Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H 1 2 1 3 2 3 3 3 3 4 4 4 4 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2909,-.4437,1.2566;2.6554,.0116,.2189;3.4542,.4721,-.6958;1.4253,.006,.1171;.1894,.0055,.0126;-.6885,1.0808,.4471;-1.9216,.6659,.1585;-1.8664,-.6852,-.4683;-.6015,-1.0873,-.5589;-.276,1.9729,.8948;-2.8266,1.228,.3527;-2.7254,-1.2544,-.8009;-.1092,-1.9722,-.9346; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 485 RIJ-ON(X) (HFX calculated with O(N)) on functions 485 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H4N2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 64 Dim 143 ENuc 422.9189132342 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.962e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 485 RIJ-ON(X) (HFX calculated with O(N)) on functions 485 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H4N2_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 64 Dim 143 ENuc 422.9093240020 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.960e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 9 7 9 6 7 6 6 6 6 1 1 1 1 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2909,-.4437,1.2566;2.6554,.0116,.2189;3.4542,.4721,-.6958;1.4253,.006,.1171;.1894,.0055,.0126;-.6885,1.0808,.4471;-1.9216,.6659,.1585;-1.8664,-.6852,-.4683;-.6015,-1.0873,-.5589;-.276,1.9729,.8948;-2.8266,1.228,.3527;-2.7254,-1.2544,-.8009;-.1092,-1.9722,-.9346; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2919,-.4364,1.2589;2.6552,.0171,.2211;3.454,.4534,-.7054;1.4251,.0089,.1194;.1892,.0062,.0154;-.6902,1.0804,.4501;-1.9226,.6652,.1592;-1.8655,-.6847,-.4699;-.6002,-1.0856,-.5598;-.2786,1.972,.8996;-2.8281,1.2268,.3526;-2.7237,-1.2541,-.8045;-.1067,-1.9693,-.9366; 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2925,-.4297,1.2613;2.6556,.0102,.2178;3.4531,.4675,-.6996;1.4253,.0032,.1173;.1893,.0021,.0149;-.6879,1.0786,.4492;-1.9212,.6659,.159;-1.8671,-.6843,-.4697;-.6027,-1.0878,-.5601;-.274,1.9694,.8981;-2.8254,1.2296,.3522;-2.7266,-1.2521,-.8037;-.1111,-1.9726,-.9368; 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2947,-.5579,1.1962;2.6548,.0231,.2261;3.4512,.5586,-.6489;1.4251,.0138,.1199;.1895,.0105,.0117;-.6904,1.0903,.4318;-1.9227,.6697,.1486;-1.8652,-.6899,-.4593;-.5999,-1.0925,-.5418;-.279,1.9887,.8679;-2.8285,1.233,.3354;-2.7233,-1.2649,-.7844;-.1063,-1.9826,-.9031; 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.291,-.4462,1.2555;2.6554,.0126,.2193;3.4545,.4763,-.6936;1.4254,.0057,.1162;.1896,.0048,.0113;-.6884,1.0804,.4467;-1.9216,.6663,.158;-1.8668,-.6851,-.4682;-.602,-1.0879,-.5586;-.275,1.9719,.8947;-2.8261,1.2291,.3518;-2.726,-1.2547,-.7996;-.11,-1.9732,-.9334; 