Gaussian 09 GINC-KIMIK2034 CBGUSER 000037108 EM64L-G09RevD.01 4-May-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 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6209.inp" -scrdir="/scratch/" chk=000037108.chk nprocshared=4 mem=7GB #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 000037108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 15.9949146 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 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 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 6 9 8 9 17 18 5 6 8 7 13 10 11 14 12 12 11 19 20 21 15 22 16 23 16 24 25 26 27 28 29 30 31 1.3726 1.3829 1.2225 1.3658 1.4568 1.4567 1.4334 1.4014 1.4888 1.423 1.4204 1.3916 1.4001 1.4053 1.476 1.3392 1.3885 1.0869 1.0887 1.0846 1.3985 1.0844 1.3904 1.0889 1.3848 1.0862 1.0856 1.0952 1.0959 1.096 1.0957 1.096 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 17 5 5 6 4 4 7 1 1 4 5 5 11 2 2 4 1 1 3 6 6 11 7 7 10 8 8 9 5 5 15 7 7 16 13 13 16 14 14 15 3 3 3 26 26 27 3 3 3 29 29 30 1 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 18 18 6 8 8 7 13 13 4 10 10 11 14 14 4 12 12 3 12 12 11 19 19 10 20 20 9 21 21 15 22 22 16 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.3966 121.3788 121.421 116.2532 120.2236 123.5916 116.1848 117.7914 126.0962 116.1124 124.255 115.0335 120.7115 120.4046 120.8124 118.783 124.2328 118.8245 116.9426 114.8789 122.4771 122.644 119.9518 120.5502 119.4979 120.9171 120.6935 118.3894 120.7438 116.4218 122.8319 122.4118 121.8169 115.7712 121.1588 120.5423 118.2989 120.0731 119.8584 120.0685 119.4314 120.2319 120.3367 110.4423 111.6721 111.2635 107.4489 109.005 106.8524 111.104 111.4748 110.3377 106.6938 108.3447 108.7537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 7 7 1 1 4 4 5 5 14 14 5 5 11 11 2 2 4 4 1 1 3 3 6 6 19 19 5 5 22 22 7 7 23 23 13 13 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 6 6 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 4 10 3 12 1 12 1 12 26 27 28 26 27 28 29 30 31 29 30 31 7 13 7 13 1 10 1 10 2 12 2 12 11 14 11 14 15 22 15 22 11 19 11 19 10 20 10 20 16 23 16 23 9 21 9 21 8 21 8 21 7 20 7 20 16 24 16 24 15 25 15 25 14 25 14 25 0.0213 -179.9676 179.9597 -0.0425 -150.0139 29.9883 18.4322 -161.5656 -78.6658 161.8312 42.5307 112.3208 -7.1822 -126.4827 156.6716 37.8089 -83.14 -34.3199 -153.1827 85.8684 -0.0496 179.9405 179.9274 -0.0826 -179.9778 0.0104 0.0436 -179.9681 -0.1571 179.9367 179.8207 -0.0855 0.0455 -179.969 -179.9455 0.0399 179.9852 -0.0328 -0.0246 179.9575 -179.9764 -0.0087 0.0343 -179.9979 -0.0022 179.9838 -179.9879 -0.0019 -0.022 179.9916 179.9637 -0.0227 -179.8418 -0.4033 0.0697 179.5082 -0.0052 -179.4068 179.9925 0.5909 -0.0386 179.9751 179.9933 0.007 -0.0098 -179.9954 -179.9928 0.0215 -0.0139 -179.9965 179.9728 -0.0098 0.0294 -179.988 -179.9849 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 8091 LenP2D= 26929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00516 0.01001 0.01162 0.01541 0.01602 0.01759 0.01807 0.01862 0.01922 0.01978 0.02012 0.02051 0.02067 0.02116 0.02159 0.02177 0.02191 0.02211 0.02220 0.02255 0.02275 0.02523 0.04491 0.07295 0.07445 0.07500 0.07688 0.14670 0.15798 0.15949 0.15957 0.16000 0.16000 0.16002 0.16005 0.16017 0.16020 0.16156 0.16191 0.16810 0.22026 0.22407 0.22758 0.23451 0.23650 0.24708 0.24743 0.25015 0.25092 0.25546 0.27783 0.29988 0.32824 0.33544 0.34089 0.34148 0.34218 0.34319 0.34443 0.34932 0.34954 0.34992 0.35190 0.35274 0.35346 0.35554 0.35676 0.36242 0.37790 0.38378 0.39849 0.40449 0.41617 0.42890 0.45105 0.45390 0.45860 0.46219 0.47152 0.47325 0.48895 0.49417 0.54029 0.55570 0.58638 0.87801 RFO step: Lambda=-2.32114697D-08. 1 2 0.00038018 0.00000022 0.00000022 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67493 2.63990 2.42680 2.60308 2.77866 2.78231 2.74948 2.66052 2.84120 2.74399 2.71385 2.69008 2.71351 2.70625 2.74594 2.62526 2.62412 2.06637 2.07114 2.06093 2.64455 2.06442 2.63866 2.07246 2.69798 2.07078 2.07034 2.09152 2.08066 2.09277 2.09142 2.07481 2.09238 2.08350 2.06677 2.15138 2.06464 2.04740 2.17042 2.06536 2.08177 2.14192 2.05949 2.14585 1.97459 2.16275 2.09159 2.09191 2.09968 2.15663 2.10879 2.01777 1.96813 2.10649 2.20856 2.07317 2.07458 2.13544 2.10968 2.07618 2.09733 2.14740 2.02927 2.10652 2.10669 2.05515 2.12134 2.10807 2.07128 2.10384 2.11360 2.08375 2.08583 2.08661 2.10149 2.09509 1.94222 1.89940 1.94617 1.89139 1.89064 1.89265 1.92783 1.91705 1.93146 1.89592 1.89523 1.89560 -0.00044 3.14074 -3.13663 0.00302 3.14143 0.00192 -0.03112 3.11255 -1.02856 -3.11157 1.08461 2.14243 0.05942 -2.02759 2.12835 0.03740 -2.05545 -1.04416 -3.13512 1.05522 -0.00011 3.14147 -3.14101 0.00057 3.14092 -0.00021 -0.00132 3.14073 0.00145 3.14147 -3.13945 0.00058 0.00017 -3.14114 -3.14141 0.00047 3.14127 -0.00068 -0.00033 3.14090 -3.14070 0.00013 0.00048 3.14130 0.00010 -3.14104 3.14140 0.00026 -0.00035 3.14085 3.14153 -0.00045 -3.14115 0.00200 0.00197 -3.13807 -0.00385 3.13612 3.13552 -0.00770 -0.00041 3.14073 -3.14120 -0.00007 0.00007 3.14153 -3.14114 0.00032 0.00008 -3.14150 -3.14111 0.00050 0.00006 -3.14155 -3.14140 0.00018 0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 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0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00006 -0.00003 0.00004 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00006 0.00003 -0.00002 -0.00027 -0.00031 0.00024 0.00022 0.00022 0.00051 0.00050 0.00049 -0.00093 -0.00096 -0.00094 -0.00122 -0.00125 -0.00123 0.00001 0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00006 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00008 