Gaussian 09 GINC-KIMIK2063 CBGUSER 000292959 EM64L-G09RevD.01 24-Apr-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 261.61899999999986 0 1 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000292959.chk nprocshared=4 mem=3GB #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 000292959 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 35 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 1 34.9688527 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 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 11 19 5 6 7 8 12 9 13 10 14 11 19 15 16 11 20 21 22 23 17 24 25 26 27 18 28 29 30 31 18 32 33 1.8353 1.2141 1.1841 1.4029 1.4588 1.43 1.3764 1.4899 1.412 1.4038 1.3519 1.4904 1.4817 1.4557 1.4047 1.4896 1.4686 1.0912 1.1003 1.1068 1.1038 1.3947 1.091 1.1019 1.102 1.1016 1.3957 1.0908 1.1025 1.1013 1.0989 1.3999 1.0899 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 4 4 10 5 5 11 6 6 15 7 7 11 2 2 8 5 5 5 21 21 22 6 6 17 7 7 7 25 25 26 9 9 18 9 9 9 29 29 30 13 13 18 15 15 17 1 1 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 8 12 12 9 13 13 10 14 14 11 19 19 15 16 16 11 20 20 8 10 10 21 22 23 22 23 23 17 24 24 25 26 27 26 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 3 8 8 120.1415 120.8485 118.937 119.8859 117.6326 122.4777 120.0929 118.4262 121.48 119.5891 116.8641 123.5459 122.3359 121.4629 116.1859 117.8953 121.427 120.6774 123.4825 121.8081 114.7085 123.2854 122.9018 113.8087 114.4802 110.797 112.4198 106.9755 105.9647 105.6402 119.3871 120.1703 120.4425 112.0124 111.6442 112.3848 106.6685 107.041 106.727 120.8813 119.4601 119.6585 111.6121 112.0654 112.9437 106.316 106.6645 106.8171 119.9359 119.9654 120.0987 120.4204 119.7816 119.798 117.1551 109.3485 133.4695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 4 8 8 8 4 4 13 13 4 4 9 9 4 4 14 14 4 4 4 10 10 10 5 5 19 19 5 5 11 11 6 6 16 16 6 6 6 15 15 15 7 7 20 20 6 6 24 24 9 9 28 28 13 13 32 32 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 16 16 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 9 13 9 13 10 14 10 14 11 19 11 19 21 22 23 21 22 23 15 16 15 16 17 24 17 24 11 20 11 20 25 26 27 25 26 27 2 10 2 10 1 3 1 3 18 28 18 28 29 30 31 29 30 31 2 8 2 8 18 32 18 32 17 33 17 33 15 33 15 33 -176.4178 4.2698 0.4429 -178.8695 85.7202 -94.611 -91.2001 88.4687 -0.4764 179.1895 176.4215 -3.9126 1.1255 179.65 -179.5966 -1.0721 27.8167 -93.2536 148.7989 -151.4766 87.4531 -30.4944 179.7096 -0.4937 0.0511 179.8478 -179.6832 0.4213 -0.0192 -179.9147 -1.0894 179.2756 179.2682 -0.3667 -62.0686 178.3749 58.4864 117.5828 -1.9737 -121.8622 176.8427 -2.4463 -1.7548 178.9562 -60.5248 117.4763 118.086 -63.913 -0.0466 179.8815 -179.8449 0.0832 -64.6866 54.434 175.1375 115.1045 -125.7749 -5.0714 -176.85 2.4421 2.8086 -177.8994 -0.0183 -179.9511 179.8769 -0.0559 0.0107 179.9719 -179.9173 0.044 0.0226 -179.9386 179.9554 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9740 LenP2D= 31918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00443 0.00721 0.00899 0.01173 0.01315 0.01323 0.01546 0.01585 0.01648 0.01719 0.01842 0.01982 0.02071 0.02083 0.02098 0.02112 0.02120 0.02132 0.02138 0.02399 0.03782 0.04583 0.06881 0.07168 0.07184 0.07207 0.07243 0.07409 0.07437 0.14873 0.15486 0.15954 0.15999 0.16000 0.16000 0.16001 0.16003 0.16011 0.16016 0.16022 0.16045 0.16090 0.16187 0.17215 0.21661 0.22001 0.22528 0.24153 0.24398 0.24518 0.24682 0.24992 0.25009 0.25037 0.25133 0.25637 0.26218 0.28999 0.31811 0.32957 0.33056 0.33310 0.33421 0.33463 0.33481 0.33501 0.33538 0.33565 0.33690 0.33794 0.33844 0.34670 0.34694 0.34708 0.34722 0.34831 0.34859 0.36120 0.37243 0.38694 0.41235 0.41508 0.42111 0.44576 0.45157 0.45795 0.46035 0.49258 0.53605 0.55495 0.84354 1.04237 RFO step: Lambda=-4.97703917D-08. 1 2 0.00092488 0.00000086 0.00000083 0.00000011 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 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 3.72963 2.40624 2.30666 2.65114 2.76420 2.67550 2.63711 2.86054 2.68779 2.66714 2.60263 2.85686 2.83103 2.78451 2.68053 2.86674 2.76657 2.06594 2.08702 2.08677 2.07365 2.66783 2.07053 2.08805 2.08009 2.08842 2.67051 2.07132 2.09065 2.08958 2.08313 2.67130 2.06872 2.06981 2.08586 2.11944 2.07729 2.08818 2.03283 2.16081 2.08307 2.07571 2.12436 2.08684 2.05836 2.13796 2.13267 2.14153 2.00888 2.04703 2.12120 2.11496 2.15950 2.08878 2.03482 2.16233 2.14299 1.97773 1.92819 1.95139 1.93513 1.87199 1.89757 1.87723 2.09388 2.08178 2.10753 1.95311 1.90722 1.95503 1.89009 1.86534 1.89082 2.12113 2.07357 2.08848 1.95264 1.95222 1.93589 1.85387 1.88029 1.88491 2.08346 2.09588 2.10384 2.09651 2.09089 2.09579 2.04871 1.95500 2.27139 -3.09386 0.10176 0.01013 -3.07743 1.50685 -1.64446 -1.59805 1.53382 0.01950 -3.12974 3.12367 -0.02556 -0.05754 3.09987 3.02584 -0.09993 0.94117 -1.14229 3.04613 -2.14391 2.05582 -0.03894 3.13433 -0.00623 0.00273 -3.13782 -3.13562 0.00939 -0.00399 3.14103 -0.00131 3.12549 -3.13490 -0.00810 -1.08841 3.10149 1.00608 2.04530 -0.04798 -2.14340 -3.08825 0.07040 0.03864 -3.08589 -1.00379 2.28017 2.15259 -0.84663 0.00050 -3.14087 3.14106 -0.00031 -1.10797 0.96958 3.07520 2.03471 -2.17093 -0.06531 3.11759 -0.04085 -0.00963 3.11511 0.00192 -3.13901 3.14004 -0.00089 -0.00248 3.13997 3.13889 -0.00184 0.00124 -3.14121 -3.14102 -0.00029 0.00007 