 0.000001663 -0.000001558 0.000001949 0.000000976 0.000002179 0.000002462 0.000004321 -0.000001164 0.000001125 0.000002898 0.000001462 -0.000000256 276.22639999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,6,5,4;15,12,13,8,9,10,7,2,3,1/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34S3O1O1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000277888 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,11,6,5,4;15,12,13,8,9,10,7,2,3,1/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34S3O1O1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27917.inp" -scrdir="/scratch/" chk=000277888-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277888 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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| 0.000116 0.000040 0.081166 0.029671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.5348442586 236 548 236 76 76 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 34 34 34 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 0 276.22639999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,6,5,4;15,12,13,8,9,10,7,2,3,1/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34S3O1O1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644556 0.000000 1.632201 2.819973 0.000000 2.951804 4.395161 3.224810 0.000000 2.138751 2.779580 3.244038 2.304136 0.000000 2.908281 2.831848 3.948610 3.543870 1.362553 0.000000 1.879368 2.848033 2.883840 3.396085 3.231056 4.272985 0.000000 2.830083 4.133888 3.270188 3.207886 3.949882 5.187766 1.403982 0.000000 2.822969 3.055333 4.034013 4.623003 4.000694 4.807310 1.403784 2.476198 0.000000 4.676329 5.399940 5.445840 5.404719 5.710719 6.804405 2.797539 2.469715 2.467574 0.000000 2.954002 4.033085 3.572098 1.269823 1.414791 2.460234 3.780243 4.011553 4.801924 6.011514 0.000000 4.138837 5.246473 4.621731 4.377966 5.164864 6.397032 2.406111 1.411710 2.835170 1.421138 5.200974 0.000000 4.135906 4.459513 5.185465 5.487716 5.204174 6.097345 2.408464 2.838519 1.412558 1.419892 5.825304 2.444702 0.000000 4.392968 5.272544 4.931186 2.424713 2.530969 3.013255 5.242377 5.416515 6.176704 7.312058 1.504965 6.511868 7.149021 0.000000 6.194163 6.866379 6.916536 6.726230 7.147314 8.243111 4.315232 3.857947 3.857089 1.517848 7.375808 2.553353 2.552874 8.596802 0.000000 5.146925 5.656657 5.923243 3.707945 3.040572 2.992214 6.035182 6.421990 6.740238 8.071754 2.588525 7.461215 7.733408 1.420084 9.329213 0.000000 5.344634 6.431056 5.547442 2.826500 3.771126 4.342050 6.104605 5.989510 7.182132 8.006362 2.483253 7.029750 8.057842 1.421971 9.218695 2.454256 0.000000 6.535703 7.035867 7.212895 4.857695 4.445935 4.297923 7.410700 7.710790 8.118412 9.340773 3.864359 8.702013 9.060472 2.452456 10.536617 1.411945 2.824664 0.000000 6.689667 7.667459 6.903898 4.226354 4.971928 5.321226 7.467902 7.357293 8.489298 9.288405 3.795234 8.339525 9.341145 2.455756 10.444294 2.831542 1.409010 2.448333 0.000000 7.203127 7.932357 7.638829 5.070092 5.246962 