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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4621,-2.3988,1.9974;-1.0148,-2.2067,1.2114;-.4305,-3.3592,2.042;2.7798,1.243,.7674;-2.346,1.2019,.8979;-2.542,-2.1482,-.6548;-4.1909,1.9975,-1.4441;-4.9393,2.0508,-.8415;1.8505,.8969,.9759;1.8807,-.1476,.974;-3.9253,2.9162,-1.5728;1.222,1.1525,.1841;-2.1974,.9464,-.0187;-2.9451,1.3378,-.5368;4.2143,1.7776,.4226;4.2789,2.6878,.7344;-1.7613,-1.6949,-.3209;-2.0194,-.7509,-.2042;1.843,-1.6051,.8302;1.0469,-1.9194,1.3272;1.5789,-1.6884,-.1051;.5816,-1.3373,-1.71;-.2966,-1.5674,-1.3405;.6333,-1.7734,-2.5665;.3306,1.3505,-.9697;-.5886,1.3109,-.6216;.4438,.4951,-1.4309;4.8507,1.2937,.9616; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.9529877252 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.517e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.042 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4621,-2.3988,1.9974;-1.0148,-2.2067,1.2114;-.4305,-3.3592,2.042;2.7798,1.243,.7674;-2.346,1.2019,.8979;-2.542,-2.1482,-.6548;-4.1909,1.9975,-1.4441;-4.9393,2.0508,-.8415;1.8505,.8969,.9759;1.8807,-.1476,.974;-3.9253,2.9162,-1.5728;1.222,1.1525,.1841;-2.1974,.9464,-.0187;-2.9451,1.3378,-.5368;4.2143,1.7776,.4226;4.2789,2.6878,.7344;-1.7613,-1.6949,-.3209;-2.0194,-.7509,-.2042;1.843,-1.6051,.8302;1.0469,-1.9194,1.3272;1.5789,-1.6884,-.1051;.5816,-1.3373,-1.71;-.2966,-1.5674,-1.3405;.6333,-1.7734,-2.5665;.3306,1.3505,-.9697;-.5886,1.3109,-.6216;.4438,.4951,-1.4309;4.8507,1.2937,.9616; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2013 GEPOL Volume 1055.7163 GEPOL Surface-area 852.9884 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -687.03997886 588.95298773 -1275.99296659 -2107.49136308 831.49839649 -0.13859015 -1369.66207473 682.62209587 2.00647193 44.999978153292 44.999978153292 89.999956306584 -45.134349829726 -4.025994987926 -49.160344817653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3860 -530.9339 -530.7143 -530.5496 -530.4918 -530.4044 -530.4007 -530.3958 -530.2085 -31.8857 -30.8866 -30.8224 -30.6315 -30.4901 -30.2917 -30.1888 -30.0619 -29.8006 -17.1936 -16.9270 -16.5331 -16.4459 -16.3856 -16.3129 -16.2518 -16.0821 -15.9759 -15.9394 -13.7761 -13.3976 -13.0369 -12.8313 -12.7087 -12.4212 -12.2451 -12.1677 -11.6496 -10.8643 -10.4640 -10.4279 -10.3826 -10.3382 -10.3077 -10.2388 -10.0743 2.8498 3.6053 3.7502 4.4757 4.7012 5.0313 5.8769 6.0817 6.1534 6.4711 7.4091 7.9604 8.2648 8.6176 9.0230 9.0971 9.7919 10.1194 10.3015 20.5934 21.0157 22.1260 22.7255 23.1566 23.3001 23.3564 23.9448 24.0209 24.2246 24.4792 25.0023 25.5404 25.8791 25.9964 26.0431 26.1363 26.7641 26.9389 27.2338 27.5068 28.0610 28.9042 29.1062 29.1994 29.6386 30.1382 30.5837 30.7905 31.4916 31.5287 31.6127 31.8330 32.0907 32.2304 32.5106 33.0036 33.3492 34.1792 34.7539 35.4191 37.0276 37.3715 37.8153 38.1102 39.6228 45.6557 46.7368 46.8524 47.4978 47.6002 47.7703 47.9003 47.9716 47.9875 48.0151 48.0670 48.1550 48.2054 48.2695 48.3493 48.4047 48.5279 48.5731 48.6125 48.7171 48.7687 48.8703 49.0708 49.4840 49.7943 50.3259 