0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00008 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00008 0.00001 -0.00003 0.00007 0.00002 -0.00015 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00009 0.00004 -0.00002 0.00000 -0.00006 -0.00024 -0.00030 -0.00020 -0.00026 0.00010 0.00011 0.00006 0.00007 -0.00020 -0.00019 -0.00013 -0.00012 -0.00224 -0.00239 -0.00218 -0.00231 -0.00245 -0.00225 0.00001 0.00006 0.00007 0.00013 -0.00001 0.00003 -0.00007 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 0.00049 0.00028 0.00048 0.00027 0.00058 0.00071 0.00059 0.00072 -0.00002 0.00000 -0.00007 -0.00006 -0.00029 -0.00029 -0.00029 -0.00023 -0.00023 -0.00023 -0.00039 -0.00018 -0.00035 -0.00014 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00018 0.00008 -0.00004 0.00009 0.00001 -0.00006 -0.00005 -0.00008 -0.00002 0.00001 0.00002 -0.00004 -0.00009 0.00006 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00006 0.00011 -0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 0.00007 -0.00012 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00004 -0.00002 0.00010 -0.00006 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00009 -0.00025 0.00018 -0.00021 -0.00010 -0.00036 -0.00024 -0.00024 -0.00033 -0.00010 -0.00019 0.00026 0.00023 0.00012 0.00009 0.00011 0.00022 -0.00001 0.00011 -0.00035 -0.00032 -0.00029 -0.00024 -0.00020 -0.00017 -0.00004 -0.00017 0.00005 -0.00008 0.00006 0.00005 -0.00003 -0.00004 0.00010 -0.00003 0.00013 0.00000 0.00051 0.00050 0.00054 0.00048 0.00047 0.00051 -0.00004 0.00021 -0.00015 0.00011 -0.00052 -0.00061 -0.00041 -0.00051 -0.00006 -0.00010 0.00007 0.00004 0.00143 0.00142 0.00136 0.00129 0.00129 0.00122 -0.00006 -0.00032 0.00006 -0.00019 0.00002 0.00003 0.00002 0.00003 0.00005 -0.00001 0.00008 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00047 0.00008 -0.00007 0.00009 0.00002 -0.00006 -0.00001 -0.00009 -0.00004 0.00003 0.00002 -0.00005 -0.00008 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00011 0.00001 -0.00012 -0.00008 0.00014 -0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00004 0.00005 -0.00010 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00005 -0.00001 0.00001 0.00000 0.00018 -0.00005 -0.00001 0.00002 0.00001 -0.00015 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00009 -0.00002 0.00002 -0.00004 -0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00026 0.00026 -0.00017 -0.00012 -0.00035 -0.00031 -0.00048 -0.00063 -0.00031 -0.00045 0.00036 0.00034 0.00018 0.00016 -0.00010 0.00003 -0.00014 -0.00002 -0.00260 -0.00271 -0.00247 -0.00254 -0.00266 -0.00242 -0.00003 -0.00011 0.00012 0.00005 0.00005 0.00008 -0.00010 -0.00007 0.00010 -0.00007 0.00012 -0.00005 0.00036 0.00036 0.00041 0.00034 0.00034 0.00039 0.00045 0.00050 0.00033 0.00038 0.00006 0.00009 0.00018 0.00021 -0.00008 -0.00009 0.00000 -0.00002 0.00114 0.00114 0.00107 0.00106 0.00106 0.00099 -0.00045 -0.00049 -0.00029 -0.00033 0.00004 0.00006 0.00001 0.00003 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 3.73010 2.40632 2.30659 2.65123 2.76422 2.67544 2.63710 2.86045 2.68775 2.66717 2.60265 2.85681 2.83095 2.78452 2.68055 2.86671 2.76657 2.06593 2.08699 2.08679 2.07369 2.66782 2.07053 2.08805 2.08010 2.08844 2.67051 2.07132 2.09066 2.08960 2.08314 2.67132 2.06872 2.06982 2.08596 2.11946 2.07716 2.08810 2.03297 2.16074 2.08306 2.07570 2.12438 2.08687 2.05829 2.13800 2.13273 2.14143 2.00892 2.04703 2.12120 2.11495 2.15945 2.08887 2.03477 2.16232 2.14300 1.97774 1.92837 1.95134 1.93512 1.87201 1.89758 1.87708 2.09387 2.08178 2.10753 1.95316 1.90722 1.95505 1.89006 1.86534 1.89077 2.12113 2.07356 2.08850 1.95274 1.95221 1.93591 1.85383 1.88029 1.88485 2.08345 2.09590 2.10383 2.09651 2.09090 2.09577 2.04870 1.95473 2.27165 -3.09403 0.10164 0.00977 -3.07774 1.50637 -1.64509 -1.59836 1.53337 0.01986 -3.12939 3.12385 -0.02540 -0.05764 3.09990 3.02569 -0.09995 0.93857 -1.14499 3.04366 -2.14645 2.05317 -0.04136 3.13430 -0.00633 0.00285 -3.13778 -3.13558 0.00947 -0.00409 3.14095 -0.00122 3.12542 -3.13479 -0.00815 -1.08805 3.10185 1.00648 2.04564 -0.04764 -2.14301 -3.08780 0.07090 0.03897 -3.08552 -1.00372 2.28027 2.15278 -0.84642 0.00043 -3.14096 3.14106 -0.00033 -1.10683 0.97072 3.07627 2.03577 -2.16987 -0.06433 3.11714 -0.04134 -0.00993 3.11478 0.00196 -3.13895 3.14005 -0.00086 -0.00246 3.13996 3.13893 -0.00183 0.00124 -3.14119 -3.14103 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005078 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 11 19 5 6 7 8 12 9 13 10 14 11 19 15 16 11 20 21 22 23 17 24 25 26 27 18 28 29 30 31 18 32 33 1.9736 1.2733 1.2206 1.4029 1.4628 1.4158 1.3955 1.5137 1.4223 1.4114 1.3773 1.5118 1.4981 1.4735 1.4185 1.517 1.464 1.0932 1.1044 1.1043 1.0973 1.4118 1.0957 1.1049 1.1007 1.1051 1.4132 1.0961 1.1063 1.1058 1.1023 1.4136 1.0947 1.0953 -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 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 5 5 6 4 4 8 4 4 9 4 4 10 5 5 11 6 6 15 7 7 11 2 2 8 5 5 5 21 21 22 6 6 17 7 7 7 25 25 26 9 9 18 9 9 9 29 29 30 13 13 18 15 15 17 1 1 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 8 12 12 9 13 13 10 14 14 11 19 19 15 16 16 11 20 20 8 10 10 21 22 23 22 23 23 17 24 24 25 26 27 26 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 3 8 8 119.5107 121.4352 119.0197 