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2937,-.4407,1.2558;2.6554,.013,.2191;3.4522,.4745,-.697;1.4252,.004,.1183;.1892,.0016,.0164;-.6884,1.0793,.4482;-1.9214,.6663,.1582;-1.867,-.6847,-.4689;-.6024,-1.0882,-.5585;-.2742,1.9707,.8958;-2.8256,1.2305,.3497;-2.7262,-1.253,-.8028;-.1106,-1.9733,-.9343; -499.985314887841 -499.985294509886 -499.985301607317 -499.984657600403 -499.985314234065 -499.985313055402 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H 0.064317 0.503291 0.065017 0.312937 0.177993 -0.036723 0.034244 0.025378 -0.031911 0.214396 0.228248 0.228371 0.214442 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H 9.0913 6.3543 9.0906 5.3037 7.3928 5.9800 6.1766 6.1789 5.9805 0.6094 0.6157 0.6164 0.6096 9.0000 7.0000 9.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.0913 0.6457 -0.0906 0.6963 -0.3928 0.0200 -0.1766 -0.1789 0.0195 0.3906 0.3843 0.3836 0.3904 1.2333 3.9059 1.2341 3.6896 3.5383 3.3586 3.7066 3.7130 3.3562 0.8250 0.8384 0.8389 0.8252 1.2333 3.9059 1.2341 3.6896 3.5383 3.3586 3.7066 3.7130 3.3562 0.8250 0.8384 0.8389 0.8252 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0404 1.0416 1.7036 1.6372 0.1075 0.8341 0.8138 1.6676 0.8255 1.0730 0.8438 1.6899 0.8443 0.8251 0 1 1 2 1 3 3 4 3 6 4 5 4 8 5 6 5 9 6 7 6 10 7 8 7 11 8 12 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H -0.091309 0.645674 -0.090642 0.696321 -0.392831 0.020041 -0.176646 -0.178945 0.019508 0.390551 0.384291 0.383565 0.390421 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -697.1543 -697.1428 -418.4059 -414.7821 -301.2009 -296.3115 -296.3004 -295.7050 -295.6372 -52.7874 -49.8108 -43.7430 -41.2463 -37.0094 -34.0589 -33.0934 -31.3190 -31.3101 -30.2980 -29.2071 -27.7769 -26.7034 -26.4401 -26.3417 -25.7225 -25.1340 -24.8026 -23.7633 -22.9109 -22.6219 -20.8301 -18.5418 -14.8052 -12.9548 -9.7948 -9.7246 -7.7488 -7.7267 -5.6013 -5.4661 -5.4141 -4.0673 -3.2537 -2.9304 -2.6894 -0.5113 -0.4962 -0.1649 1.5540 2.3325 2.8289 4.5865 4.6323 4.7053 5.4138 5.4541 5.9385 6.7673 6.8135 8.0355 8.2107 8.9372 9.5820 11.6807 11.8181 12.9627 13.0793 14.1543 14.8163 15.3048 15.8755 16.6768 17.1205 17.8725 18.1420 19.8980 20.6441 20.6707 20.7664 21.0546 21.5354 22.1474 22.4061 22.8409 23.2472 23.5670 23.6508 25.0728 25.1283 26.2095 27.2604 27.5137 27.7875 28.7774 30.1289 30.3713 31.2815 31.4045 33.3747 33.7032 34.8985 36.3382 38.3769 38.6814 42.1939 42.5297 44.9203 45.1007 45.1517 45.7429 46.2354 47.8374 48.8848 50.5338 51.1732 51.9784 52.2201 53.5432 53.6271 53.7423 56.2704 58.8168 59.0083 60.4915 63.8931 63.9120 67.5567 69.7868 70.8044 72.5033 73.8266 75.5839 77.5951 80.2731 352.1033 359.4733 371.4219 371.9083 378.0069 512.7456 517.5514 883.6391 885.8160 126.0637064 AuxInfo=1/0/N:7,8,6,9,4,1,3,5,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,5.2/rA:13nFNFC2NC3C3C3C3HHHH/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s6;s7;s8;s9;/rC:3.2922,-.4391,1.2572;2.6554,.0131,.219;3.4533,.4729,-.6969;1.4253,.0045,.1168;.1894,.0025,.0137;-.6883,1.0792,.4484;-1.9214,.6663,.1583;-1.867,-.6846,-.4692;-.6024,-1.0883,-.5587;-.2741,1.97,.8969;-2.8256,1.2301,.3509;-2.7263,-1.253,-.8025;-.1108,-1.9737,-.934; -500.00222529 