51.1428 51.2329 52.2879 52.8042 53.2148 53.4379 53.9339 54.4831 55.1336 64.9083 64.9118 67.8371 68.7176 68.9200 69.1840 69.3523 70.1073 72.1901 72.3797 73.1439 73.3463 73.8624 74.6021 74.8309 74.9780 75.7382 77.7267 79.1025 685.6970 688.3328 689.4702 692.0102 693.1774 693.6604 695.6378 695.9117 698.3272 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.908318 0.465341 0.462584 0.505392 0.474744 0.474106 -0.864176 0.476084 -0.908554 0.502359 0.476303 0.501534 -0.895121 0.481780 -0.858779 0.483915 -0.894254 0.481511 -0.927020 0.467943 0.462271 -0.895986 0.470397 0.471305 -0.928026 0.474815 0.464072 0.483778 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9083 0.5347 0.5374 0.4946 0.5253 0.5259 8.8642 0.5239 8.9086 0.4976 0.5237 0.4985 8.8951 0.5182 8.8588 0.5161 8.8943 0.5185 8.9270 0.5321 0.5377 8.8960 0.5296 0.5287 8.9280 0.5252 0.5359 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9083 0.4653 0.4626 0.5054 0.4747 0.4741 -0.8642 0.4761 -0.9086 0.5024 0.4763 0.5015 -0.8951 0.4818 -0.8588 0.4839 -0.8943 0.4815 -0.9270 0.4679 0.4623 -0.8960 0.4704 0.4713 -0.9280 0.4748 0.4641 0.4838 1.6402 0.8054 0.7706 0.7720 0.7593 0.7609 1.6974 0.7578 1.6724 0.7732 0.7575 0.7745 1.7044 0.7918 1.7174 0.7505 1.6990 0.7875 1.6419 0.8092 0.8056 1.6850 0.7978 0.7641 1.6437 0.7972 0.8064 0.7507 1.6402 0.8054 0.7706 0.7720 0.7593 0.7609 1.6974 0.7578 1.6724 0.7732 0.7575 0.7745 1.7044 0.7918 1.7174 0.7505 1.6990 0.7875 1.6419 0.8092 0.8056 1.6850 0.7978 0.7641 1.6437 0.7972 0.8064 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6708 0.7719 0.1693 0.1324 0.5704 0.2009 0.7573 0.7591 0.7587 0.7586 0.1667 0.5178 0.5215 0.2554 0.2529 0.6236 0.1458 0.1375 0.7513 0.7514 0.6378 0.1331 0.6408 0.6944 0.1093 0.6597 0.7616 0.1234 0.6589 0.6818 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009883833 -686.972672288550 -2.29329 0.55276 -1.74053 0.22388 0.72451 0.94839 -0.22659 0.15608 -0.07052 1.98340 5.04139 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4587,-2.4014,1.9987;-1.0151,-2.2022,1.2174;-.4296,-3.3625,2.0368;2.7787,1.2453,.7692;-2.3393,1.2037,.8959;-2.5414,-2.1503,-.6517;-4.1913,2.0018,-1.4417;-4.9447,2.0512,-.8436;1.8499,.8962,.9753;1.8831,-.1483,.9714;-3.9371,2.9213,-1.5764;1.2228,1.1516,.1825;-2.1935,.9462,-.0204;-2.9419,1.3375,-.5365;4.2137,1.7788,.4259;4.2781,2.6881,.7393;-1.7611,-1.6964,-.3178;-2.019,-.752,-.2053;1.8436,-1.6057,.8297;1.0478,-1.9193,1.3274;1.579,-1.6894,-.1053;.5796,-1.3387,-1.7105;-.2974,-1.5679,-1.3385;.6274,-1.7733,-2.5675;.3331,1.3496,-.9726;-.5863,1.3108,-.6253;.4458,.4935,-1.4325;4.8494,1.2936,.9642; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.9172307212 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.515e-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 0.020 sec Total time needed 0.026 