119.644 116.4726 123.8051 119.351 118.9296 121.7171 119.5673 117.9352 122.4959 122.1932 122.7007 115.1004 117.286 121.5359 121.178 123.7301 119.6781 116.5867 123.8923 122.7843 113.3158 110.4774 111.8066 110.8748 107.2574 108.7229 107.5575 119.9703 119.277 120.7524 111.9051 109.2754 112.0149 108.2943 106.8759 108.3361 121.5317 118.8069 119.6614 111.8783 111.8542 110.9183 106.2186 107.7328 107.9974 119.3733 120.0853 120.5414 120.1212 119.799 120.0798 117.3823 112.013 130.1411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 4 8 8 8 4 4 13 13 4 4 9 9 4 4 14 14 4 4 4 10 10 10 5 5 19 19 5 5 11 11 6 6 16 16 6 6 6 15 15 15 7 7 20 20 6 6 24 24 9 9 28 28 13 13 32 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 16 16 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 9 13 9 13 10 14 10 14 11 19 11 19 21 22 23 21 22 23 15 16 15 16 17 24 17 24 11 20 11 20 25 26 27 25 26 27 2 10 2 10 1 3 1 3 18 28 18 28 29 30 31 29 30 31 2 8 2 8 18 32 18 32 17 33 17 33 15 33 15 -177.2653 5.8306 0.5803 -176.3238 86.3362 -94.2207 -91.5618 87.8814 1.1172 -179.3207 178.9732 -1.4647 -3.297 177.6096 173.3676 -5.7258 53.9249 -65.4482 174.5305 -122.8368 117.7901 -2.2312 179.5837 -0.3568 0.1566 -179.7839 -179.6579 0.5382 -0.2285 179.9676 -0.0753 179.0772 -179.6166 -0.4641 -62.3614 177.7023 57.6439 117.1871 -2.7493 -122.8077 -176.9438 4.0337 2.2137 -176.8087 -57.5128 130.6444 123.3344 -48.5084 0.0288 -179.9587 179.9696 -0.018 -63.4817 55.5529 176.196 116.5801 -124.3853 -3.7422 178.6246 -2.3406 -0.552 178.4828 0.1102 -179.8519 179.9112 -0.0509 -0.1422 179.907 179.8452 -0.1055 0.0711 -179.9783 -179.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102992 0.000000 2.598883 3.155945 0.000000 4.454329 4.081792 4.713927 0.000000 3.180712 3.613642 3.461267 1.402907 0.000000 5.371177 5.537491 5.915868 1.458821 2.480251 0.000000 5.199641 3.586761 5.155761 1.429980 2.463810 2.488313 0.000000 2.694030 2.375689 2.427487 2.405636 1.376440 3.739066 2.822226 0.000000 5.644368 6.305448 6.728329 2.487459 3.314691 1.411979 3.360761 4.536680 0.000000 4.925892 2.359596 4.542591 2.404491 2.817047 3.723797 1.351892 2.471602 4.550002 0.000000 3.784163 1.214092 3.170495 2.868318 2.504333 4.325092 2.484918 1.481679 5.136696 1.468558 0.000000 3.103008 4.887527 3.802242 2.475275 1.489940 2.828708 3.805657 2.513358 3.424410 4.304751 3.887056 0.000000 6.356457 6.384158 6.540707 2.459401 3.354768 1.403832 3.309736 4.593790 2.456548 4.540195 5.185456 3.471987 0.000000 6.611535 4.863904 6.631897 2.488418 3.793294 2.811206 1.490394 4.309326 3.479688 2.505138 3.873000 4.958054 3.353264 0.000000 6.829292 7.690264 7.964419 3.756614 4.573239 2.413073 4.598179 5.863031 1.404736 5.860724 6.508772 4.409959 2.802629 4.425451 0.000000 5.106103 5.961513 6.594106 2.920143 3.473140 2.530959 3.570392 4.417138 1.489556 4.477420 4.919040 3.729513 3.824769 3.883205 2.515391 0.000000 7.419282 7.749564 7.804784 3.739475 4.601623 2.416046 4.560768 5.904215 2.825559 5.850404 6.543236 4.448064 1.394655 4.328933 2.426222 4.315107 0.000000 7.623403 8.318206 8.437221 4.240770 5.095981 2.782158 5.085317 6.438328 2.435962 6.407204 7.106608 4.842493 2.419412 4.783365 1.395714 3.800759 1.399942 0.000000 1.835336 2.805750 1.184080 3.752398 2.470873 4.950309 4.277153 1.455684 5.651461 3.795084 2.493586 2.936419 5.737657 5.764938 6.921449 5.430176 6.988014 7.501760 0.000000 5.811181 2.584797 5.278214 3.412565 3.907219 4.623798 2.138547 3.445375 5.393092 1.091196 2.164960 5.395496 5.366336 2.768602 6.656027 5.265245 6.631240 7.188940 4.648564 0.000000 4.179776 5.742114 4.728539 2.662355 2.188467 2.482081 4.071980 3.406437 3.135017 4.826692 4.663603 1.100345 2.759197 4.979062 3.846443 3.843502 3.555221 4.025437 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97450 1.01097 1.08281 0.92296 1.80158 1.79477 1.79190 0.22745 0.22829 0.22840 0.90730 0.81723 0.78140 0.96383 0.82431 0.75388 1.13241 0.85926 0.96957 0.83876 1.10039 1.30598 1.00990 0.21930 0.41623 0.35502 1.13252 0.85909 0.98720 0.83041 1.09675 1.17156 1.12099 0.21710 0.34356 0.27368 1.15914 0.83101 0.81258 0.80418 0.96370 0.97399 1.15512 0.10893 0.09804 0.41546 1.17441 0.81384 0.76635 0.30649 0.89191 0.88637 0.77563 -0.01336 -0.04674 0.17652 1.17432 0.81386 0.75471 0.40574 0.79568 0.84450 0.94860 -0.08989 0.17852 -0.06423 1.17443 0.81396 0.77085 0.26327 0.96574 0.80056 0.78931 -0.04727 -0.10097 0.19889 1.17420 0.81384 0.74125 0.44885 0.89120 0.90040 0.87277 -0.11680 -0.08573 0.25589 1.17437 0.81385 0.75927 0.37682 0.91590 0.77249 0.90850 -0.11231 0.15519 -0.14131 1.17431 0.81395 0.74663 0.57561 0.91108 0.94103 0.79894 0.03014 0.23889 0.25459 1.17444 0.81383 0.78721 0.24615 0.89434 0.90737 0.74830 0.07645 0.03505 0.16405 1.17412 0.81424 0.71994 0.73098 0.94993 0.87041 0.94023 0.24366 0.14532 0.23289 1.17436 0.81399 0.75399 0.52661 0.92121 0.77810 0.93169 0.06093 0.23626 0.16733 1.17414 0.81424 0.72243 0.73515 0.90698 0.91311 0.93587 0.17565 0.20739 0.22021 1.17437 0.81400 0.75347 0.55089 0.90903 0.77853 0.94050 0.09619 0.23496 0.16599 1.17413 0.81426 0.72119 0.73881 0.93387 0.93515 0.88828 0.23667 0.22984 0.16539 1.17438 0.81412 0.75484 0.52758 0.91089 0.77406 0.94015 0.02804 0.21054 0.09695 1.17440 0.81411 0.75714 0.53020 0.93529 0.76521 0.91730 0.14362 0.21932 -0.03095 1.17461 0.81362 0.78373 0.61036 