0.00011 -0.00011 -0.00013 -0.00006 -0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00000 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00010 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00003 0.00005 -0.00007 0.00023 -0.00017 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00002 -0.00008 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00008 0.00012 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00003 0.00002 0.00003 -0.00006 -0.00002 0.00006 -0.00008 -0.00004 0.00010 -0.00005 0.00002 0.00013 0.00014 0.00007 -0.00006 -0.00002 0.00012 -0.00042 -0.00028 -0.00049 -0.00054 -0.00051 -0.00011 -0.00017 -0.00013 -0.00097 -0.00108 -0.00102 -0.00137 -0.00148 -0.00142 0.00002 0.00002 0.00007 0.00008 0.00000 -0.00002 -0.00006 -0.00008 -0.00012 -0.00013 -0.00006 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00012 -0.00001 0.00013 0.00000 -0.00007 0.00007 -0.00022 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 2.67495 2.63981 2.42677 2.60307 2.77865 2.78225 2.74946 2.66051 2.84122 2.74400 2.71385 2.69005 2.71351 2.70626 2.74596 2.62528 2.62414 2.06637 2.07113 2.06093 2.64456 2.06442 2.63866 2.07246 2.69798 2.07078 2.07034 2.09153 2.08065 2.09279 2.09146 2.07477 2.09242 2.08355 2.06670 2.15161 2.06447 2.04740 2.17042 2.06537 2.08177 2.14192 2.05950 2.14580 1.97460 2.16278 2.09159 2.09190 2.09969 2.15662 2.10879 2.01777 1.96819 2.10651 2.20848 2.07315 2.07463 2.13541 2.10969 2.07619 2.09730 2.14737 2.02918 2.10663 2.10669 2.05518 2.12132 2.10807 2.07128 2.10384 2.11360 2.08374 2.08585 2.08661 2.10148 2.09509 1.94229 1.89937 1.94619 1.89142 1.89058 1.89264 1.92789 1.91696 1.93142 1.89602 1.89518 1.89562 -0.00031 3.14088 -3.13657 0.00296 3.14141 0.00204 -0.03154 3.11227 -1.02904 -3.11211 1.08410 2.14232 0.05925 -2.02772 2.12739 0.03632 -2.05647 -1.04553 -3.13659 1.05380 -0.00010 3.14149 -3.14094 0.00065 3.14092 -0.00023 -0.00138 3.14066 0.00133 3.14135 -3.13950 0.00051 0.00017 -3.14114 -3.14141 0.00046 3.14128 -0.00068 -0.00032 3.14090 -3.14071 0.00014 0.00048 3.14133 0.00008 -3.14107 3.14139 0.00025 -0.00034 3.14085 3.14153 -0.00046 -3.14102 0.00199 0.00210 -3.13807 -0.00392 3.13619 3.13530 -0.00778 -0.00039 3.14075 -3.14122 -0.00008 0.00007 3.14155 -3.14115 0.00033 0.00007 -3.14150 -3.14111 0.00050 0.00006 -3.14155 -3.14141 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.002699 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.137678e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 6 9 8 9 17 18 5 6 8 7 13 10 11 14 12 12 11 19 20 21 15 22 16 23 16 24 25 26 27 28 29 30 31 1.4155 1.397 1.2842 1.3775 1.4704 1.4723 1.455 1.4079 1.5035 1.4521 1.4361 1.4235 1.4359 1.4321 1.4531 1.3892 1.3886 1.0935 1.096 1.0906 1.3994 1.0924 1.3963 1.0967 1.4277 1.0958 1.0956 1.1068 1.101 1.1074 1.1067 1.0979 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 17 5 5 6 4 4 7 1 1 4 5 5 11 2 2 4 1 1 3 6 6 11 7 7 10 8 8 9 5 5 15 7 7 16 13 13 16 14 14 15 3 3 3 26 26 27 3 3 3 29 29 30 1 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 18 18 6 8 8 7 13 13 4 10 10 11 14 14 4 12 12 3 12 12 11 19 19 10 20 20 9 21 21 15 22 22 16 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.3758 118.4169 123.2653 118.2949 117.3076 124.3561 118.3363 119.2768 122.723 118.0002 122.9479 113.1358 123.9163 119.8396 119.8575 120.3029 123.5659 120.8247 115.6094 112.7656 120.6931 126.5412 118.784 118.8644 122.3516 120.8757 118.9563 120.168 123.0372 116.2683 120.6944 120.7045 117.7516 121.5438 120.7832 118.6754 120.5414 121.1006 119.39 119.5094 119.554 120.4064 120.0397 111.2809 108.8278 111.5074 108.3684 108.3257 108.4411 110.4565 109.8386 110.6646 108.6284 108.5889 108.6098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 6 6 8 8 5 5 8 8 5 5 6 6 4 4 13 13 4 4 7 7 1 1 4 4 5 5 14 14 5 5 11 11 2 2 4 4 1 1 3 3 6 6 19 19 5 5 22 22 7 7 23 23 13 13 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 6 6 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 4 10 3 12 1 12 1 12 26 27 28 26 27 28 29 30 31 29 30 31 7 13 7 13 1 10 1 10 2 12 2 12 11 14 11 14 15 22 15 22 11 19 11 19 10 20 10 20 16 23 16 23 9 21 9 21 8 21 8 21 7 20 7 20 16 24 16 24 15 25 15 25 14 25 14 -0.0253 179.951 -179.7159 0.1728 179.9907 0.1098 -1.7832 178.3359 -58.9321 -178.28 62.1434 122.7524 3.4045 -116.1721 121.9457 2.1428 -117.7685 -59.8262 -179.6291 60.4597 -0.0065 179.9929 -179.9668 0.0325 179.9617 -0.012 -0.0755 179.9508 0.083 179.993 -179.877 0.0331 0.0096 -179.9739 -179.9897 0.0267 179.9817 -0.0392 -0.019 179.9602 -179.9487 0.0073 0.0272 179.9833 0.0056 -179.9683 179.9891 0.0152 -0.0199 179.9574 179.9967 -0.026 -179.9745 0.1146 0.1128 -179.7981 -0.2205 179.6865 179.6518 -0.4412 -0.0233 179.9504 -179.9777 -0.0041 0.004 179.9966 -179.9744 0.0183 0.0044 -179.9946 -179.9724 0.0286 0.0037 -179.9974 -179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058573 0.000000 2.316673 4.698265 0.000000 2.452194 2.399798 4.202168 0.000000 3.743681 2.975249 5.631682 1.433363 0.000000 1.372610 3.599551 3.584993 1.401354 2.457749 0.000000 4.171730 4.385458 6.348360 2.445677 1.422968 2.802645 0.000000 2.838095 1.222538 3.722971 1.488815 2.575357 2.453905 3.843781 0.000000 1.382930 3.535496 1.365755 2.840596 4.272572 2.379085 5.055665 2.447995 0.000000 2.331770 4.811049 4.644919 2.427401 2.833900 1.391604 2.426075 3.752451 3.612612 0.000000 3.618301 5.119057 5.927607 2.800528 2.449846 2.407042 1.400103 4.286261 4.782350 1.388484 0.000000 2.386373 2.326578 2.373152 2.527117 3.873618 2.776552 4.966101 1.475957 1.339175 4.163524 5.068468 0.000000 4.990472 2.903349 6.630056 2.543819 