5.306341 8.041351 8.123416 8.905285 9.896006 4.338132 9.098246 9.793836 2.836291 11.054021 2.451836 2.446867 1.414251 1.415409 0.000000 2.941054 4.482609 2.938474 2.610842 3.903680 5.190364 2.174556 1.093454 3.457468 3.469668 3.647879 2.196519 3.931660 4.998154 4.748105 6.168030 5.360657 7.391965 6.735999 7.641362 0.000000 2.924127 2.538974 4.279476 5.134027 4.006638 4.514358 2.172540 3.456608 1.094483 3.469483 5.066106 3.929151 2.199209 6.376559 4.750328 6.758308 7.518379 8.143522 8.783434 9.061787 4.343229 0.000000 4.997695 6.233998 5.256283 4.756528 5.925526 7.219337 3.401909 2.168046 3.931157 2.180878 5.736319 1.095988 3.438782 6.954396 2.756776 7.996619 7.272924 9.156456 8.537641 9.404355 2.524920 5.025086 0.000000 4.992592 5.026978 6.118299 6.489267 5.988059 6.744045 3.404479 3.934605 2.170050 2.180312 6.721039 3.439358 1.096109 7.992703 2.757390 8.447276 8.973367 9.758791 10.219613 10.577423 5.027736 2.529763 4.346499 0.000000 6.680791 7.126056 7.460623 7.567732 7.742411 8.734832 4.837081 4.623073 4.104007 2.180605 8.129460 3.435432 2.708325 9.383062 1.103687 10.037327 10.100311 11.277426 11.338081 11.884093 5.587880 4.825310 3.763501 2.494709 0.000000 6.681571 7.504979 7.173865 7.038463 7.741609 8.907628 4.836156 4.115930 4.610477 2.180375 7.836769 2.726231 3.420307 9.067582 1.103907 9.919794 9.552883 11.107390 10.786846 11.511280 4.843238 5.570061 2.529352 3.739437 1.787631 0.000000 6.664283 7.356798 7.507202 6.857000 7.308918 8.412199 4.809871 4.334981 4.359341 2.173153 7.453335 3.062669 3.096514 8.541532 1.107333 9.195564 9.138717 10.322212 10.278334 10.827913 5.173635 5.219815 3.158169 3.220025 1.781139 1.780074 0.000000 3.282359 3.188884 3.942555 3.893787 2.064040 1.030829 4.908958 5.769053 5.556730 7.571878 2.856792 7.065307 6.896184 3.237681 9.045307 3.260945 4.400075 4.417761 5.306874 5.317030 5.633562 5.253183 7.847850 7.576542 9.546246 9.649843 9.275233 0.000000 3.059658 2.458102 4.315214 4.297631 1.996165 1.025753 4.273199 5.386083 4.511820 6.700802 3.304384 6.502204 5.809088 3.935018 8.111892 3.755815 5.305371 5.024971 6.262938 6.149215 5.581717 4.009665 7.420547 6.317578 8.484936 8.860922 8.299512 1.734790 0.000000 4.874391 5.096925 5.878988 4.057222 2.752475 2.406445 5.766794 6.368860 6.280284 7.827860 2.833221 7.388863 7.313679 2.182261 9.098591 1.093099 3.446334 2.175754 3.924626 3.441453 6.286204 6.150087 8.048062 7.928495 9.709613 9.784442 8.981487 2.861958 2.953063 0.000000 5.207667 6.496191 5.161225 2.466722 4.021548 4.808688 5.862411 5.540180 7.063281 7.676539 2.631598 6.565588 7.878052 2.167553 8.866494 3.436149 1.094585 3.918886 2.187904 3.447626 4.766868 7.522103 6.693119 8.862248 9.793936 9.085108 8.849007 4.845394 5.773870 4.337737 0.000000 7.246456 7.548911 8.037667 5.824843 5.120099 4.759049 8.125350 8.534694 8.700789 10.020458 4.756406 9.493636 9.641062 3.443213 11.191909 2.173432 3.919997 1.095408 3.441521 2.179279 8.303099 8.623751 10.001437 10.253155 11.877543 11.830763 10.936059 