0.86702 0.81580 0.79507 0.14863 0.15002 0.09124 0.51034 0.22583 0.50890 0.22957 0.50229 0.22955 0.50661 0.21976 0.51504 0.21138 0.50810 0.23493 0.50871 0.23799 0.50833 0.24260 0.51748 0.23475 0.50858 0.23798 0.50919 0.24340 0.51202 0.24840 0.51699 0.24092 0.51697 0.24498 10.8301 0.2459 0.0802 10.8332 -141.6056 -116.7526 -112.2126 -0.3638 0.3123 -0.2908 -18.0820 6.7710 11.3110 -0.3638 0.3123 -0.2908 243.8436 71.0471 31.4429 37.6633 -6.7036 6.4364 41.8040 12.8751 13.4411 3.6278 -5103.4146 -1595.7030 -738.9048 -216.3895 8.4931 -128.0227 -91.7822 -51.1224 -70.3101 -1215.4812 -893.6571 -415.6371 -10.3248 -35.8091 -63.4464 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 0 261.61899999999986 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381719 0.000000 2.757023 2.966610 0.000000 4.616706 4.161924 4.793674 0.000000 3.350065 3.703646 3.572591 1.402921 0.000000 5.515441 5.624453 6.029389 1.462753 2.475789 0.000000 5.364889 3.664112 5.169811 1.415813 2.458563 2.480623 0.000000 2.871671 2.448098 2.445437 2.419146 1.395498 3.754014 2.831571 0.000000 5.755927 6.434567 6.832505 2.490418 3.310918 1.422318 3.355197 4.552532 0.000000 5.105075 2.404882 4.479542 2.413655 2.827180 3.742083 1.377254 2.474637 4.579819 0.000000 4.004015 1.273325 3.069231 2.888849 2.533660 4.351375 2.505866 1.498117 5.187639 1.464003 0.000000 3.298847 5.009288 4.025773 2.480501 1.513733 2.802617 3.806935 2.566976 3.414295 4.335183 3.946358 0.000000 6.511502 6.434182 6.689223 2.475686 3.359244 1.411389 3.311742 4.614626 2.475022 4.555151 5.194090 3.427828 0.000000 6.786634 4.938410 6.670723 2.509077 3.816958 2.834402 1.511786 4.341512 3.486979 2.533676 3.902240 4.980662 3.394530 0.000000 6.938795 7.823801 8.098994 3.769752 4.578265 2.425873 4.602963 5.889202 1.418475 5.900041 6.566004 4.391968 2.815239 4.441022 0.000000 5.192692 6.128629 6.659089 2.932811 3.480642 2.565421 3.571006 4.434677 1.517012 4.514546 4.992794 3.766040 3.868627 3.882325 2.557619 0.000000 7.575228 7.826835 7.982727 3.773879 4.622869 2.444547 4.582497 5.943082 2.864413 5.888061 6.576223 4.413509 1.411753 4.382432 2.449545 4.381424 0.000000 7.758686 8.434225 8.609272 4.272822 5.116558 2.810192 5.107333 6.479394 2.470988 6.455557 7.161331 4.818554 2.439057 4.825456 1.413175 3.862984 1.413591 0.000000 1.973636 2.847150 1.220631 3.790932 2.518019 4.992540 4.303302 1.473501 5.685708 3.804556 2.507670 3.036370 5.793965 5.813752 6.968731 5.451939 7.060729 7.570624 0.000000 6.008134 2.644415 5.211230 3.406946 3.920413 4.619781 2.140799 3.467130 5.399874 1.093247 2.184290 5.427720 5.356376 2.750058 6.669496 5.282409 6.640569 7.208952 4.679596 0.000000 4.326727 5.645012 4.677243 2.737767 2.163513 2.704056 4.079623 3.298453 3.527032 4.770406 4.551849 1.104402 2.848070 5.074985 4.260660 4.277181 3.738369 4.356526 3.845454 5.832883 0.000000 3.463778 5.697129 4.830002 2.838535 2.180067 2.796573 4.194245 3.285759 2.919068 4.866500 4.607954 1.104271 3.603409 5.212007 3.790263 3.113492 4.346219 4.420169 3.743380 5.941443 1.778403 0.000000 2.681221 5.038153 3.414208 3.404894 2.163164 3.892807 4.612114 2.684849 4.462706 4.883515 4.174129 1.097329 4.457079 5.906969 5.418716 4.644050 5.422208 5.840979 2.575110 5.961708 1.789371 1.776126 0.000000 6.647192 6.139279 6.375857 2.674575 3.414169 2.169111 3.337067 4.490564 3.457274 4.400837 4.975246 3.603592 1.095679 3.537571 3.910740 4.733899 2.185278 3.439212 5.637229 5.159170 2.901859 4.077015 4.507006 0.000000 7.388130 5.594076 7.110279 2.849538 4.182375 2.845043 2.180090 4.853916 3.697466 3.253464 4.540306 5.170590 2.911117 1.104946 4.407958 4.463892 3.795692 4.458495 6.311669 3.492750 5.024660 5.470656 6.133584 2.905188 0.000000 7.364388 4.904948 7.050759 3.418331 4.599239 3.922599 2.143775 4.853747 4.515854 2.618467 4.082074 5.891975 4.452625 1.100735 5.463112 4.719230 5.421378 5.863543 6.292700 2.371246 6.046222 6.171104 6.746023 4.481483 1.787760 0.000000 6.960112 5.641513 7.256242 2.819071 4.154810 2.761148 2.181604 4.838270 2.943728 3.285749 4.567913 5.159351 3.498867 1.105146 3.783706 3.220930 4.240013 4.356928 6.280848 3.550118 5.308299 5.154498 6.147872 3.952908 1.775173 1.788392 0.000000 7.399204 8.560497 8.835897 4.655438 5.390298 3.420754 5.429840 6.651070 2.170685 6.679491 7.330608 5.152553 3.911323 5.217146 1.096096 2.752756 3.439991 2.175220 7.665231 7.413644 5.135692 4.384858 6.115039 5.006834 5.290314 6.168734 4.407396 0.000000 4.175827 5.741244 5.903283 2.972274 3.042308 2.925434 3.802406 3.889602 2.185426 4.523896 4.667449 3.165746 4.255700 4.484859 3.276679 1.106327 4.903573 4.504688 4.682676 5.396699 3.892905 2.432822 3.873911 5.011662 5.101637 5.302402 4.022383 3.491737 0.000000 5.359441 5.576246 6.581800 2.862664 3.572699 2.873651 3.047646 4.280334 2.184690 3.863881 4.508767 4.261098 4.218032 3.265110 3.320285 1.105757 4.901407 4.536287 5.414107 4.482609 4.828831 3.824170 5.113430 4.955979 4.054288 3.928257 2.587105 3.565093 1.769185 0.000000 5.931199 7.135034 7.637518 4.018949 4.547386 3.473797 4.599660 5.486384 2.170397 5.540041 6.039266 4.672481 4.644534 4.717409 2.652324 1.102347 4.883858 4.063301 6.420183 6.237246 5.152340 3.864858 5.503388 5.603740 5.273561 5.499208 3.888386 2.385188 1.783824 1.786365 0.000000 8.423934 8.552648 8.633278 4.651349 5.446507 3.437123 5.388939 6.723605 