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4587,-2.4014,1.9987;-1.0151,-2.2022,1.2174;-.4296,-3.3625,2.0368;2.7787,1.2453,.7692;-2.3393,1.2037,.8959;-2.5414,-2.1503,-.6517;-4.1913,2.0018,-1.4417;-4.9447,2.0512,-.8436;1.8499,.8962,.9753;1.8831,-.1483,.9714;-3.9371,2.9213,-1.5764;1.2228,1.1516,.1825;-2.1935,.9462,-.0204;-2.9419,1.3375,-.5365;4.2137,1.7788,.4259;4.2781,2.6881,.7393;-1.7611,-1.6964,-.3178;-2.019,-.752,-.2053;1.8436,-1.6057,.8297;1.0478,-1.9193,1.3274;1.579,-1.6894,-.1053;.5796,-1.3387,-1.7105;-.2974,-1.5679,-1.3385;.6274,-1.7733,-2.5675;.3331,1.3496,-.9726;-.5863,1.3108,-.6253;.4458,.4935,-1.4325;4.8494,1.2936,.9642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2013 GEPOL Volume 1055.7336 GEPOL Surface-area 853.0516 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03995297 588.91723072 -1275.95718369 -2107.42095407 831.46377039 -0.13846310 -1369.66757387 682.62762091 2.00646375 44.999977501796 44.999977501796 89.999955003591 -45.135154622577 -4.026026287531 -49.161180910108 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3849 -530.9342 -530.6939 -530.5576 -530.4922 -530.4024 -530.4005 -530.3963 -530.2107 -31.8861 -30.8871 -30.8230 -30.6321 -30.4913 -30.2956 -30.1926 -30.0639 -29.8027 -17.1932 -16.9274 -16.5359 -16.4502 -16.3877 -16.3097 -16.2528 -16.0829 -15.9766 -15.9407 -13.7788 -13.4003 -13.0398 -12.8342 -12.7049 -12.4221 -12.2434 -12.1651 -11.6485 -10.8650 -10.4639 -10.4285 -10.3829 -10.3389 -10.3077 -10.2402 -10.0751 2.8509 3.6086 3.7524 4.4757 4.6999 5.0314 5.8802 6.0843 6.1596 6.4722 7.4113 7.9586 8.2630 8.6180 9.0252 9.0994 9.7890 10.1213 10.3052 20.5905 21.0215 22.1272 22.7306 23.1569 23.3004 23.3577 23.9392 24.0208 24.2229 24.4801 25.0035 25.5445 25.8816 25.9980 26.0402 26.1460 26.7609 26.9299 27.2312 27.5139 28.0753 28.8973 29.1136 29.1993 29.6381 30.1358 30.5829 30.7907 31.4940 31.5251 31.6218 31.8264 32.0983 32.2347 32.5130 32.9956 33.3508 34.1826 34.7584 35.4271 37.0175 37.3773 37.8102 38.1174 39.6269 45.6517 46.7357 46.8533 47.5022 47.6061 47.7692 47.8986 47.9690 47.9870 48.0136 48.0667 48.1581 48.2048 48.2693 48.3481 48.4042 48.5238 48.5716 48.6084 48.7170 48.7674 48.8623 49.0693 49.4827 49.7967 50.3288 51.1469 51.2344 52.2972 52.8113 53.2196 53.4361 53.9310 54.4814 55.1297 64.9175 64.9377 67.8251 68.7057 68.9168 69.1855 69.3595 70.1166 72.2027 72.3930 73.1650 73.3556 73.8814 74.6019 74.8432 74.9840 75.6993 77.7300 79.1154 685.6990 688.3344 689.4724 692.0046 693.1762 693.6531 695.6381 695.9063 698.3334 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.908184 0.465347 0.462658 0.505379 0.474847 0.474109 -0.864285 0.475998 -0.908594 0.502392 0.476028 0.501492 -0.894968 0.481871 -0.858801 0.483927 -0.894233 0.481551 -0.927025 0.468016 0.462310 -0.896069 0.470344 0.471295 -0.928077 0.474820 0.464071 0.483783 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9082 0.5347 0.5373 0.4946 0.5252 0.5259 8.8643 0.5240 8.9086 0.4976 0.5240 0.4985 8.8950 0.5181 8.8588 0.5161 8.8942 0.5184 8.9270 0.5320 0.5377 8.8961 0.5297 0.5287 8.9281 0.5252 0.5359 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9082 0.4653 0.4627 0.5054 0.4748 0.4741 -0.8643 0.4760 -0.9086 0.5024 0.4760 0.5015 -0.8950 0.4819 -0.8588 0.4839 -0.8942 0.4816 -0.9270 0.4680 0.4623 -0.8961 0.4703 0.4713 -0.9281 0.4748 0.4641 0.4838 1.6405 0.8054 0.7705 0.7721 0.7592 0.7609 