1.420405 3.796986 2.412794 3.095281 5.269748 4.250671 3.710088 4.560603 0.000000 5.574840 5.352271 7.748996 3.745360 2.459320 4.207338 1.405287 5.031564 6.445499 3.695283 2.414506 6.268452 2.768812 0.000000 6.208595 4.237111 7.979140 3.815379 2.470389 4.924888 2.797984 4.493211 6.614076 5.079372 4.197333 5.955550 1.398501 2.396484 0.000000 6.454648 5.300028 8.470100 4.285173 2.853767 5.091591 2.435163 5.299567 7.117802 4.860023 3.697987 6.689222 2.411304 1.390405 1.384797 0.000000 3.625843 5.095581 1.456776 5.169395 6.586957 4.789540 7.455203 4.366311 2.461590 5.933793 7.165127 2.914184 7.413810 8.832914 8.796836 9.431074 0.000000 2.736383 5.964624 1.456694 5.051048 6.420437 4.098403 6.881220 4.892698 2.462026 4.815304 6.188061 3.685773 7.573954 8.277871 8.857281 9.168518 2.474169 0.000000 2.543554 5.741215 4.697737 3.414298 3.920732 2.157660 3.405277 4.611503 3.925573 1.086889 2.143683 4.752645 5.336822 4.557334 6.130208 5.809457 6.040620 4.544100 0.000000 4.464754 6.199314 6.777860 3.888935 3.441132 3.383110 2.168327 5.373668 5.719079 2.133204 1.088686 6.110454 4.580350 2.648987 4.822409 4.037139 8.055844 6.870480 2.441315 0.000000 3.383130 2.549945 2.674606 3.495198 4.746746 3.860737 5.938200 2.186169 2.131808 5.248054 6.130157 1.084564 5.218252 7.189521 6.611723 7.481661 2.686478 4.091790 5.817927 7.181739 0.000000 5.241332 2.235530 6.549057 2.846444 2.194931 4.231613 3.419461 2.836867 5.234133 4.955150 4.628765 4.291155 1.084441 3.851072 2.109640 3.362166 7.158158 7.641939 6.033486 5.566956 4.747207 0.000000 6.158206 6.393343 8.417493 4.616237 3.447872 4.832693 2.171546 5.985197 7.168316 4.034716 2.648608 7.137551 3.857512 1.088857 3.373320 2.134076 9.569929 8.799949 4.704842 2.414864 8.105001 4.939213 0.000000 7.134440 4.646331 8.765491 4.696064 3.446459 5.898282 3.884186 5.140822 7.411090 6.142162 5.283567 6.616417 2.155997 3.383907 1.086240 2.145907 9.482503 9.727625 7.201614 5.890597 7.147596 2.411035 4.269836 0.000000 7.512657 6.301498 9.551853 5.370471 3.939355 6.144142 3.417496 6.366652 8.201424 5.813763 4.565606 7.768171 3.398220 2.152147 2.148206 1.085597 10.514457 10.228056 6.706746 4.715383 8.543523 4.251014 2.453288 2.477357 0.000000 4.214906 4.976600 2.106188 5.453271 6.845101 5.274742 7.837605 4.436120 2.906365 6.511952 7.681680 2.990277 7.531020 9.188999 8.929199 9.675966 1.095167 3.153826 6.717873 8.624984 2.428939 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85945 0.94176 0.88384 1.03867 1.17371 1.27104 0.18092 0.31803 0.45506 1.13240 0.85929 0.96505 0.84992 1.31113 1.10373 1.00394 0.42056 0.23370 0.36915 1.15900 0.83124 0.80634 0.69165 0.94469 0.99311 1.18927 0.04978 0.10408 0.38226 1.17424 0.81373 0.74465 0.48297 0.92167 0.90815 0.81120 -0.08885 -0.03666 0.25075 1.17429 0.81371 0.75356 0.44711 0.91805 0.93222 0.78198 -0.14048 -0.13706 0.20474 1.17432 0.81374 0.77290 0.29041 0.75473 0.99306 0.83289 0.01206 -0.03179 0.19685 1.17426 0.81374 0.75733 0.39954 0.94115 0.93062 0.78285 -0.12924 -0.31214 0.20379 1.17446 0.81377 0.78190 0.30163 0.92169 0.88343 0.73216 0.02267 0.06921 0.16780 1.17436 0.81399 0.78103 0.15799 0.83539 0.86940 0.85279 -0.10307 0.03077 0.19128 1.17428 0.81403 0.74711 0.54333 0.94091 0.93199 0.78621 0.07111 0.15433 0.24723 1.17435 0.81394 0.75415 0.56610 0.93569 0.94523 0.74818 0.18307 0.11830 0.23843 1.17419 0.81404 0.73715 0.53006 0.91389 0.92151 0.85615 0.10330 0.14077 0.29351 1.17435 0.81396 0.75364 0.56114 0.92523 0.96369 0.73674 0.03357 0.19964 0.22420 1.17434 0.81396 0.75201 0.55156 0.92526 0.94575 0.76350 0.07601 0.20391 0.24875 1.17437 0.81405 0.75542 0.51886 0.93600 0.94091 0.75058 0.03655 0.08377 0.24529 1.17436 0.81409 0.75488 0.51744 0.94930 0.92989 0.75525 0.15305 -0.04059 0.24017 1.17422 0.81439 0.73518 0.70086 0.88435 0.88812 0.93293 0.16910 0.14719 0.20391 1.17422 0.81439 0.73527 0.69512 0.93281 0.81921 0.95299 0.19425 0.10677 0.22097 0.51600 0.22277 0.51900 0.23314 0.51064 0.22723 0.51129 0.17756 0.52041 0.23588 0.52007 0.24269 0.52116 0.24391 0.51615 0.24280 0.51423 0.24958 0.51338 0.23574 0.51534 0.25739 0.51316 0.23595 0.51631 0.24588 3.4942 -3.9064 0.3700 5.2542 -69.0478 -105.6720 -108.1852 0.9331 1.0522 1.2206 25.2539 -11.3704 -13.8835 0.9331 1.0522 1.2206 53.5513 -44.5001 -0.7615 -18.2802 5.4024 6.2471 4.3970 2.0356 0.6975 5.8485 -4385.4023 -1316.6006 -149.7108 -13.2381 22.4761 10.3795 -6.0077 -0.7485 -1.0078 -997.4496 -974.2310 -254.8065 14.2124 -6.6040 -2.9929 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177881 0.000000 2.310475 4.851463 0.000000 2.480640 2.458612 4.236594 0.000000 3.774792 3.037446 5.682767 1.454960 0.000000 1.415512 3.692873 3.627081 1.407885 2.445106 0.000000 4.221416 4.480973 6.408831 2.508328 1.452057 2.810994 0.000000 2.894551 1.284209 3.796637 1.503500 2.616566 2.500414 3.920511 0.000000 1.396977 3.656440 1.377489 2.866720 4.318118 2.428009 5.123874 2.498502 0.000000 2.369295 4.946588 4.672775 2.499030 2.871841 1.423529 2.456966 3.843871 3.668626 0.000000 3.654808 5.246346 5.961871 2.878150 2.499057 2.420404 1.435928 4.378453 4.840408 1.388625 0.000000 2.421308 2.381818 2.471073 2.502119 3.876301 2.800725 5.002962 1.453089 1.389227 4.217140 5.115502 0.000000 5.011943 2.870657 6.666383 2.537396 1.436110 3.784934 2.475659 3.079944 5.291186 4.306467 3.793136 4.519867 0.000000 5.652671 5.430076 7.834618 3.818392 2.495966 4.243069 1.432085 5.111253 6.535703 3.760290 2.487555 6.315932 2.839349 0.000000 6.229761 4.193333 8.013888 3.810370 2.464392 4.908114 2.833478 4.479092 6.636412 5.125400 4.269397 5.916151 1.399437 2.440216 0.000000 6.509754 5.323819 8.537907 4.324726 