3.959130 6.649404 7.334566 5.175546 2.177364 5.120783 3.444618 5.476141 1.094719 2.183893 7.801029 7.356382 4.345212 5.213039 6.110550 2.520784 4.360350 6.095226 5.085872 4.347590 5.978266 5.976033 5.958816 0.000000 8.719793 9.529447 9.649743 5.368112 6.186017 3.905457 6.175363 7.558119 3.456844 7.532663 8.256575 5.785965 3.434102 5.789272 2.176045 4.732893 2.179438 1.095297 8.614215 8.257796 5.274010 5.325191 6.765882 4.350271 5.364304 6.787691 5.261148 2.499922 5.393258 5.441240 4.738355 2.518858 0.000000 0.5878345 0.2313690 0.1961379 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9701 LenP2D= 31730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.68961612699 -1242.83826718915 0.851348937836 -1243.69487595838 -0.856608769231 -1244.04402323713 -0.349147278749 -1244.10456524859 -0.060542011462 -1244.13651238528 -0.031947136684 -1244.13939312846 -0.002880743189 -1244.14013037558 -0.000737247115 -1244.14041181029 -0.000281434711 -1244.14044026537 -0.000028455084 -1244.14045047147 -0.000010206099 -1244.14036685867 0.000083612800 -1244.14036660823 0.000000250439 -1244.14036734292 -0.000000734688 -1244.14036748396 -0.000000141036 -1244.14036753322 -0.000000049263 -1244.14036753648 -0.000000003258 -1244.14036753653 -0.000000000056 -1244.14036753661 -0.000000000074 -1244.14036753664 -0.000000000030 -1244.14036754 20 1.239992141364e+03 -5.990957439973e+03 1.970980622572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26089620e+00 9.67291172e-02 3.15700613e-02 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 17 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 1 -0.002439747 -0.024798731 -0.034285974 -0.084291969 0.026284701 -0.008488803 -0.055970662 0.000476792 0.050834863 -0.002747526 0.006333311 -0.003042140 0.010682307 0.006400362 0.003513057 -0.006972357 0.002212373 0.003802231 0.015788559 -0.016622274 0.001788065 0.001422829 0.015910341 0.002732298 -0.000677644 0.000313110 0.000382206 -0.020599887 0.003977166 -0.001287854 0.072567295 -0.019229548 0.009101666 0.005940352 -0.020384224 0.002091455 -0.005937846 0.002774891 0.002603396 0.009386194 0.011473235 0.000002202 0.002885093 -0.001510614 -0.005582167 -0.008969599 0.000555530 -0.012531369 0.008079299 -0.001043310 0.010234588 0.012281231 -0.003428272 0.001988583 0.044454329 0.004627754 -0.023909533 0.002728080 0.002345298 -0.000230516 0.001447453 0.004529945 0.000127251 0.000489986 0.000690343 0.000477470 -0.001087397 0.002988839 -0.001542212 -0.002642994 0.000763360 0.001548925 0.001994045 -0.001315911 0.001416093 -0.003865253 -0.001499396 -0.000134298 0.002183077 -0.001761329 -0.001197062 0.000805135 -0.000547877 -0.003263131 -0.002904465 -0.001034139 -0.000201226 -0.002466009 0.002476088 -0.000061995 0.003720069 -0.000960006 -0.000126586 0.001709758 -0.000133640 0.003070856 0.003008263 -0.000864171 0.000169662 0.084291969 0.016422836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.15925464484 -1244.15926761202 -0.000012967182 -1244.15926714451 0.000000467511 -1244.15926767346 -0.000000528950 -1244.15926768975 -0.000000016292 -1244.15926769179 -0.000000002037 -1244.15926769205 -0.000000000266 -1244.15926769208 -0.000000000022 -1244.15926769218 -0.000000000101 -1244.15926769 9 1.238971560488e+03 -5.945451665466e+03 1.948815392828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 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 -100.675059 -18.804420 -18.726539 -14.091913 -10.042110 -9.998603 -9.986449 -9.981912 -9.981203 -9.955977 -9.944537 -9.943659 -9.941300 -9.940907 -9.939164 -9.925655 -9.920775 -9.920720 -9.919121 -9.153710 -6.977601 -6.967688 -6.966065 -1.007575 -0.940980 -0.922459 -0.816969 -0.774487 -0.757114 -0.734972 -0.726144 -0.700734 -0.686390 -0.663512 -0.652523 -0.605169 -0.594477 -0.573577 -0.547445 -0.535019 -0.502624 -0.479820 -0.464778 -0.459885 -0.428982 -0.422652 -0.418256 -0.413891 -0.410857 -0.401611 -0.400005 -0.398182 -0.393653 -0.384092 -0.378711 -0.372746 -0.370623 -0.359597 -0.353020 -0.345880 -0.343081 -0.341459 -0.329922 -0.318896 -0.266240 -0.263690 -0.257004 -0.254374 -0.252928 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67506 -18.80442 -18.72654 -14.09191 -10.04211 -9.99860 -9.98645 -9.98191 -9.98120 -9.95598 -9.94454 -9.94366 -9.94130 -9.94091 -9.93916 -9.92565 -9.92077 -9.92072 -9.91912 -9.15371 -6.97760 -6.96769 -6.96606 -1.00757 -0.94098 -0.92246 -0.81697 -0.77449 -0.75711 -0.73497 -0.72614 -0.70073 -0.68639 -0.66351 -0.65252 -0.60517 -0.59448 -0.57358 -0.54744 -0.53502 -0.50262 -0.47982 -0.46478 -0.45988 -0.42898 -0.42265 -0.41826 -0.41389 -0.41086 -0.40161 -0.40000 -0.39818 -0.39365 -0.38409 -0.37871 -0.37275 -0.37062 -0.35960 -0.35302 -0.34588 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22400 0.97463 1.01152 1.08088 0.93388 1.80163 1.79401 1.79124 0.22786 0.22893 0.22920 0.90315 0.80061 0.76426 0.98893 0.85542 0.79938 1.13254 0.85915 0.97538 0.86546 1.06360 1.29309 1.00821 0.24168 0.42685 0.37090 1.13262 0.85900 0.99281 0.85360 1.10505 1.15029 1.09385 0.21743 0.35403 0.29565 1.15914 0.83100 0.81464 0.79888 0.96757 0.97977 1.14686 0.11313 0.08297 0.40888 1.17446 0.81384 0.76686 0.34818 0.88510 0.88051 0.76369 0.01105 -0.05773 0.17773 1.17434 0.81386 0.75477 0.41153 0.79015 0.84434 0.94456 -0.10343 0.17104 -0.05449 1.17446 0.81398 0.76999 