1.6968 0.7579 1.6723 0.7731 0.7577 0.7746 1.7047 0.7918 1.7174 0.7505 1.6991 0.7874 1.6418 0.8091 0.8055 1.6848 0.7980 0.7641 1.6437 0.7972 0.8064 0.7507 1.6405 0.8054 0.7705 0.7721 0.7592 0.7609 1.6968 0.7579 1.6723 0.7731 0.7577 0.7746 1.7047 0.7918 1.7174 0.7505 1.6991 0.7874 1.6418 0.8091 0.8055 1.6848 0.7980 0.7641 1.6437 0.7972 0.8064 0.7507 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6710 0.7718 0.1694 0.1323 0.5704 0.2010 0.7572 0.7591 0.7589 0.7588 0.1658 0.5178 0.5215 0.2553 0.2530 0.6244 0.1456 0.1375 0.7513 0.7514 0.6379 0.1333 0.6406 0.6945 0.1090 0.6597 0.7616 0.1235 0.6589 0.6817 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009882280 -686.972669442105 -2.31167 0.55355 -1.75812 0.23013 0.72235 0.95249 -0.23645 0.15812 -0.07833 2.00109 5.08637 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4531,-2.4042,2.0003;-1.0088,-2.2071,1.2185;-.4219,-3.3657,2.0381;2.7793,1.2413,.7706;-2.3262,1.2084,.8884;-2.5428,-2.1523,-.6445;-4.1986,2.0104,-1.4396;-4.9545,2.0544,-.8431;1.8484,.8962,.9734;1.877,-.1486,.9736;-3.9569,2.9309,-1.5795;1.2262,1.1511,.1765;-2.1869,.9478,-.0281;-2.9353,1.3427,-.5393;4.2127,1.7825,.4341;4.2742,2.6904,.7514;-1.7617,-1.6984,-.3128;-2.0189,-.7544,-.2002;1.8454,-1.6054,.8285;1.0513,-1.924,1.3261;1.5817,-1.6908,-.1065;.5743,-1.3419,-1.7118;-.3011,-1.5697,-1.3361;.6156,-1.7747,-2.5696;.3391,1.3472,-.9807;-.5803,1.31,-.6333;.4501,.4894,-1.4379;4.8475,1.2961,.972; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.7275400831 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.514e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.032 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4531,-2.4042,2.0003;-1.0088,-2.2071,1.2185;-.4219,-3.3657,2.0381;2.7793,1.2413,.7706;-2.3262,1.2084,.8884;-2.5428,-2.1523,-.6445;-4.1986,2.0104,-1.4396;-4.9545,2.0544,-.8431;1.8484,.8962,.9734;1.877,-.1486,.9736;-3.9569,2.9309,-1.5795;1.2262,1.1511,.1765;-2.1869,.9478,-.0281;-2.9353,1.3427,-.5393;4.2127,1.7825,.4341;4.2742,2.6904,.7514;-1.7617,-1.6984,-.3128;-2.0189,-.7544,-.2002;1.8454,-1.6054,.8285;1.0513,-1.924,1.3261;1.5817,-1.6908,-.1065;.5743,-1.3419,-1.7118;-.3011,-1.5697,-1.3361;.6156,-1.7747,-2.5696;.3391,1.3472,-.9807;-.5803,1.31,-.6333;.4501,.4894,-1.4379;4.8475,1.2961,.972; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2012 GEPOL Volume 1056.1553 GEPOL Surface-area 853.4832 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03992645 588.72754008 -1275.76746654 -2107.04150917 831.27404263 -0.13832834 -1369.67274466 682.63281821 2.00645605 44.999976055205 44.999976055205 89.999952110409 -45.135809120374 -4.025990881823 -49.161800002197 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3821 -530.9329 -530.6814 -530.5689 -530.4951 -530.3997 -530.3985 -530.3963 -530.2141 -31.8845 -30.8870 -30.8220 -30.6330 -30.4941 -30.2995 -30.1994 -30.0685 -29.8069 -17.1936 -16.9254 -16.5396 -16.4550 -16.3905 -16.3023 -16.2481 -16.0821 -15.9793 -15.9420 -13.7820 -13.4019 -13.0405 -12.8365 -12.7020 -12.4238 -12.2418 -12.1676 -11.6494 -10.8655 -10.4631 -10.4309 -10.3860 -10.3404 -10.3092 -10.2399 -10.0778 2.8521 3.6115 3.7545 4.4766 4.6953 5.0288 5.8840 6.0875 6.1672 6.4710 7.4127 7.9532 8.2521 8.6258 9.0253 9.1021 9.7690 10.1225 10.3058 20.5948 21.0167 22.1214 22.7361 23.1565 23.3039 23.3512 23.9351 24.0238 24.2281 24.4729 25.0083 25.5533 25.8890 26.0042 26.0481 26.1571 26.7643 26.9239 27.2304 27.5324 28.0775 28.8980 29.1229 29.1932 29.6387 30.1387 30.5767 30.7841 31.4955 31.5146 31.6096 31.8187 32.1033 32.2335 32.5067 32.9765 33.3410 34.1997 34.7524 35.4152 37.0162 37.3811 37.8214 38.1291 39.6358 45.6389 46.7394 46.8541 47.5067 47.6130 47.7667 47.8946 47.9666 47.9804 48.0092 48.0645 48.1653 48.2035 48.2664 48.3433 48.4049 48.5240 48.5698 48.6083 48.7165 48.7673 48.8530 49.0693 49.4843 49.7949 50.3223 51.1421 51.2251 52.2975 52.7997 53.2396 53.4393 53.9244 54.4803 55.1320 64.9247 64.9631 67.8336 68.7097 68.8932 69.1675 69.3812 70.1071 72.2125 72.4130 73.1754 73.3715 73.8887 74.6191 74.8230 74.9693 75.5969 77.7465 79.1135 685.6960 688.3215 689.4609 692.0101 693.1666 693.6294 695.6370 695.8943 698.3332 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.908053 0.465421 0.462700 0.505375 0.475050 0.474221 -0.864717 0.475679 -0.908714 0.502412 0.475679 0.501472 -0.894212 0.481661 -0.858810 0.483934 -0.894027 0.481537 -0.926767 0.468128 0.462326 -0.896178 0.470279 0.471203 -0.928214 0.474746 0.464066 0.483803 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9081 0.5346 0.5373 0.4946 0.5249 0.5258 8.8647 0.5243 8.9087 0.4976 0.5243 0.4985 8.8942 0.5183 8.8588 0.5161 8.8940 0.5185 8.9268 0.5319 0.5377 8.8962 0.5297 0.5288 8.9282 0.5253 0.5359 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9081 0.4654 0.4627 0.5054 0.4751 0.4742 -0.8647 0.4757 -0.9087 0.5024 0.4757 0.5015 -0.8942 0.4817 -0.8588 0.4839 -0.8940 0.4815 -0.9268 0.4681 0.4623 -0.8962 0.4703 0.4712 -0.9282 0.4747 0.4641 0.4838 1.6408 0.8053 0.7705 0.7720 0.7590 0.7608 1.6956 0.7582 1.6721 0.7732 0.7580 0.7746 1.7058 0.7921 1.7173 0.7505 1.6994 0.7874 1.6422 0.8090 0.8054 1.6845 0.7981 0.7642 1.6436 0.7972 0.8065 0.7506 1.6408 0.8053 0.7705 0.7720 0.7590 0.7608 1.6956 0.7582 1.6721 0.7732 0.7580 0.7746 1.7058 0.7921 1.7173 0.7505 1.6994 0.7874 1.6422 0.8090 0.8054 1.6845 0.7981 0.7642 1.6436 0.7972 0.8065 0.7506 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6711 0.7718 0.1697 0.1321 0.5704 0.2010 0.7570 0.7590 0.7593 0.7592 0.1641 0.5176 0.5214 0.2555 0.2531 0.6265 0.1451 0.1375 0.7513 0.7513 0.6385 0.1334 0.6402 0.6952 0.1082 0.6597 0.7617 0.1239 0.6589 0.6814 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009875855 -686.972695078773 -2.32205 0.55742 -1.76464 0.22051 0.71668 0.93719 -0.22777 0.16429 -0.06348 1.99907 5.08124 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4468,-2.4091,2.0025;-1.0048,-2.2098,1.2231;-.4148,-3.3708,2.0364;2.7759,1.2466,.7733;-2.3162,1.2136,.8808;-2.5433,-2.1546,-.6369;-4.2073,2.0175,-1.4384;-4.9622,2.0578,-.8407;1.847,.8939,.9722;1.8829,-.1508,.968;-3.9716,2.9393,-1.5799;1.2252,1.148,.1746;-2.1818,.9515,-.036;-2.9314,1.3476,-.543;4.2114,1.7855,.4431;4.2727,2.693,.7618;-1.7623,-1.6999,-.3063;-2.0184,-.7551,-.1993;1.8473,-1.6073,.8272;1.0534,-1.9233,1.3269;1.5822,-1.694,-.1071;.569,-1.3453,-1.7135;-.3052,-1.5719,-1.3343;.6053,-1.7772,-2.5721;.3453,1.3441,-.9882;-.5753,1.3096,-.6436;.4547,.485,-1.4437;4.8447,1.2977,.9814; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.4656108625 