2.870229 5.103785 2.459140 5.340557 7.181679 4.915694 3.767533 6.700898 2.461884 1.396316 1.427710 0.000000 3.676468 5.140745 1.470402 5.192634 6.640548 4.870637 7.553957 4.362853 2.446902 6.041414 7.271134 2.909772 7.418657 8.952491 8.809563 9.507625 0.000000 2.726542 6.157659 1.472333 5.102441 6.474355 4.137875 6.925786 5.001469 2.508018 4.805893 6.186465 3.818618 7.629167 8.351514 8.906637 9.236147 2.526308 0.000000 2.531054 5.856405 4.656950 3.465649 3.964355 2.173703 3.463626 4.673401 3.927692 1.093477 2.179227 4.770777 5.399531 4.663603 6.198790 5.901413 6.106536 4.448884 0.000000 4.527209 6.328093 6.830929 3.974127 3.486098 3.421795 2.187912 5.474269 5.798166 2.158505 1.095998 6.174788 4.661580 2.703409 4.892498 4.095622 8.194884 6.882440 2.524650 0.000000 3.412616 2.596808 2.771254 3.483090 4.766337 3.891240 5.989425 2.168777 2.160122 5.307404 6.187963 1.090595 5.189873 7.249327 6.583681 7.506228 2.617027 4.236551 5.836276 7.254828 0.000000 5.161209 2.076663 6.482841 2.743405 2.171844 4.134789 3.457735 2.701969 5.145573 4.942308 4.665208 4.137328 1.092445 3.931722 2.179783 3.460231 7.033558 7.604859 6.013447 5.612584 4.609900 0.000000 6.227542 6.478044 8.489846 4.687993 3.481970 4.862855 2.181944 6.066314 7.251675 4.081833 2.697179 7.184858 3.935996 1.096699 3.441628 2.169972 9.694904 8.850500 4.805003 2.448033 8.164472 5.028322 0.000000 7.160375 4.579136 8.805855 4.693955 3.453370 5.889102 3.929279 5.120935 7.434951 6.197812 5.365190 6.573902 2.159717 3.428832 1.095810 2.186412 9.483529 9.788875 7.277658 5.969729 7.113664 2.508834 4.343595 0.000000 7.583107 6.317419 9.631144 5.420294 3.965723 6.172049 3.454565 6.411101 8.276545 5.887496 4.653021 7.785954 3.448629 2.167603 2.191958 1.095574 10.601799 10.309053 6.824488 4.794719 8.571241 4.361153 2.508118 2.515919 0.000000 4.052495 4.884137 2.137374 5.239726 6.645529 5.102692 7.653460 4.260704 2.762371 6.343767 7.497202 2.879966 7.300523 9.014424 8.690492 9.472997 1.106784 3.285709 6.512425 8.459953 2.387331 6.829999 9.808953 9.298665 10.556710 0.000000 4.411895 6.241289 2.102219 6.184421 7.638911 5.715181 8.469499 5.440644 3.351772 6.768876 8.063817 3.989727 8.477467 9.885894 9.861859 10.509011 1.101036 2.537353 6.682596 8.925313 3.708486 8.122813 10.575360 10.560177 11.604544 1.790330 0.000000 4.069931 4.940117 2.140683 5.281175 6.689104 5.130874 7.690475 4.311000 2.788108 6.365223 7.524641 2.927027 7.350917 9.053814 8.740736 9.518467 1.107446 3.247722 6.524232 8.483928 2.440324 6.884337 9.844654 9.351980 10.602681 1.795042 1.791687 0.000000 3.499034 6.807641 2.128760 5.831400 7.193932 4.877599 7.631027 5.689342 3.240738 5.492927 6.864939 4.473383 8.336199 9.046713 9.611953 9.939035 2.817034 1.106734 5.076210 7.521245 4.787557 8.294148 9.524760 10.486649 11.006872 3.350913 2.542086 3.750912 0.000000 2.224251 6.174081 2.114344 4.704853 5.966805 3.535089 6.217131 4.930310 2.603559 3.942143 5.330179 3.992694 7.234468 7.618134 8.430244 8.608245 3.446533 1.097940 3.446791 5.935511 4.650893 7.363914 8.023190 9.378656 9.655430 4.119825 3.611282 4.097747 1.790706 0.000000 3.477779 6.772494 2.131749 5.798690 7.159344 4.849840 7.598660 5.656355 3.220105 5.468584 6.837467 4.445425 8.299184 9.013245 9.574240 9.902824 2.825040 1.107242 5.058882 7.496379 4.760735 8.256665 9.493361 10.447776 10.970300 3.794684 2.596298 3.285932 1.797808 1.790911 0.000000 1.0246756 0.2528040 0.2033085 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 8062 LenP2D= 26790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.237798061573 -782.674578572643 0.563219488930 -783.282202768694 -0.607624196051 -783.534826619731 -0.252623851037 -783.543609523614 -0.008782903883 -783.557437649861 -0.013828126246 -783.558174980571 -0.000737330710 -783.558203704501 -0.000028723930 -783.558227491036 -0.000023786534 -783.558230285543 -0.000002794507 -783.558236227266 -0.000005941723 -783.558246816447 -0.000010589181 -783.558244375649 0.000002440798 -783.558247475276 -0.000003099627 -783.558247475784 -0.000000000508 -783.558247535741 -0.000000059957 -783.558247541777 -0.000000006036 -783.558247541943 -0.000000000166 -783.558247541956 -0.000000000013 -783.558247542002 -0.000000000046 -783.558247542 20 7.808762914914e+02 -4.301590962152e+03 1.499393122780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37473818e+00 -1.53691115e+00 1.45570095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 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 0.020801377 -0.011003782 -0.001655509 -0.037701408 0.075361857 -0.003566955 0.016540625 -0.019241147 0.001710385 0.016258453 0.011480419 -0.000527288 -0.000034624 0.005160852 -0.000067964 -0.019970608 0.010876115 -0.002157085 -0.010029610 -0.004643612 0.000207155 0.039359043 -0.048554981 0.005276366 0.025409135 -0.009126787 -0.001552105 -0.011827162 -0.027048675 0.000599539 0.020915070 -0.018774238 0.000612700 -0.039466019 0.024081718 0.002596075 -0.003349009 0.020932352 -0.000662325 -0.021254122 -0.000277952 0.000193700 0.015821094 0.017327463 -0.000725856 -0.015080837 -0.023293492 0.000903808 -0.002061502 0.008826840 -0.000662009 -0.002221260 -0.008535309 -0.001650628 0.005346833 -0.002676952 0.000017786 -0.004352681 -0.002831020 0.000231479 0.002094831 0.002437831 -0.001735787 0.010348586 0.001287556 -0.000201848 0.001035109 -0.006297384 0.000228956 -0.001789446 0.005972296 -0.000167253 -0.006946941 -0.001319850 0.000095258 0.002798333 0.008947317 -0.002660709 0.001814364 -0.005541383 -0.001428495 -0.003878374 0.004261420 0.004667224 0.004352632 0.003771714 -0.000978441 -0.004413976 -0.002090965 -0.001536990 