4.891920 5.333576 2.501142 5.014122 0.000000 7.489776 8.569345 7.536823 4.872744 5.915768 6.331989 8.218241 7.962566 9.309180 9.936701 4.655729 8.899826 10.107820 3.446763 11.041271 3.926821 2.172593 3.441954 1.095282 2.181317 7.245295 9.675289 8.980166 11.024162 11.983480 11.295844 10.867577 6.263246 7.295880 5.019907 2.522906 4.348190 0.000000 8.293200 8.988080 8.706428 6.138429 6.324155 6.310472 9.129151 9.190831 9.975786 10.928834 5.433582 10.134391 10.842188 3.932017 12.049284 3.443706 3.439713 2.180272 2.181762 1.095730 8.695923 10.121202 10.404899 11.608069 12.888690 12.501247 11.776948 6.279514 7.122599 4.345162 4.356474 2.510994 2.514456 0.000000 C14H14N2O3S 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 0 276.22639999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,6,5,4;15,12,13,8,9,10,7,2,3,1/E:(2,3)(4,5);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34S3O1O1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s4s5;s8s10;s9s10;s11;s10;s14;s14;s16;s17;s18s19;s8;s9;s12;s13;s15;s15;s15;s6;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5551422 0.1569498 0.1412960 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= 11628 NPrTT= 59114 LenC2= 9841 LenP2D= 30741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1273.04307874100 -1272.16420554634 0.878873194655 -1272.65195754457 -0.487751998221 -1269.91508175647 2.736875788095 -1273.61352088657 -3.698439130101 -1273.67981549665 -0.066294610079 -1273.72758027836 -0.047764781712 -1273.75290854406 -0.025328265703 -1273.75749036007 -0.004581816006 -1273.75778114275 -0.000290782675 -1273.75790681432 -0.000125671576 -1273.75791015134 -0.000003337017 -1273.75793250881 -0.000022357470 -1273.75793097507 0.000001533739 -1273.75793265697 -0.000001681898 -1273.75793291500 -0.000000258036 -1273.75793319385 -0.000000278849 -1273.75793325159 -0.000000057741 -1273.75793325516 -0.000000003563 -1273.75793325560 -0.000000000446 -1273.75793325569 -0.000000000090 -1273.75793325569 0.000000000004 -1273.75793326 22 1.268446442049e+03 -6.205784214066e+03 2.055044994503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728725. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 9.42D+02 2.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.39D+02 4.06D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D+00 1.56D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.42D-03 3.13D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.52D-07 3.71D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.24D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.18D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.774 -0.184 181.484 4.995 -26.130 170.114 566.364 21.775 384.552 68.247 -103.190 477.