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.512e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.074 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4468,-2.4091,2.0025;-1.0048,-2.2098,1.2231;-.4148,-3.3708,2.0364;2.7759,1.2466,.7733;-2.3162,1.2136,.8808;-2.5433,-2.1546,-.6369;-4.2073,2.0175,-1.4384;-4.9622,2.0578,-.8407;1.847,.8939,.9722;1.8829,-.1508,.968;-3.9716,2.9393,-1.5799;1.2252,1.148,.1746;-2.1818,.9515,-.036;-2.9314,1.3476,-.543;4.2114,1.7855,.4431;4.2727,2.693,.7618;-1.7623,-1.6999,-.3063;-2.0184,-.7551,-.1993;1.8473,-1.6073,.8272;1.0534,-1.9233,1.3269;1.5822,-1.694,-.1071;.569,-1.3453,-1.7135;-.3052,-1.5719,-1.3343;.6053,-1.7772,-2.5721;.3453,1.3441,-.9882;-.5753,1.3096,-.6436;.4547,.485,-1.4437;4.8447,1.2977,.9814; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2011 GEPOL Volume 1056.4999 GEPOL Surface-area 853.8091 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.03990036 588.46561086 -1275.50551122 -2106.51718390 831.01167268 -0.13833125 -1369.67083609 682.63093573 2.00645878 44.999974481637 44.999974481637 89.999948963274 -45.135609217505 -4.025883933890 -49.161493151395 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3802 -530.9319 -530.6700 -530.5764 -530.4986 -530.4021 -530.3958 -530.3940 -530.2177 -31.8827 -30.8843 -30.8183 -30.6309 -30.4948 -30.2993 -30.2037 -30.0706 -29.8094 -17.1923 -16.9237 -16.5394 -16.4557 -16.3904 -16.2963 -16.2397 -16.0828 -15.9803 -15.9421 -13.7839 -13.4017 -13.0421 -12.8379 -12.6987 -12.4231 -12.2410 -12.1669 -11.6500 -10.8647 -10.4621 -10.4322 -10.3872 -10.3430 -10.3089 -10.2397 -10.0796 2.8509 3.6117 3.7542 4.4764 4.6911 5.0269 5.8856 6.0881 6.1721 6.4703 7.4102 7.9457 8.2382 8.6252 9.0238 9.0985 9.7469 10.1220 10.3080 20.5924 21.0274 22.1195 22.7410 23.1574 23.3081 23.3502 23.9267 24.0234 24.2248 24.4818 25.0139 25.5549 25.8904 26.0030 26.0476 26.1658 26.7612 26.9225 27.2295 27.5370 28.0835 28.8832 29.1305 29.1894 29.6406 30.1334 30.5735 30.7827 31.4975 31.5052 31.5941 31.8190 32.1067 32.2352 32.5111 32.9554 33.3285 34.2001 34.7550 35.4236 36.9866 37.3938 37.8156 38.1382 39.6280 45.6293 46.7399 46.8567 47.5111 47.6170 47.7605 47.8937 47.9665 47.9815 48.0088 48.0656 48.1710 48.2052 48.2647 48.3418 48.4041 48.5207 48.5684 48.6042 48.7167 48.7637 48.8499 49.0649 49.4818 49.7996 50.3159 51.1424 51.2253 52.3040 52.8089 53.2537 53.4355 53.9214 54.4796 55.1238 64.9274 64.9718 67.8195 68.6961 68.8756 69.1482 69.3881 70.0923 72.2166 72.4228 73.1704 73.3808 73.8763 74.6103 74.8097 74.9688 75.4952 77.7479 79.1251 685.6919 688.3106 689.4532 691.9971 693.1523 693.6073 695.6315 695.8785 698.3395 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907901 0.465530 0.462750 0.505378 0.475190 0.474318 -0.864984 0.475286 -0.908837 0.502514 0.475433 