422.91891323 -922.92113852 -1495.44222007 572.52108155 -996.93658671 496.93436142 2.00617358 32.000004590981 32.000004590981 64.000009181963 -33.513573954582 -2.875897415993 -36.389471370574 -0.006286127 -0.006286081 -0.006286018 -0.006286548 -0.006286044 -0.006286039 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -697.1550 -697.1420 -418.4071 -414.7805 -301.2034 -296.3108 -296.3007 -295.6978 -295.6417 -52.7875 -49.8102 -43.7430 -41.2471 -37.0099 -34.0572 -33.0939 -31.3193 -31.3102 -30.2984 -29.2072 -27.7755 -26.7040 -26.4399 -26.3416 -25.7220 -25.1348 -24.8013 -23.7632 -22.9109 -22.6221 -20.8310 -18.5418 -14.8052 -12.9566 -9.7954 -9.7243 -7.7476 -7.7260 -5.5999 -5.4679 -5.4135 -4.0690 -3.2529 -2.9295 -2.6903 -0.5111 -0.4963 -0.1660 1.5528 2.3293 2.8278 4.5898 4.6311 4.7051 5.4139 5.4548 5.9385 6.7691 6.8129 8.0367 8.2114 8.9375 9.5820 11.6824 11.8151 12.9695 13.0786 14.1549 14.8164 15.3064 15.8757 16.6775 17.1225 17.8723 18.1410 19.8975 20.6439 20.6709 20.7661 21.0535 21.5350 22.1474 22.4048 22.8411 23.2476 23.5677 23.6522 25.0741 25.1302 26.2122 27.2601 27.5184 27.7897 28.7764 30.1271 30.3696 31.2837 31.4012 33.3733 33.7008 34.9025 36.3385 38.3767 38.6745 42.1913 42.5261 44.9187 45.1067 45.1526 45.7418 46.2327 47.8332 48.8817 50.5293 51.1778 51.9837 52.2181 53.5405 53.6318 53.7373 56.2679 58.8139 59.0100 60.4905 63.9003 63.9159 67.5591 69.7870 70.8023 72.5153 73.8298 75.5814 77.5903 80.2725 352.1030 359.4717 371.4272 371.9101 378.0141 512.7441 517.5521 883.6370 885.8147 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H -0.091280 0.645588 -0.090646 0.696528 -0.392788 0.019824 -0.176743 -0.179002 0.019850 0.390405 0.384213 0.383662 0.390390 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H 0.064330 0.503323 0.064986 0.313023 0.177914 -0.036307 0.033410 0.026059 -0.032131 0.214297 0.228290 0.228392 0.214415 0 1 2 3 4 5 6 7 8 9 10 11 12 F N F C N C C C C H H H H 9.0913 6.3544 9.0906 5.3035 7.3928 5.9802 6.1767 6.1790 5.9802 0.6096 0.6158 0.6163 0.6096 9.0000 7.0000 9.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.0913 0.6456 -0.0906 0.6965 -0.3928 0.0198 -0.1767 -0.1790 0.0198 0.3904 0.3842 0.3837 0.3904 1.2333 3.9058 1.2341 3.6896 3.5381 3.3585 3.7072 3.7126 3.3561 0.8251 0.8384 0.8388 0.8252 1.2333 3.9058 1.2341 3.6896 3.5381 3.3585 3.7072 3.7126 3.3561 0.8251 0.8384 0.8388 0.8252 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0405 1.0415 1.7034 1.6376 0.1066 0.8323 0.8151 1.6698 0.8256 1.0730 0.8439 1.6883 0.8442 0.8252 0 1 1 2 1 3 3 4 3 6 4 5 4 8 5 6 5 9 6 7 6 10 7 8 7 11 8 12 -0.006286092 -499.985313838771 -13.53889 11.73002 -1.80887 -0.06439 0.06049 -0.00390 -1.11952 0.97024 -0.14928 1.81502 4.61342