0.29184 0.95665 0.80215 0.78122 -0.03770 -0.08754 0.20042 1.17427 0.81388 0.74214 0.48470 0.88425 0.88413 0.86327 -0.13692 -0.09771 0.26538 1.17442 0.81387 0.75727 0.40604 0.90677 0.76740 0.89898 -0.10663 0.16917 -0.13847 1.17434 0.81398 0.74763 0.57456 0.89878 0.94120 0.79493 0.01816 0.22853 0.25731 1.17452 0.81387 0.78406 0.29099 0.88072 0.89238 0.73631 0.05918 0.03834 0.18096 1.17415 0.81420 0.72219 0.73475 0.95346 0.86184 0.93294 0.22930 0.14352 0.21440 1.17439 0.81401 0.75371 0.53477 0.91431 0.77653 0.92596 0.06164 0.23801 0.16130 1.17416 0.81426 0.72292 0.73596 0.90237 0.90608 0.93461 0.17079 0.19930 0.21955 1.17440 0.81403 0.75337 0.56149 0.90125 0.77381 0.93460 0.08758 0.23646 0.16000 1.17417 0.81428 0.72066 0.74465 0.92976 0.93293 0.87703 0.22883 0.22962 0.16243 1.17441 0.81415 0.75480 0.54133 0.90242 0.76909 0.93554 0.03322 0.21359 0.09468 1.17443 0.81413 0.75724 0.54124 0.93066 0.76108 0.90837 0.14127 0.22193 -0.02598 1.17478 0.81365 0.78332 0.65098 0.86425 0.77640 0.75115 0.12587 0.14668 0.10716 0.50921 0.22964 0.50656 0.23777 0.50610 0.23592 0.50715 0.21819 0.51301 0.21843 0.50650 0.23737 0.50924 0.24105 0.50672 0.24540 0.51493 0.24193 0.50657 0.23821 0.50738 0.24771 0.51048 0.25320 0.51425 0.24526 0.51447 0.24860 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 Cl 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 H -0.153385 -0.236855 -0.054316 -0.302849 0.236309 0.253321 0.334521 0.122613 0.351198 -0.449424 0.148665 -0.780748 -0.354633 -0.779991 -0.396986 -0.814364 -0.233225 -0.224367 -0.194238 0.261150 0.255676 0.257974 0.274657 0.268564 0.256131 0.249712 0.247875 0.243137 0.255218 0.244912 0.236325 0.240494 0.236929 0.00000 4.64426170e+00 2.47092651e-01 1.15069508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.8045 0.6280 0.2925 11.8248 -144.6174 -118.3432 -112.2281 -1.1717 0.1640 -2.2783 -19.5545 6.7197 12.8349 -1.1717 0.1640 -2.2783 272.7843 79.9253 35.1052 44.4919 -6.3520 6.5859 45.5092 14.7287 15.2558 10.5559 -5304.1021 -1661.1346 -763.6718 -226.2368 16.9234 -139.7532 -125.7840 -55.9521 -99.5018 -1263.0212 -916.5408 -432.8066 -43.6427 -40.7522 -67.8799 0 -1244.1592677 8.214E-9 2.027E-5 -14.538306,4.9959076,9.5423984,-0.8711221,0.1219535,-1.6938423 C01 [X(C15H14Cl1N1O2)] 4.6442617 0.2470927 0.1150695 @ 0.000019444 -0.000038895 -0.000059523 -0.000011694 0.000000862 -0.000014740 0.000012426 -0.000010550 -0.000018267 0.000019684 0.000027690 0.000018187 -0.000011505 -0.000047346 -0.000025528 -0.000003321 -0.000001234 -0.000003613 0.000001162 0.000018148 -0.000012402 0.000049986 -0.000012266 -0.000034951 -0.000009298 0.000019972 -0.000008733 0.000041915 0.000001017 -0.000022544 -0.000024567 -0.000007470 0.000026473 -0.000038114 0.000036756 0.000011022 0.000001284 0.000003355 0.000005577 -0.000016020 -0.000032250 0.000008717 0.000014018 0.000009178 0.000001919 0.000013373 -0.000023770 0.000031413 -0.000004378 0.000004305 0.000014292 0.000006826 0.000002292 -0.000002062 -0.000050825 0.000045025 0.000092519 -0.000017119 -0.000002827 -0.000004130 0.000006218 -0.000008391 -0.000002209 0.000004299 -0.000002613 -0.000002924 -0.000006380 -0.000007340 0.000005915 -0.000003192 0.000003501 0.000000793 0.000002462 0.000004278 -0.000002098 0.000002094 0.000006396 -0.000002140 0.000000986 0.000006084 -0.000007925 -0.000000153 -0.000001807 0.000004124 -0.000010921 0.000005125 -0.000000811 0.000006885 0.000007321 -0.000009324 0.000001346 -0.000008953 -0.000002252 0.000001101 0.000002748 0.000005159 0.000001978 0.000001660 0.000010068 261.61899999999986 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292959 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7633.inp" -scrdir="/scratch/" chk=000292959-Freq.chk nprocshared=4 mem=3GB #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 000292959 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 35 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 1 34.9688527 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 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000050 0.068980 0.014853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.917472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.5054465236 226 524 226 72 72 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 33 33 33 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 0 261.61899999999986 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381719 0.000000 2.757022 2.966610 0.000000 4.616706 4.161924 4.793674 0.000000 3.350066 3.703646 3.572591 1.402920 0.000000 5.515441 5.624453 6.029390 1.462754 2.475790 0.000000 5.364889 3.664112 5.169812 1.415814 2.458563 2.480624 0.000000 2.871671 2.448098 2.445437 2.419145 1.395498 3.754014 2.831571 0.000000 5.755927 6.434567 6.832505 2.490418 3.310918 1.422317 3.355197 4.552532 0.000000 5.105075 2.404881 4.479542 2.413655 2.827180 3.742084 1.377254 2.474637 4.579818 0.000000 4.004015 1.273324 3.069230 2.888849 2.533660 4.351376 2.505867 1.498117 5.187638 1.464003 0.000000 3.298848 5.009288 4.025773 2.480501 1.513733 2.802617 3.806935 2.566976 3.414294 4.335183 3.946358 0.000000 6.511501 6.434182 6.689224 2.475686 3.359244 1.411389 3.311742 4.614625 2.475021 4.555152 5.194090 3.427827 0.000000 6.786634 4.938410 6.670723 2.509077 3.816957 2.834402 1.511786 4.341512 3.486979 2.533676 