0.501357 -0.893591 0.481329 -0.858816 0.483954 -0.893712 0.481431 -0.926646 0.468276 0.462326 -0.896186 0.470192 0.471138 -0.928289 0.474687 0.464073 0.483798 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9079 0.5345 0.5372 0.4946 0.5248 0.5257 8.8650 0.5247 8.9088 0.4975 0.5246 0.4986 8.8936 0.5187 8.8588 0.5160 8.8937 0.5186 8.9266 0.5317 0.5377 8.8962 0.5298 0.5289 8.9283 0.5253 0.5359 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9079 0.4655 0.4628 0.5054 0.4752 0.4743 -0.8650 0.4753 -0.9088 0.5025 0.4754 0.5014 -0.8936 0.4813 -0.8588 0.4840 -0.8937 0.4814 -0.9266 0.4683 0.4623 -0.8962 0.4702 0.4711 -0.9283 0.4747 0.4641 0.4838 1.6411 0.8052 0.7704 0.7721 0.7588 0.7607 1.6947 0.7585 1.6719 0.7729 0.7582 0.7747 1.7066 0.7925 1.7173 0.7505 1.6998 0.7874 1.6422 0.8089 0.8052 1.6844 0.7982 0.7643 1.6436 0.7972 0.8065 0.7507 1.6411 0.8052 0.7704 0.7721 0.7588 0.7607 1.6947 0.7585 1.6719 0.7729 0.7582 0.7747 1.7066 0.7925 1.7173 0.7505 1.6998 0.7874 1.6422 0.8089 0.8052 1.6844 0.7982 0.7643 1.6436 0.7972 0.8065 0.7507 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6712 0.7718 0.1700 0.1319 0.5704 0.2010 0.7570 0.7589 0.7597 0.7595 0.1626 0.5175 0.5214 0.2554 0.2533 0.6283 0.1445 0.1374 0.7512 0.7513 0.6392 0.1335 0.6398 0.6957 0.1075 0.6597 0.7618 0.1244 0.6591 0.6811 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009868037 -686.972719737126 -2.32817 0.56134 -1.76683 0.22908 0.71106 0.94014 -0.22601 0.16974 -0.05628 2.00218 5.08913 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4371,-2.4159,2.0052;-1.002,-2.2097,1.2319;-.4077,-3.3776,2.0327;2.7745,1.2469,.7762;-2.3064,1.2222,.8724;-2.5432,-2.157,-.6272;-4.2162,2.0253,-1.4362;-4.9699,2.0602,-.8377;1.8446,.8929,.9688;1.8821,-.1519,.9656;-3.9872,2.9497,-1.5789;1.2286,1.1454,.1662;-2.1776,.9576,-.0446;-2.9298,1.3528,-.5472;4.2103,1.7901,.4544;4.2691,2.6966,.7767;-1.7627,-1.7005,-.2974;-2.0177,-.7543,-.2005;1.8508,-1.6082,.8252;1.0587,-1.9268,1.3265;1.5849,-1.6971,-.1084;.5636,-1.3505,-1.7163;-.3091,-1.5755,-1.3318;.5931,-1.7811,-2.5762;.3511,1.3398,-.9989;-.57,1.3093,-.6551;.4583,.4779,-1.4502;4.8427,1.3011,.9929; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.1072138662 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.511e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.069 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4371,-2.4159,2.0052;-1.002,-2.2097,1.2319;-.4077,-3.3776,2.0327;2.7745,1.2469,.7762;-2.3064,1.2222,.8724;-2.5432,-2.157,-.6272;-4.2162,2.0253,-1.4362;-4.9699,2.0602,-.8377;1.8446,.8929,.9688;1.8821,-.1519,.9656;-3.9872,2.9497,-1.5789;1.2286,1.1454,.1662;-2.1776,.9576,-.0446;-2.9298,1.3528,-.5472;4.2103,1.7901,.4544;4.2691,2.6966,.7767;-1.7627,-1.7005,-.2974;-2.0177,-.7543,-.2005;1.8508,-1.6082,.8252;1.0587,-1.9268,1.3265;1.5849,-1.6971,-.1084;.5636,-1.3505,-1.7163;-.3091,-1.5755,-1.3318;.5931,-1.7811,-2.5762;.3511,1.3398,-.9989;-.57,1.3093,-.6551;.4583,.4779,-1.4502;4.8427,1.3011,.9929; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2012 GEPOL Volume 1057.0793 GEPOL Surface-area 854.4189 