0.001482095 -0.009468221 0.004596813 0.075361857 0.014997023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.582091425657 -783.582150757407 -0.000059331750 -783.582150103061 0.000000654347 -783.582150058987 0.000000044074 -783.582150341680 -0.000000282693 -783.582150482707 -0.000000141027 -783.582150542916 -0.000000060209 -783.582150545601 -0.000000002685 -783.582150545736 -0.000000000135 -783.582150545803 -0.000000000066 -783.582150545764 0.000000000039 -783.582150546 11 7.797329431684e+02 -4.270959618425e+03 1.484779713601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.837225 -18.712630 -14.052678 -10.020127 -9.983724 -9.966928 -9.947347 -9.944098 -9.922908 -9.921230 -9.918906 -9.918524 -9.917701 -9.905075 -9.904041 -9.900839 -9.895064 -9.889744 -1.027649 -0.906246 -0.890779 -0.798730 -0.753111 -0.726756 -0.709591 -0.688070 -0.670260 -0.663874 -0.632907 -0.596501 -0.565077 -0.550033 -0.526628 -0.508949 -0.490080 -0.471322 -0.457738 -0.443523 -0.436265 -0.429667 -0.406603 -0.403035 -0.402823 -0.387215 -0.379928 -0.378385 -0.372909 -0.365149 -0.356406 -0.348000 -0.346123 -0.336083 -0.322560 -0.314497 -0.299596 -0.299342 -0.293407 -0.265906 -0.243564 -0.215869 -0.196024 -0.183775 -0.173878 -0.081808 -0.049267 -0.036356 -0.010821 0.033081 0.042088 0.059300 0.075066 0.081081 0.090172 0.105851 0.111761 0.124087 0.125670 0.126627 0.131552 0.140180 0.142749 0.147765 0.149367 0.168074 0.173239 0.177767 0.187566 0.192458 0.200128 0.204770 0.219510 0.223599 0.229842 0.243927 0.252724 0.257644 0.257920 0.262159 0.273037 0.276822 0.287688 0.292702 0.301192 0.307152 0.311963 0.321069 0.330481 0.333331 0.337774 0.346237 0.352406 0.357273 0.365231 0.370511 0.373431 0.376326 0.383375 0.387730 0.391155 0.395056 0.412724 0.414199 0.420932 0.428152 0.428625 0.438690 0.444532 0.455899 0.473817 0.479676 0.495251 0.505402 0.517590 0.533383 0.547161 0.558060 0.586072 0.586487 0.596647 0.606510 0.637367 0.641158 0.644984 0.657811 0.666394 0.706573 0.728013 0.754700 0.783325 0.786807 0.809802 0.824666 0.826096 0.843691 0.849235 0.870091 0.915119 0.924153 0.940281 0.946465 0.975537 0.983311 0.987441 0.997932 1.016491 1.018999 1.031549 1.045618 1.071861 1.085957 1.093062 1.114698 1.125132 1.148790 1.182082 1.193594 1.201590 1.226424 1.249400 1.262299 1.309443 1.369738 1.376759 1.427908 1.470465 1.520179 1.735221 1.773760 22.254122 22.454095 22.491102 22.519573 22.543445 22.553093 22.577334 22.596197 22.621931 22.679042 22.695094 22.735797 22.745614 22.770882 22.800483 31.523660 41.513948 41.602395 29.115010 29.117606 22.046711 15.957268 15.954588 15.956112 15.957500 15.957700 15.952489 15.953740 15.953527 15.953709 15.953788 15.954062 15.955753 15.955415 15.952429 15.953553 2.517581 2.572351 1.940109 1.538525 1.587788 1.726851 1.667796 1.535331 1.627474 1.632896 1.645123 1.692449 1.630415 1.485708 1.713220 1.560457 1.512358 1.281387 1.377722 1.120585 1.375276 1.514123 1.395002 1.423626 1.423578 1.337694 1.010007 1.261726 1.353143 1.354236 1.365965 1.111146 1.518696 2.174535 1.409206 1.813866 1.169556 1.713619 1.513135 1.315174 1.437810 1.402974 1.458020 1.651765 2.395508 1.618684 1.651719 1.755056 1.536103 1.662481 2.234174 1.554594 1.219530 1.897567 1.440549 1.311155 1.337582 1.335665 1.145734 1.195686 1.414972 1.101721 1.168767 1.968679 1.355004 1.496172 0.697866 1.597677 1.796476 1.443745 1.682950 1.392424 1.606628 1.512532 1.430108 1.208066 1.142532 1.294823 1.455559 1.811842 1.711970 1.345948 1.290300 1.337176 1.316577 1.994612 1.928169 1.876291 1.438931 1.942999 1.591071 1.422526 1.891602 2.108338 2.175721 1.855865 1.818366 1.433570 1.893301 1.430723 2.113281 2.064834 1.482077 2.246998 2.047080 2.064463 1.550613 2.843915 1.517675 2.400029 1.859216 2.098508 2.103868 1.486895 1.579283 2.870137 2.208994 2.545260 1.582378 2.766956 2.313124 2.191618 3.037021 2.191493 2.238174 3.039834 2.689689 2.828058 2.521497 2.095743 2.132663 2.677070 2.480400 2.652590 2.628068 2.718592 2.501619 2.976371 2.760493 2.830077 2.770400 2.898178 2.914552 2.833100 2.777221 2.995902 2.841603 2.560783 2.664911 2.798427 2.777832 2.552767 2.848577 2.692131 2.745885 2.651953 2.735676 2.830013 3.033432 2.962504 2.963521 2.793915 3.103924 2.864572 2.879110 2.983140 2.994627 4.124646 5.349530 5.173804 57.410620 57.403863 57.405910 57.390939 57.402025 57.399685 57.401617 57.400954 57.414046 57.405815 57.402979 57.386256 57.398798 57.393397 57.379673 80.070005 105.844077 105.842335 7.797329431684D+02 PT3337S Thu May 4 15:42:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.254682 -0.248873 -0.151426 0.018147 0.251874 0.190827 0.438093 0.131288 0.396068 -0.410530 -0.477439 -0.484566 -0.386157 -0.455036 -0.255810 -0.247844 -0.650244 -0.645992 0.261225 0.247860 0.262127 0.311141 0.243708 0.237247 0.234931 0.241045 0.236194 0.250878 0.227263 0.250881 0.237803 0.00000 -9.96693 -9.94735 -9.94410 -9.92291 -9.92123 -9.91891 -9.91852 -9.91770 -9.90508 -9.90404 -9.90084 -9.89506 -9.88974 -1.02765 -0.90625 -0.89078 -0.79873 -0.75311 -0.72676 -0.70959 -0.68807 -0.67026 -0.66387 -0.63291 -0.59650 -0.56508 -0.55003 -0.52663 -0.50895 -0.49008 -0.47132 -0.45774 -0.44352 -0.43627 -0.42967 -0.40660 -0.40304 -0.40282 -0.38722 -0.37993 -0.37838 -0.37291 -0.36515 -0.35641 -0.34800 -0.34612 -0.33608 -0.32256 -0.31450 -0.29960 -0.29934 -0.29341 -0.26591 -0.24356 -0.21587 -0.19602 -0.18377 -0.17388 -0.08181 -0.04927 -0.03636 -0.01082 0.03308 0.04209 0.05930 0.07507 0.08108 0.09017 0.10585 0.11176 0.12409 0.12567 0.12663 0.13155 0.14018 0.14275 0.14777 0.14937 0.16807 0.17324 0.17777 0.18757 0.19246 0.20013 0.20477 0.21951 0.22360 0.22984 