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.200S 2018-03-26T00:50:04.000+02:00 -88.26705 -18.76158 -18.75983 -18.75647 -14.07688 -14.07219 -10.02195 -9.95477 -9.93762 -9.93562 -9.92969 -9.92691 -9.92516 -9.92447 -9.92247 -9.92233 -9.92126 -9.92088 -9.92084 -9.90407 -7.85947 -5.87990 -5.87780 -5.87534 -0.97942 -0.95198 -0.93155 -0.86663 -0.80215 -0.79367 -0.74362 -0.72699 -0.69985 -0.69530 -0.69032 -0.65697 -0.60543 -0.58486 -0.56890 -0.56277 -0.54493 -0.53344 -0.50571 -0.50274 -0.47864 -0.45104 -0.43718 -0.43591 -0.42015 -0.41449 -0.39997 -0.39652 -0.39411 -0.38887 -0.38568 -0.38539 -0.37514 -0.37454 -0.35219 -0.33962 -0.33297 -0.32976 -0.32849 -0.31692 -0.31635 -0.30334 -0.26163 -0.24693 -0.24465 -0.24398 -0.24274 -0.23856 -0.23566 -0.23062 -0.22009 -0.21027 -0.12662 -0.08682 -0.06895 -0.05441 -0.05171 -0.02385 -0.00657 0.00518 0.02515 0.05106 0.08308 0.08755 0.09164 0.09431 0.10306 0.11043 0.11621 0.12180 0.12880 0.12934 0.14332 0.14793 0.15211 0.15471 0.15604 0.17187 0.17265 0.18791 0.19584 0.19999 0.20470 0.21647 0.23507 0.23840 0.24994 0.25253 0.26256 0.26388 0.26851 0.27985 0.28137 0.29598 0.30751 0.31637 0.32565 0.32664 0.33521 0.33870 0.34221 0.34880 0.35124 0.35442 0.36217 0.36991 0.37559 0.38028 0.38254 0.38530 0.39595 0.39775 0.40120 0.40609 0.40877 0.41285 0.41393 0.41816 0.42680 0.43645 0.45982 0.46306 0.47565 0.48910 0.49399 0.50973 0.51770 0.52730 0.53073 0.54206 0.58015 0.58812 0.60280 0.60788 0.60883 0.60948 0.62829 0.63176 0.63878 0.65076 0.65448 0.68334 0.70021 0.70384 0.72363 0.73322 0.74259 0.75733 0.76489 0.79871 0.81739 0.83823 0.84138 0.87891 0.88707 0.89465 0.89867 0.90435 0.92274 0.93157 0.94861 0.95489 0.96754 0.98110 0.99342 0.99863 1.01499 1.03174 1.04333 1.04852 1.07388 1.08422 1.10298 1.11491 1.16756 1.17643 1.20663 1.23259 1.25683 1.27863 1.31550 1.31964 1.35770 1.39528 1.44437 1.47346 1.58463 1.70509 5.09977 5.14481 5.16869 7.39720 22.26309 22.27829 22.48287 22.51796 22.53968 22.55818 22.57646 22.59994 22.64007 22.64820 22.66598 22.68784 22.75893 22.76654 31.35521 31.46992 41.41918 41.45043 41.55298 191.63625 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 S O O O N N 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 0.918601 -0.580163 -0.506354 -0.270221 -0.245048 -0.508065 -0.082851 -0.193473 -0.248944 0.454023 0.208474 -0.374984 -0.370475 0.228046 -0.800506 -0.304074 -0.341361 -0.232691 -0.222498 -0.221979 0.298130 0.287971 0.242471 0.241750 0.228831 0.230911 0.241587 0.323904 0.353700 0.268674 0.275294 0.231806 0.235172 0.234343 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 19 20 S O O O N N C C C C C C C C C C C C C C 0.918601 -0.580163 -0.506354 -0.270221 -0.245048 0.169539 -0.082851 0.104656 0.039027 0.454023 0.208474 -0.132512 -0.128725 0.228046 -0.099176 -0.035401 -0.066068 -0.000884 0.012674 0.012364 0.00000 -6.72931547e-01 -1.06178297e+00 -1.61787962e+00 3.18773678e+02 -1.84265033e-01 1.81483930e+02 4.99453063e+00 -2.61302696e+01 1.70113692e+02 -44.8609 -16.1234 -5.0287 -0.5965 -0.0017 -0.0012 -0.0007 15.7950 26.6129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.7548 15.5518 26.5683 30.9087 57.2005 64.6855 88.4331 111.3990 124.4131 144.9352 174.4547 195.4867 214.0606 228.7137 241.3311 277.9924 298.9353 302.9055 