Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6052,.4368,-.9609;.5134,1.5638,.522;1.1661,.9585,-1.5372;-.9859,.6628,-.9054;.6041,-.995,-1.9877;1.2577,-.4903,.1318;-1.2389,-.5818,1.8414;-1.627,-.2685,1.0075;.3369,1.9927,1.3846;-.2132,1.3309,1.822;-.3777,-.9391,1.5714;1.7858,-.3349,1.5631;.7437,-1.8536,-2.4503;1.0029,-2.4315,-1.7291;-1.9353,.8371,-.629;-1.8457,1.6418,-.113;1.5362,-1.0233,.9423; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 288.2853049613 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.119e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6052,.4368,-.9609;.5134,1.5638,.522;1.1661,.9585,-1.5372;-.9859,.6628,-.9054;.6041,-.995,-1.9877;1.2577,-.4903,.1318;-1.2389,-.5818,1.8414;-1.627,-.2685,1.0075;.3369,1.9927,1.3846;-.2132,1.3309,1.822;-.3777,-.9391,1.5714;1.7858,-.3349,1.5631;.7437,-1.8536,-2.4503;1.0029,-2.4315,-1.7291;-1.9353,.8371,-.629;-1.8457,1.6418,-.113;1.5362,-1.0233,.9423; -457.11164247 288.28530496 -745.39694743 -1215.16438799 469.76744057 -911.61058322 454.49894075 2.00574853 29.999977544987 29.999977544987 59.999955089974 -30.012498604460 -2.675692793120 -32.688191397581 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 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 -525.4220 -525.3925 -525.3217 -525.2974 -524.9782 -524.3879 -25.6780 -25.2900 -25.2220 -25.1776 -25.0146 -23.1903 -11.3072 -11.2195 -11.1302 -11.0302 -10.7566 -8.7730 -7.9303 -7.7657 -7.6453 -7.2949 -6.9071 -5.4599 -5.3829 -5.2130 -5.1565 -4.9656 -4.2635 -4.1789 6.9733 8.3654 8.7163 9.1478 10.1347 10.6594 12.0745 12.3536 13.1594 14.0400 14.5191 26.9956 27.2731 27.7344 28.0800 28.8706 29.1669 29.8941 30.2886 30.6263 30.9230 31.0918 31.4165 31.4963 32.0297 32.4015 33.0470 33.2171 34.3563 35.9653 36.1395 37.2745 37.7165 38.1458 38.5344 39.4989 39.6580 41.0116 43.1090 44.0268 50.7975 52.0015 52.5829 52.7513 53.1519 53.2432 53.5504 53.5656 53.6623 53.7854 53.9807 54.2064 54.3477 54.4144 54.6333 54.7121 54.8069 54.8729 55.4837 56.0983 57.3370 57.9271 59.5820 59.9487 62.1059 71.8662 72.1219 72.7978 73.5253 74.2219 75.7506 77.6981 78.2453 79.4730 80.6124 81.8475 690.3517 695.7689 696.1188 697.6197 698.1033 701.7826 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.929907 0.406801 0.363180 0.443653 0.427113 0.438312 -0.910293 0.417364 -0.922354 0.397988 0.414808 0.387299 -0.906980 0.384745 -0.894373 0.385510 -0.902865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9299 0.5932 0.6368 0.5563 0.5729 0.5617 8.9103 0.5826 8.9224 0.6020 0.5852 0.6127 8.9070 0.6153 8.8944 0.6145 8.9029 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9299 0.4068 0.3632 0.4437 0.4271 0.4383 -0.9103 0.4174 -0.9224 0.3980 0.4148 0.3873 -0.9070 0.3847 -0.8944 0.3855 -0.9029 1.6483 0.8741 0.8416 0.8361 0.8525 0.8430 1.5903 0.8508 1.5486 0.8595 0.8521 0.8382 1.5362 0.8318 1.6069 0.8415 1.5915 1.6483 0.8741 0.8416 0.8361 0.8525 0.8430 1.5903 0.8508 1.5486 0.8595 0.8521 0.8382 1.5362 0.8318 1.6069 0.8415 1.5915 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 0.1601 0.8265 0.2044 0.1744 0.2188 0.6996 0.6262 0.6766 0.6097 0.7275 0.7319 0.1249 0.7671 0.1217 0.8176 0.8334 0.8153 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006076610 -457.071095379405 1.00214 -0.40586 0.59628 0.88257 -0.31948 0.56309 0.09297 0.21362 0.30659 0.87557 2.22552 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9381,1.5737;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 288.3000191664 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.122e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9381,1.5737;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; -457.11166143 288.30001917 -745.41168060 -1215.19350953 469.78182893 -911.61523985 454.50357842 2.00573831 29.999976133469 29.999976133469 59.999952266939 -30.013168604646 -2.675760320297 -32.688928924942 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 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 -525.4241 -525.3871 -525.3258 -525.2920 -524.9731 -524.3817 -25.6790 -25.2898 -25.2206 -25.1809 -25.0281 -23.1836 -11.3032 -11.2230 -11.1321 -11.0295 -10.7595 -8.7685 -7.9303 -7.7666 -7.6473 -7.2981 -6.9076 -5.4614 -5.3822 -5.2093 -5.1578 -4.9699 -4.2577 -4.1734 6.9801 8.3694 8.7249 9.1563 10.1336 10.6644 12.0757 12.3500 13.1599 14.0549 14.5162 26.9994 27.2780 27.7382 28.0829 28.8577 29.1680 29.8904 30.2957 30.6233 30.9263 31.0980 31.4221 31.5036 32.0369 32.4053 33.0534 33.2208 34.3751 35.9718 36.1514 37.2739 37.7111 38.1604 38.5413 39.5099 39.6504 40.9896 43.0871 44.0202 50.7999 52.0013 52.5823 52.7508 53.1503 53.2387 53.5499 53.5649 53.6589 53.7893 53.9791 54.2096 54.3457 54.4075 54.6196 54.7195 54.8039 54.8762 55.4866 56.1074 57.3353 57.9335 59.5923 59.9488 62.1208 71.8575 72.1385 72.8510 73.5358 74.2565 75.7269 77.6947 78.2572 79.4711 80.6101 81.8374 690.3563 695.7628 696.1289 697.6216 698.0992 701.7801 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.930009 0.406721 0.363334 0.443512 0.427350 0.438306 -0.910235 0.417427 -0.922549 0.398128 0.414849 0.387412 -0.907210 0.384815 -0.894390 0.385522 -0.902982 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9300 0.5933 0.6367 0.5565 0.5726 0.5617 8.9102 0.5826 8.9225 0.6019 0.5852 0.6126 8.9072 0.6152 8.8944 0.6145 8.9030 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9300 0.4067 0.3633 0.4435 0.4274 0.4383 -0.9102 0.4174 -0.9225 0.3981 0.4148 0.3874 -0.9072 0.3848 -0.8944 0.3855 -0.9030 1.6483 0.8742 0.8415 0.8363 0.8523 0.8430 1.5905 0.8506 1.5485 0.8595 0.8521 0.8382 1.5361 0.8316 1.6067 0.8414 1.5915 1.6483 0.8742 0.8415 0.8363 0.8523 0.8430 1.5905 0.8506 1.5485 0.8595 0.8521 0.8382 1.5361 0.8316 1.6067 0.8414 1.5915 -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 0.1601 0.8265 0.2046 0.1742 0.2188 0.6996 0.6262 0.6766 0.6098 0.7277 0.7318 0.1247 0.7669 0.1219 0.8175 0.8334 0.8154 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006076336 -457.071100042044 0.98305 -0.40213 0.58091 0.87434 -0.31880 0.55554 0.09514 0.21417 0.30932 0.86126 2.18915 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9381,1.5737;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 288.3000191664 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.122e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9381,1.5737;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; 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