0.24393 0.25272 0.25764 0.25792 0.26216 0.27304 0.27682 0.28769 0.29270 0.30119 0.30715 0.31196 0.32107 0.33048 0.33333 0.33777 0.34624 0.35241 0.35727 0.36523 0.37051 0.37343 0.37633 0.38337 0.38773 0.39116 0.39506 0.41272 0.41420 0.42093 0.42815 0.42862 0.43869 0.44453 0.45590 0.47382 0.47968 0.49525 0.50540 0.51759 0.53338 0.54716 0.55806 0.58607 0.58649 0.59665 0.60651 0.63737 0.64116 0.64498 0.65781 0.66639 0.70657 0.72801 0.75470 0.78333 0.78681 0.80980 0.82467 0.82610 0.84369 0.84923 0.87009 0.91512 0.92415 0.94028 0.94646 0.97554 0.98331 0.98744 0.99793 1.01649 1.01900 1.03155 1.04562 1.07186 1.08596 1.09306 1.11470 1.12513 1.14879 1.18208 1.19359 1.20159 1.22642 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85942 0.94286 0.89667 1.02559 1.15919 1.27130 0.22610 0.33175 0.46385 1.13251 0.85920 0.96847 0.87687 1.28901 1.06962 1.01428 0.43180 0.26495 0.39067 1.15907 0.83121 0.80966 0.69984 0.93857 0.94770 1.21501 0.06102 0.05578 0.42920 1.17429 0.81376 0.74404 0.50956 0.91581 0.89951 0.80247 -0.08266 -0.07621 0.24723 1.17436 0.81374 0.75074 0.49939 0.90477 0.92186 0.77148 -0.12754 -0.15274 0.21404 1.17443 0.81374 0.77019 0.37168 0.72346 0.97933 0.83111 0.00810 -0.07308 0.20450 1.17434 0.81381 0.75330 0.45564 0.92475 0.90987 0.77570 -0.12750 -0.30364 0.20714 1.17453 0.81382 0.77914 0.32236 0.91412 0.86295 0.72623 0.01013 0.05719 0.17762 1.17446 0.81400 0.78231 0.20867 0.82208 0.85231 0.83580 -0.09090 0.04412 0.18640 1.17432 0.81406 0.74735 0.55043 0.93619 0.91596 0.78682 0.08112 0.14492 0.24974 1.17439 0.81398 0.75362 0.57767 0.92940 0.93313 0.74666 0.17287 0.11609 0.24291 1.17420 0.81409 0.73582 0.53019 0.91019 0.90055 0.86617 0.07055 0.13340 0.31613 1.17438 0.81395 0.75459 0.57793 0.92677 0.95704 0.72910 0.03648 0.19000 0.22384 1.17437 0.81400 0.75176 0.55856 0.91238 0.94039 0.76251 0.07890 0.19568 0.25431 1.17442 0.81409 0.75437 0.54049 0.93071 0.92575 0.74601 0.03599 0.08453 0.24866 1.17441 0.81414 0.75428 0.53591 0.94061 0.91412 0.75143 0.14706 -0.03260 0.24456 1.17425 0.81438 0.73367 0.71254 0.87474 0.85528 0.96062 0.16920 0.12633 0.22367 1.17424 0.81440 0.73282 0.71318 0.94603 0.79304 0.95136 0.20810 0.10922 0.20751 0.51210 0.23202 0.51525 0.23974 0.50900 0.23260 0.50275 0.17334 0.51648 0.24374 0.51589 0.25452 0.51617 0.25608 0.50934 0.24095 0.51225 0.25047 0.50920 0.24270 0.51106 0.25550 0.50788 0.21552 0.51091 0.25567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.308976 -0.297385 -0.147064 0.052209 0.229911 0.196551 0.416595 0.161927 0.370752 -0.400917 -0.460722 -0.451300 -0.384087 -0.442850 -0.255019 -0.243927 -0.644694 -0.649907 0.255887 0.245010 0.258404 0.323910 0.239779 0.229597 0.227749 0.249710 0.237277 0.248102 0.233442 0.276609 0.233427 0.00000 1.68192577e+00 -1.69304492e+00 -8.13614342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2750 -4.3033 -0.2068 6.0693 -66.5895 -105.9317 -109.7662 1.2978 0.9199 0.1272 27.5063 -11.8359 -15.6704 1.2978 0.9199 0.1272 69.7413 -52.3731 -6.0411 -12.0019 4.7679 -0.0615 4.3075 2.5423 -6.4421 -1.2610 -4399.7155 -1402.8186 -137.5326 -2.5433 -21.9884 8.9717 -40.9077 -42.7739 -44.6165 -1001.9876 -990.2820 -268.6691 -0.9245 -10.9786 -0.5415 0 -783.5821505 4.151E-9 1.176E-5 20.4502517,-8.7997165,-11.6505351,0.9648903,0.6839068,0.0945353 C01 [X(C15H13N1O2)] 1.6819258 -1.6930449 -0.0813614 @ 0.000016084 0.000052038 -0.000005204 0.000002686 -0.000015594 -0.000005722 -0.000026697 -0.000033391 -0.000008679 0.000001105 -0.000002701 -0.000005596 0.000001489 0.000005256 0.000002271 -0.000029883 -0.000017896 0.000001352 -0.000001560 -0.000008642 -0.000000248 -0.000004371 0.000024612 0.000003332 -0.000019316 -0.000045638 0.000009861 0.000020471 0.000005513 0.000002512 -0.000003241 0.000001511 0.000000281 0.000021288 0.000004982 0.000003910 0.000006489 -0.000000674 -0.000002478 -0.000003393 0.000000504 -0.000000257 -0.000002067 0.000000233 -0.000000445 -0.000001982 -0.000001081 -0.000001406 0.000001336 -0.000015575 0.000000582 0.000004228 0.000014649 -0.000016484 -0.000003663 -0.000003770 0.000002459 0.000002331 -0.000001778 0.000002474 -0.000008885 0.000009924 -0.000001277 -0.000001176 0.000001007 -0.000001644 0.000001264 -0.000001770 0.000000369 0.000000608 0.000001099 -0.000002709 -0.000000595 -0.000002207 -0.000000876 0.000002708 0.000007052 -0.000002222 -0.000000596 -0.000003714 0.000008985 -0.000003650 0.000007844 -0.000003338 0.000011950 0.000002058 -0.000002611 0.000004466 0.000015366 0.000014400 0.000012573 0.000000784 0.000008408 226.16599999999988 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000037108 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10766.inp" -scrdir="/scratch/" chk=000037108-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 000037108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 15.9949146 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 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 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| 0.000081 0.000020 0.114290 0.020845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.8648380593 206 484 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177880 0.000000 2.310476 4.851463 0.000000 2.480639 2.458611 4.236594 0.000000 3.774792 3.037446 5.682767 1.454960 0.000000 1.415512 3.692872 3.627081 1.407885 2.445105 0.000000 4.221416 4.480973 6.408832 2.508328 1.452058 2.810993 0.000000 2.894551 1.284209 3.796637 1.503499 2.616566 2.500413 3.920511 0.000000 1.396977 3.656440 1.377489 2.866719 4.318117 2.428009 5.123874 2.498501 0.000000 2.369295 4.946588 4.672775 2.499030 2.871841 1.423529 2.456966 3.843870 