365.6390 377.2244 388.0560 402.5780 405.0374 420.2223 443.6468 458.2277 508.2238 568.9349 586.8361 612.5594 620.0305 623.7496 674.4596 696.9101 705.8320 711.0925 731.9244 774.0986 792.6930 798.2655 823.6153 843.7838 859.6281 914.9252 948.2503 958.1630 980.4575 987.3091 989.3032 990.4060 992.1670 998.6486 1006.7884 1033.6007 1047.9020 1048.7229 1087.4146 1118.3164 1174.7258 1184.7396 1188.6312 1208.1229 1216.5285 1244.7185 1296.9311 1316.8045 1355.8923 1379.4717 1384.9273 1389.7326 1398.8928 1433.8907 1470.3663 1471.1709 1473.2615 1474.8149 1530.3510 1587.7773 1592.2238 1593.3000 1605.5401 1670.1122 2979.6124 3061.8521 3091.1025 3130.7320 3135.2762 3138.3216 3143.2341 3157.1454 3164.6594 3169.2527 3176.7169 3178.3376 3384.0385 3545.4213 1.0141 5.2883 4.2344 4.0121 6.2754 5.4320 6.1896 5.0158 8.0067 7.3265 5.6550 7.1081 4.2464 5.7243 5.0681 5.1531 4.2186 4.8695 2.7987 4.0804 5.3365 2.8343 2.8578 2.6254 3.1264 4.5224 3.2438 5.3718 6.1827 6.5317 6.8979 6.7509 5.0872 1.5791 3.2134 1.6978 5.8305 4.8585 2.1539 13.0330 1.3791 1.2502 1.2458 16.7986 1.4236 1.3261 1.3824 1.4593 2.6987 2.0191 5.0402 5.7449 1.3362 2.0488 1.8874 1.9657 1.6054 1.2921 1.0563 1.1388 1.1742 3.7100 3.0759 1.2792 1.2639 1.3418 6.2336 6.2120 9.2508 2.9757 1.2236 2.2804 1.1301 2.1745 1.0624 2.1962 11.0544 6.3156 6.6355 6.1654 6.0133 1.0796 1.0389 1.0948 1.1000 1.0855 1.0894 1.0904 1.0894 1.0941 1.0956 1.0961 1.0984 1.0954 1.0459 1.0983 0.0012 0.0008 0.0018 0.0023 0.0121 0.0134 0.0285 0.0367 0.0730 0.0907 0.1014 0.1600 0.1146 0.1764 0.1739 0.2346 0.2221 0.2632 0.2205 0.3421 0.4735 0.2706 0.2762 0.2731 0.3625 0.5595 0.4936 1.0245 1.2545 1.4440 1.5624 1.5475 1.3634 0.4519 0.9432 0.5058 1.8403 1.7153 0.7974 4.8932 0.5512 0.5244 0.5424 8.2851 0.7542 0.7173 0.7829 0.8381 1.5562 1.1669 2.9233 3.3757 0.7980 1.2896 1.2211 1.2738 1.1185 0.9521 0.8588 0.9417 0.9775 3.1904 2.6820 1.1677 1.2526 1.3709 6.7521 6.9648 10.4540 3.3861 1.4108 2.7624 1.4396 2.7729 1.3587 2.8145 15.2535 9.3808 9.9113 9.2216 9.1329 1.7743 5.4344 6.0472 6.1927 6.2686 6.3095 6.3274 6.3417 6.4253 6.4646 6.4866 6.5307 6.5199 7.0568 8.1338 0.4413 0.6042 1.4411 0.3629 0.3553 3.6717 2.0244 0.1820 5.6305 9.6522 12.0063 1.2672 15.8687 35.6942 26.4521 9.7686 15.3514 6.6017 18.9688 12.2074 3.2393 0.2231 0.3768 12.7099 74.7064 33.5800 86.7898 2.2691 31.2749 4.7438 5.5133 40.5030 28.9071 162.5068 2.2126 366.2359 17.2245 17.7532 22.5067 99.9937 42.0837 4.9526 1.3880 53.0598 3.4755 0.9844 1.3348 0.2635 0.3903 2.1820 5.6307 90.1418 0.3978 7.2091 29.1414 10.8665 7.0758 9.1111 0.8353 39.3181 44.5332 70.1312 5.7173 13.6563 3.9572 8.9305 394.4843 1.1743 7.4181 10.0980 15.2434 19.6641 16.9402 28.8486 13.5888 1.6703 69.5734 4.6069 5.9112 4.2265 7.2886 47.8887 27.8750 21.3483 15.0349 0.0501 14.7362 11.0551 13.8466 20.9485 8.7253 16.8466 11.4811 6.0213 41.5933 31.6309 16 8 8 8 7 7 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.25 0.11 0.50 -0.38 -0.41 -0.06 0.16 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