3.902240 4.980662 3.394530 0.000000 6.938795 7.823801 8.098994 3.769753 4.578265 2.425873 4.602963 5.889202 1.418476 5.900042 6.566005 4.391968 2.815238 4.441022 0.000000 5.192692 6.128628 6.659089 2.932811 3.480642 2.565421 3.571005 4.434676 1.517012 4.514546 4.992794 3.766040 3.868627 3.882325 2.557619 0.000000 7.575229 7.826835 7.982728 3.773880 4.622869 2.444546 4.582497 5.943082 2.864413 5.888061 6.576223 4.413509 1.411753 4.382432 2.449544 4.381423 0.000000 7.758687 8.434225 8.609272 4.272822 5.116558 2.810192 5.107333 6.479394 2.470988 6.455558 7.161332 4.818555 2.439057 4.825455 1.413175 3.862984 1.413591 0.000000 1.973636 2.847150 1.220632 3.790932 2.518019 4.992540 4.303302 1.473501 5.685707 3.804556 2.507670 3.036370 5.793964 5.813751 6.968731 5.451939 7.060729 7.570624 0.000000 6.008134 2.644415 5.211230 3.406946 3.920413 4.619781 2.140799 3.467129 5.399873 1.093246 2.184290 5.427720 5.356376 2.750057 6.669496 5.282408 6.640569 7.208952 4.679596 0.000000 4.326727 5.645012 4.677243 2.737768 2.163513 2.704056 4.079624 3.298454 3.527031 4.770407 4.551849 1.104402 2.848070 5.074985 4.260660 4.277181 3.738369 4.356526 3.845453 5.832883 0.000000 3.463779 5.697129 4.830002 2.838535 2.180067 2.796573 4.194245 3.285759 2.919068 4.866500 4.607955 1.104271 3.603408 5.212007 3.790263 3.113492 4.346219 4.420169 3.743380 5.941443 1.778403 0.000000 2.681221 5.038153 3.414208 3.404894 2.163165 3.892807 4.612114 2.684849 4.462706 4.883515 4.174129 1.097329 4.457079 5.906969 5.418716 4.644051 5.422209 5.840980 2.575109 5.961708 1.789372 1.776126 0.000000 6.647192 6.139279 6.375857 2.674575 3.414168 2.169110 3.337067 4.490564 3.457273 4.400837 4.975246 3.603591 1.095680 3.537571 3.910740 4.733899 2.185278 3.439212 5.637228 5.159170 2.901859 4.077015 4.507006 0.000000 7.388130 5.594076 7.110279 2.849538 4.182374 2.845043 2.180090 4.853916 3.697466 3.253464 4.540306 5.170590 2.911118 1.104946 4.407958 4.463891 3.795692 4.458495 6.311668 3.492750 5.024660 5.470656 6.133585 2.905188 0.000000 7.364388 4.904948 7.050759 3.418331 4.599239 3.922599 2.143774 4.853746 4.515854 2.618467 4.082074 5.891975 4.452625 1.100735 5.463112 4.719230 5.421378 5.863543 6.292700 2.371246 6.046222 6.171104 6.746023 4.481483 1.787760 0.000000 6.960112 5.641513 7.256242 2.819071 4.154811 2.761149 2.181604 4.838270 2.943727 3.285750 4.567913 5.159351 3.498867 1.105146 3.783706 3.220930 4.240013 4.356928 6.280848 3.550118 5.308299 5.154498 6.147873 3.952908 1.775173 1.788392 0.000000 7.399204 8.560496 8.835897 4.655438 5.390298 3.420753 5.429840 6.651070 2.170685 6.679491 7.330608 5.152552 3.911322 5.217146 1.096096 2.752756 3.439991 2.175220 7.665230 7.413644 5.135692 4.384857 6.115039 5.006834 5.290314 6.168734 4.407396 0.000000 4.175827 5.741244 5.903283 2.972274 3.042308 2.925435 3.802406 3.889602 2.185426 4.523896 4.667449 3.165746 4.255700 4.484860 3.276680 1.106327 4.903574 4.504689 4.682676 5.396699 3.892906 2.432822 3.873911 5.011662 5.101638 5.302402 4.022384 3.491737 0.000000 5.359441 5.576246 6.581800 2.862664 3.572699 2.873652 3.047646 4.280333 2.184690 3.863881 4.508767 4.261098 4.218032 3.265110 3.320286 1.105757 4.901407 4.536287 5.414107 4.482609 4.828832 3.824171 5.113430 4.955979 4.054288 3.928257 2.587106 3.565093 1.769186 0.000000 5.931200 7.135034 7.637518 4.018950 4.547387 3.473797 4.599660 5.486384 2.170397 5.540042 6.039266 4.672481 4.644533 4.717410 2.652324 1.102348 4.883857 4.063301 6.420183 6.237247 5.152341 3.864858 5.503388 5.603740 5.273562 5.499208 3.888387 2.385188 1.783825 1.786366 0.000000 8.423934 8.552648 8.633278 4.651349 5.446507 3.437122 5.388939 6.723605 3.959130 6.649404 7.334566 5.175545 2.177364 5.120782 3.444619 5.476141 1.094719 2.183894 7.801029 7.356381 4.345212 5.213039 6.110551 2.520783 4.360350 6.095226 5.085872 4.347590 5.978267 5.976034 5.958816 0.000000 8.719794 9.529447 9.649744 5.368112 6.186017 3.905457 6.175363 7.558119 3.456844 7.532663 8.256575 5.785965 3.434102 5.789272 2.176045 4.732893 2.179438 1.095297 8.614215 8.257796 5.274011 5.325191 6.765883 4.350271 5.364304 6.787691 5.261147 2.499922 5.393259 5.441241 4.738356 2.518858 0.000000 C15H14ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:16,14,12,18,17,15,13,10,9,7,5,6,11,8,19,1,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33ClO1O1NC3C3C3C3C3C3C3CC3CC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s2s8s10;s5;s6;s7;s9;s9;s13;s15s17;s1s3s8;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5878346 0.2313689 0.1961378 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9701 LenP2D= 31730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.93D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1243.70973863134 -1242.64101760832 1.068721023017 -1243.65957682972 -1.018559221397 -1244.01665982425 -0.357082994537 -1244.11614266044 -0.099482836187 -1244.15245716594 -0.036314505500 -1244.15710197406 -0.004644808120 -1244.15912208824 -0.002020114182 -1244.15941627109 -0.000294182850 -1244.15942457208 -0.000008300992 -1244.15931521566 0.000109356429 -1244.15931376705 0.000001448606 -1244.15931586576 -0.000002098709 -1244.15931591928 -0.000000053519 -1244.15931614129 -0.000000222015 -1244.15931615079 -0.000000009500 -1244.15931615237 -0.000000001574 -1244.15931615245 -0.000000000086 -1244.15931615250 -0.000000000043 -1244.15931615252 -0.000000000023 -1244.15931615 20 1.238971260111e+03 -5.945450951658e+03 1.948814928871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857994. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.93D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.09D+02 2.86D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.23D+00 1.49D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D-03 4.26D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.04D-07 2.96D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.76D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.35D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.233 15.462 170.639 5.274 -7.734 140.424 497.409 74.669 325.105 2.041 -39.690 286.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2721.300S 2018-04-24T12:23:48.000+02:00 -100.67507 -18.80442 -18.72655 -14.09192 -10.04211 -9.99860 -9.98645 -9.98192 -9.98121 -9.95598 -9.94454 -9.94366 -9.94131 -9.94091 -9.93917 -9.92565 -9.92078 -9.92072 -9.91913 -9.15372 -6.97761 -6.96770 -6.96608 -1.00758 -0.94098 -0.92246 -0.81697 -0.77449 -0.75712 -0.73498 -0.72615 -0.70074 -0.68639 -0.66351 -0.65252 -0.60517 -0.59448 -0.57358 -0.54745 -0.53502 -0.50263 -0.47982 -0.46478 -0.45989 -0.42898 -0.42265 -0.41826 -0.41389 -0.41086 -0.40161 -0.40001 -0.39818 -0.39365 -0.38409 -0.37871 -0.37275 -0.37062 -0.35960 -0.35302 -0.34588 -0.34308 -0.34146 -0.32992 -0.31890 -0.26625 -0.26369 -0.25701 -0.25438 -0.25293 -0.24180 -0.20858 -0.18890 -0.10073 -0.07861 -0.07239 -0.06996 -0.06094 -0.01662 0.05005 0.05378 0.05538 0.07229 0.07740 0.08737 0.09039 0.09752 0.10549 0.11154 0.11460 0.11875 0.12278 0.13218 0.14143 0.14569 0.15109 0.15626 0.16288 0.16895 0.17441 0.18598 0.18960 0.19814 0.20256 0.20824 0.21221 0.21900 0.22727 0.23969 0.24659 0.25300 0.25628 0.27325 0.28080 0.28580 0.28845 0.30098 0.30637 0.31544 0.32342 0.33094 0.33420 0.33893 0.34087 0.35210 0.35672 0.36150 0.37431 0.37956 0.38949 0.39081 0.40177 0.40820 0.41730 0.42365 0.42685 0.43908 0.44506 0.45157 0.45863 0.46146 0.48287 0.49084 0.49414 0.51163 0.52030 0.53304 0.55018 0.55533 0.56428 0.57065 0.58595 0.60061 0.62488 0.62610 0.63332 0.65332 0.66428 0.68519 0.70481 0.70777 0.71904 0.72417 0.76893 0.78258 0.79080 0.80161 0.81779 0.83482 0.84906 0.86553 0.88161 0.89140 0.90952 0.91633 0.92495 0.96254 0.97008 0.98723 0.99570 1.02322 1.05211 1.06760 1.07666 1.08966 1.09216 1.10788 1.11552 1.11655 1.14493 1.15862 1.16797 1.18506 1.19143 1.20320 1.26919 1.28383 1.31137 1.32088 1.33337 1.45352 1.51573 1.62970 1.72614 5.91169 5.94737 5.95231 8.73511 22.26598 22.36228 22.47366 22.51390 22.52436 22.54651 22.56543 22.60312 22.61275 22.62184 22.64653 22.65387 22.68925 22.72867 22.75349 31.52288 41.48768 41.58225 217.61371 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 Cl 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 H -0.153431 -0.236853 -0.054305 -0.302854 0.236341 0.253188 0.334446 0.122513 0.351017 -0.449344 0.148747 -0.780742 -0.354498 -0.779949 -0.396943 -0.814296 -0.233236 -0.224331 -0.194203 0.261140 0.255662 0.257968 0.274644 0.268552 0.256136 0.249703 0.247894 0.243131 0.255219 0.244919 0.236338 0.240499 0.236930 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 Cl O O N C C C C C C C C C C C C C C C -0.153431 -0.236853 -0.054305 -0.302854 0.236341 0.253188 0.334446 0.122513 0.351017 -0.188204 0.148747 0.007532 -0.085946 -0.026218 -0.153812 -0.077819 0.007263 0.012598 -0.194203 0.00000 -4.64842424e+00 -1.87142527e-01 -2.44704554e-02 2.49233438e+02 1.54620075e+01 1.70638571e+02 5.27412547e+00 -7.73421421e+00 1.40423738e+02 -4.9033 -0.0016 -0.0008 0.0001 5.8519 7.9439 34.1897 42.8090 52.3789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1632 42.7876 52.3602 66.9755 76.6542 102.9820 127.9495 140.2781 153.2702 164.1332 191.4444 198.7263 211.3399 241.5353 275.3092 315.7256 322.3803 337.6464 356.3843 370.2846 420.7803 453.1138 462.1503 504.7778 516.3603 533.4399 543.7614 571.5220 580.6064 589.7920 635.5045 650.1266 701.4144 734.5910 753.8264 772.5410 785.0165 814.6759 869.7193 879.1395 955.5965 966.1738 972.3162 988.1338 997.2671 1037.5204 1042.8464 1044.6877 1046.3700 1050.4949 1071.1292 1108.1441 1137.2652 1176.6707 1198.6405 1212.8615 1224.1059 1273.9328 1283.7893 1335.0528 1369.1303 1387.4873 1406.0088 1410.8997 1417.0159 1433.8785 1455.1852 1461.1642 1462.6533 1464.8009 1470.8753 1474.1057 1486.0457 1552.2498 1555.7006 1586.8011 1611.9030 1651.7350 1755.7670 2982.7101 2991.5638 3002.3128 3056.3859 3068.8208 3077.4244 3095.8077 3113.0323 3130.7753 3137.6938 3141.4074 3151.2771 3170.4241 3174.6048 6.5520 6.5594 8.8064 4.8550 3.7904 1.0550 1.7180 3.6076 2.1773 3.1443 2.6729 1.8921 2.1050 4.3937 6.5302 3.6478 3.6243 4.7646 5.7365 4.1472 7.4087 4.0473 3.0869 5.3833 4.5115 5.3865 4.2350 4.8254 5.4288 5.0475 6.0502 4.8372 5.7326 2.5582 3.3969 2.0560 3.2624 3.8353 1.5016 1.3018 1.5263 2.7173 2.5969 1.6902 1.3299 1.6672 1.9387 1.6048 1.5953 1.5150 2.2702 2.9187 2.3221 1.0620 2.9644 2.4836 3.1825 3.2121 1.5723 3.3062 8.2383 6.1793 1.2385 1.2346 1.2160 2.0218 1.1608 1.0549 1.0882 1.0795 1.0473 1.3113 2.0843 7.6520 5.9698 6.3726 6.6364 7.4234 13.0048 1.0385 1.0383 1.0400 1.0964 1.0972 1.0971 1.0988 1.0987 1.0868 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