3.668627 0.000000 3.654808 5.246346 5.961871 2.878150 2.499057 2.420404 1.435927 4.378452 4.840408 1.388625 0.000000 2.421308 2.381818 2.471073 2.502119 3.876301 2.800725 5.002962 1.453090 1.389227 4.217141 5.115502 0.000000 5.011943 2.870657 6.666384 2.537396 1.436111 3.784933 2.475659 3.079944 5.291187 4.306468 3.793135 4.519868 0.000000 5.652671 5.430076 7.834618 3.818392 2.495966 4.243068 1.432085 5.111253 6.535703 3.760289 2.487554 6.315932 2.839350 0.000000 6.229761 4.193333 8.013888 3.810369 2.464392 4.908113 2.833478 4.479092 6.636412 5.125399 4.269396 5.916151 1.399436 2.440216 0.000000 6.509754 5.323819 8.537907 4.324726 2.870229 5.103785 2.459140 5.340557 7.181679 4.915694 3.767533 6.700899 2.461884 1.396317 1.427710 0.000000 3.676468 5.140745 1.470402 5.192634 6.640548 4.870636 7.553956 4.362853 2.446901 6.041414 7.271133 2.909771 7.418657 8.952490 8.809563 9.507624 0.000000 2.726543 6.157659 1.472333 5.102441 6.474355 4.137876 6.925786 5.001469 2.508018 4.805894 6.186465 3.818618 7.629167 8.351514 8.906636 9.236147 2.526308 0.000000 2.531054 5.856404 4.656949 3.465649 3.964355 2.173703 3.463626 4.673400 3.927692 1.093477 2.179228 4.770777 5.399532 4.663603 6.198790 5.901414 6.106535 4.448884 0.000000 4.527209 6.328092 6.830929 3.974127 3.486098 3.421794 2.187911 5.474268 5.798166 2.158504 1.095998 6.174789 4.661580 2.703408 4.892498 4.095622 8.194884 6.882440 2.524651 0.000000 3.412616 2.596808 2.771254 3.483090 4.766337 3.891240 5.989425 2.168778 2.160122 5.307404 6.187964 1.090595 5.189874 7.249327 6.583681 7.506228 2.617027 4.236551 5.836276 7.254829 0.000000 5.161208 2.076663 6.482841 2.743405 2.171844 4.134788 3.457735 2.701969 5.145573 4.942307 4.665207 4.137328 1.092444 3.931722 2.179782 3.460231 7.033557 7.604859 6.013447 5.612584 4.609900 0.000000 6.227542 6.478044 8.489847 4.687993 3.481971 4.862855 2.181944 6.066314 7.251675 4.081833 2.697179 7.184859 3.935997 1.096699 3.441628 2.169972 9.694905 8.850500 4.805004 2.448034 8.164473 5.028322 0.000000 7.160375 4.579136 8.805855 4.693955 3.453370 5.889102 3.929279 5.120934 7.434951 6.197812 5.365189 6.573902 2.159717 3.428832 1.095811 2.186412 9.483528 9.788875 7.277658 5.969729 7.113664 2.508834 4.343595 0.000000 7.583107 6.317419 9.631144 5.420294 3.965723 6.172049 3.454565 6.411101 8.276545 5.887496 4.653020 7.785954 3.448629 2.167604 2.191958 1.095574 10.601798 10.309053 6.824488 4.794719 8.571242 4.361152 2.508118 2.515919 0.000000 4.052495 4.884137 2.137374 5.239726 6.645529 5.102692 7.653460 4.260705 2.762370 6.343767 7.497202 2.879966 7.300524 9.014424 8.690492 9.472997 1.106785 3.285709 6.512424 8.459953 2.387331 6.829999 9.808954 9.298665 10.556710 0.000000 4.411895 6.241289 2.102218 6.184421 7.638911 5.715181 8.469499 5.440644 3.351772 6.768876 8.063817 3.989727 8.477467 9.885894 9.861859 10.509010 1.101036 2.537353 6.682595 8.925313 3.708486 8.122813 10.575360 10.560176 11.604543 1.790330 0.000000 4.069931 4.940117 2.140683 5.281175 6.689104 5.130873 7.690475 4.311000 2.788107 6.365223 7.524641 2.927026 7.350917 9.053814 8.740735 9.518467 1.107446 3.247722 6.524232 8.483928 2.440323 6.884336 9.844654 9.351979 10.602681 1.795042 1.791687 0.000000 3.499034 6.807640 2.128759 5.831400 7.193932 4.877599 7.631027 5.689342 3.240738 5.492927 6.864938 4.473382 8.336199 9.046712 9.611952 9.939034 2.817033 1.106733 5.076209 7.521244 4.787557 8.294148 9.524760 10.486648 11.006872 3.350912 2.542085 3.750912 0.000000 2.224251 6.174081 2.114344 4.704853 5.966804 3.535090 6.217131 4.930310 2.603559 3.942143 5.330180 3.992695 7.234469 7.618133 8.430244 8.608245 3.446533 1.097941 3.446790 5.935510 4.650893 7.363914 8.023190 9.378656 9.655430 4.119825 3.611282 4.097747 1.790706 0.000000 3.477779 6.772494 2.131748 5.798690 7.159344 4.849840 7.598660 5.656355 3.220105 5.468584 6.837468 4.445425 8.299184 9.013245 9.574239 9.902824 2.825039 1.107242 5.058882 7.496378 4.760735 8.256665 9.493361 10.447776 10.970300 3.794684 2.596298 3.285932 1.797808 1.790911 0.000000 C15H13NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,16,15,14,13,11,10,12,7,5,8,6,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:31OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s4;s1s3;s6;s7s10;s8s9;s5;s7;s13;s14s15;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0246757 0.2528040 0.2033085 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= 9045 NPrTT= 46777 LenC2= 8062 LenP2D= 26790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.270346456395 -782.570469939913 0.699876516482 -783.282255068056 -0.711785128143 -783.558339297033 -0.276084228977 -783.568364503540 -0.010025206507 -783.581158428140 -0.012793924600 -783.581784817894 -0.000626389754 -783.581966568042 -0.000181750147 -783.582063282800 -0.000096714759 -783.582154434617 -0.000091151817 -783.582193630403 -0.000039195786 -783.582196808838 -0.000003178435 -783.582156192404 0.000040616434 -783.582156065408 0.000000126996 -783.582156470876 -0.000000405468 -783.582156514360 -0.000000043484 -783.582156584862 -0.000000070502 -783.582156587643 -0.000000002781 -783.582156587764 -0.000000000121 -783.582156587793 -0.000000000028 -783.582156587784 0.000000000008 -783.582156588 21 7.797329257719e+02 -4.270959638519e+03 1.484779718100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 8.41D+02 1.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 2.23D+02 2.93D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 1.06D+00 1.05D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 4.49D-04 2.41D-03. 74 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 1.16D-07 4.49D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 1.24D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 3.08D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.415 -15.022 188.573 0.094 0.100 77.429 574.654 -85.066 461.239 -0.226 0.555 119.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2043.600S Thu May 4 15:51:40 2017 -18.83722 -18.71263 -14.05267 -10.02013 -9.98372 -9.96693 -9.94735 -9.94410 -9.92291 -9.92123 -9.91891 -9.91852 -9.91770 -9.90507 -9.90404 -9.90084 -9.89507 -9.88974 -1.02765 -0.90625 -0.89078 -0.79873 -0.75311 -0.72676 -0.70959 -0.68807 -0.67026 -0.66387 -0.63291 -0.59650 -0.56508 -0.55003 -0.52663 -0.50895 -0.49008 -0.47132 -0.45774 -0.44352 -0.43627 -0.42967 -0.40660 -0.40303 -0.40282 -0.38722 -0.37993 -0.37839 -0.37291 -0.36515 -0.35641 -0.34800 -0.34612 -0.33608 -0.32256 -0.31450 -0.29960 -0.29934 -0.29341 -0.26591 -0.24356 -0.21587 -0.19602 -0.18378 -0.17388 -0.08181 -0.04927 -0.03635 -0.01082 0.03308 0.04209 0.05930 0.07507 0.08108 0.09017 0.10585 0.11176 0.12409 0.12566 0.12663 0.13155 0.14018 0.14275 0.14777 0.14937 0.16808 0.17326 0.17777 0.18756 0.19246 0.20013 0.20477 0.21950 0.22360 0.22985 0.24394 0.25273 0.25767 0.25791 0.26215 0.27303 0.27682 0.28769 0.29270 0.30119 0.30715 0.31197 0.32107 0.33048 0.33333 0.33777 0.34624 0.35239 0.35726 0.36523 0.37051 0.37342 0.37633 0.38337 0.38773 0.39115 0.39505 0.41272 0.41420 0.42092 0.42814 0.42862 0.43869 0.44453 0.45589 0.47381 0.47967 0.49524 0.50540 0.51759 0.53338 0.54715 0.55805 0.58606 0.58647 0.59663 0.60650 0.63737 0.64114 0.64499 0.65780 0.66639 0.70657 0.72801 0.75469 0.78332 0.78681 0.80980 0.82468 0.82610 0.84368 0.84923 0.87009 0.91511 0.92416 0.94028 0.94647 0.97553 0.98331 0.98745 0.99793 1.01649 1.01900 1.03154 1.04561 1.07186 1.08596 1.09307 1.11470 1.12514 1.14880 1.18209 1.19360 1.20160 1.22644 1.24940 1.26231 1.30945 1.36975 1.37676 1.42789 1.47045 1.52017 1.73522 1.77376 22.25412 22.45409 22.49110 22.51958 22.54345 22.55310 22.57734 22.59620 22.62193 22.67904 22.69509 22.73579 22.74561 22.77088 22.80048 31.52366 41.51395 41.60239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.308968 -0.297387 -0.147027 0.052202 0.229879 0.196627 0.416582 0.161947 0.370654 -0.400916 -0.460732 -0.451333 -0.384059 -0.442848 -0.255025 -0.243945 -0.644685 -0.649913 0.255892 0.245015 0.258424 0.323911 0.239774 0.229593 0.227757 0.249709 0.237277 0.248113 0.233432 0.276613 0.233437 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 O O N C C C C C C C C C C C C C C C -0.308968 -0.297387 -0.147027 0.052202 0.229879 0.196627 0.416582 0.161947 0.370654 -0.145024 -0.215717 -0.192909 -0.060148 -0.203074 -0.025431 -0.016188 0.090414 0.093569 0.00000 1.69368277e+00 -1.68325309e+00 4.99673177e-03 3.05414584e+02 -1.50217474e+01 1.88573200e+02 9.44534383e-02 1.00308216e-01 7.74289341e+01 -19.5730 -6.0788 -4.4324 -0.0007 -0.0004 0.0006 7.1091 41.7493 78.9152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8728 41.7406 78.9057 101.5479 118.4584 143.6920 146.7784 176.2356 207.5339 240.0417 244.7417 284.4746 328.2576 351.9076 398.7653 406.6616 442.5231 497.9397 502.8577 511.7537 529.0345 546.4924 563.3346 610.8120 633.9200 636.6582 674.9505 719.9302 741.7247 765.6454 790.5822 821.7855 830.7111 837.3618 868.1813 895.7061 919.0951 963.0811 982.1615 992.3673 1017.2630 1020.0742 1034.6382 1064.4413 1097.4409 1134.8220 1135.6740 1150.3013 1159.5802 1172.5069 1204.6737 1231.9373 1238.5176 1253.6932 1277.4323 1323.6973 1367.9488 1388.8933 1399.1762 1420.1062 1429.3203 1432.9921 1440.5873 1452.9305 1469.0826 1484.6185 1486.4534 1491.0102 1517.0187 1548.4827 1574.8744 1601.2052 1625.9535 1641.1642 2962.8719 2970.3563 3038.6054 3039.4570 3109.3138 3118.9312 3133.2029 3135.0590 3142.2104 3155.9871 3170.0014 3171.6975 3200.7996 2.0657 4.2883 1.8308 2.1212 2.1864 3.4768 2.9075 2.7169 3.9808 2.8646 4.9275 4.4952 6.0983 6.8534 3.6968 3.3890 3.9850 6.2645 3.3699 8.7955 3.6856 6.7489 5.4729 5.5784 3.3061 8.4164 5.8912 2.8455 6.4739 1.2684 2.9055 2.0052 1.5089 5.0853 5.4109 1.5126 6.0072 1.3407 1.3986 3.4698 3.9122 1.3073 2.3541 1.4659 1.2241 1.7384 1.3433 1.2285 1.8595 1.1136 3.0056 2.0276 2.7147 2.1860 1.9050 2.9351 4.5946 3.4584 3.8619 5.9663 2.4829 1.2517 1.8610 1.4991 1.0422 1.1343 1.0568 1.0980 4.0605 6.5185 7.1452 6.5678 6.4775 6.6974 1.0364 1.0386 1.1022 1.1015 1.0977 1.0867 1.0895 1.0901 1.0949 1.0972 1.0964 1.0970 1.0911 0.0004 0.0044 0.0067 0.0129 0.0181 0.0423 0.0369 0.0497 0.1010 0.0972 0.1739 0.2143 0.3872 0.5000 0.3463 0.3302 0.4598 0.9151 0.5021 1.3572 0.6078 1.1875 1.0233 1.2262 0.7828 2.0100 1.5812 0.8689 2.0985 0.4381 1.0699 0.7979 0.6135 2.1009 2.4029 0.7150 2.9898 0.7327 0.7949 2.0133 2.3853 0.8015 1.4848 0.9786 0.8686 1.3190 1.0208 0.9577 1.4731 0.9020 2.5700 1.8130 2.4534 2.0243 1.8316 3.0300 5.0657 3.9306 4.4545 7.0892 2.9887 1.5144 2.2755 1.8645 1.3252 1.4730 1.3757 1.4382 5.5057 9.2089 10.4413 9.9212 10.0895 10.6283 5.3606 5.3990 5.9959 5.9956 6.2528 6.2284 6.3015 6.3128 6.3691 6.4388 6.4917 6.5021 6.5860 0.2767 5.3422 0.0917 0.0191 0.9166 1.3553 1.7478 0.0491 2.3837 6.4996 3.4446 3.7842 0.0033 0.5777 12.6877 1.9430 0.1300 2.7189 12.7811 0.6649 0.1080 2.3814 0.2653 21.4293 0.3211 4.3381 2.7371 16.5946 2.8863 24.0887 0.0170 24.0443 118.8971 0.5098 25.2713 0.5955 29.4033 0.0832 4.0854 8.9688 14.9257 3.4356 11.8694 48.5988 0.0607 7.3092 1.0496 2.2991 124.5127 20.4200 12.1267 15.3250 15.0223 85.0834 68.0221 51.1874 136.2961 192.8957 3.7260 9.3636 19.4070 17.8171 22.7208 5.6210 22.4562 10.6433 6.1408 25.6282 69.9814 130.4665 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