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03986177 588.10721387 -1275.14707564 -2105.80634637 830.65927073 -0.13831069 -1369.66407685 682.62421508 2.00646863 44.999973141462 44.999973141462 89.999946282925 -45.134759095640 -4.025709795289 -49.160468890929 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3793 -530.9318 -530.6622 -530.5793 -530.5045 -530.4045 -530.3947 -530.3934 -530.2208 -31.8803 -30.8796 -30.8128 -30.6265 -30.4934 -30.2963 -30.2062 -30.0699 -29.8103 -17.1901 -16.9212 -16.5360 -16.4537 -16.3896 -16.2896 -16.2314 -16.0825 -15.9805 -15.9404 -13.7845 -13.4011 -13.0428 -12.8388 -12.6944 -12.4213 -12.2391 -12.1638 -11.6498 -10.8642 -10.4623 -10.4313 -10.3872 -10.3439 -10.3078 -10.2396 -10.0813 2.8480 3.6104 3.7519 4.4740 4.6852 5.0245 5.8852 6.0868 6.1735 6.4684 7.4052 7.9337 8.2245 8.6176 9.0141 9.0941 9.7262 10.1200 10.3070 20.5941 21.0391 22.1185 22.7460 23.1593 23.3122 23.3561 23.9184 24.0228 24.2271 24.4792 25.0150 25.5568 25.8884 26.0014 26.0401 26.1677 26.7540 26.9189 27.2253 27.5388 28.0890 28.8710 29.1335 29.1857 29.6363 30.1243 30.5632 30.7829 31.4875 31.5009 31.5811 31.8236 32.1106 32.2329 32.5056 32.9322 33.3219 34.2034 34.7379 35.4300 36.9706 37.3943 37.8166 38.1406 39.6223 45.6182 46.7413 46.8588 47.5145 47.6230 47.7583 47.8944 47.9682 47.9787 48.0104 48.0690 48.1780 48.2075 48.2665 48.3434 48.4027 48.5160 48.5670 48.6027 48.7161 48.7624 48.8473 49.0612 49.4806 49.8011 50.3106 51.1376 51.2234 52.3103 52.8155 53.2681 53.4354 53.9220 54.4830 55.1118 64.9245 64.9701 67.7918 68.6732 68.8539 69.1256 69.3825 70.0702 72.2090 72.4178 73.1488 73.3857 73.8477 74.5687 74.7884 74.9739 75.4295 77.7416 79.1260 685.6856 688.2946 689.4434 691.9682 693.1348 693.5893 695.6143 695.8628 698.3426 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907656 0.465594 0.462828 0.505373 0.475213 0.474418 -0.865233 0.474978 -0.908928 0.502552 0.475287 0.501304 -0.893186 0.481039 -0.858828 0.483965 -0.893362 0.481251 -0.926428 0.468475 0.462279 -0.896187 0.470062 0.471128 -0.928406 0.474544 0.464121 0.483806 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9077 0.5344 0.5372 0.4946 0.5248 0.5256 8.8652 0.5250 8.9089 0.4974 0.5247 0.4987 8.8932 0.5190 8.8588 0.5160 8.8934 0.5187 8.9264 0.5315 0.5377 8.8962 0.5299 0.5289 8.9284 0.5255 0.5359 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9077 0.4656 0.4628 0.5054 0.4752 0.4744 -0.8652 0.4750 -0.9089 0.5026 0.4753 0.5013 -0.8932 0.4810 -0.8588 0.4840 -0.8934 0.4813 -0.9264 0.4685 0.4623 -0.8962 0.4701 0.4711 -0.9284 0.4745 0.4641 0.4838 1.6416 0.8050 0.7703 0.7721 0.7588 0.7606 1.6939 0.7588 1.6718 0.7728 0.7584 0.7748 1.7069 0.7929 1.7173 0.7505 1.7003 0.7876 1.6425 0.8087 0.8051 1.6842 0.7983 0.7643 1.6435 0.7973 0.8066 0.7507 1.6416 0.8050 0.7703 0.7721 0.7588 0.7606 1.6939 0.7588 1.6718 0.7728 0.7584 0.7748 1.7069 0.7929 1.7173 0.7505 1.7003 0.7876 1.6425 0.8087 0.8051 1.6842 0.7983 0.7643 1.6435 0.7973 0.8066 0.7507 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6714 0.7717 0.1702 0.1315 0.5704 0.2010 0.7570 0.7588 0.7599 0.7597 0.1615 0.5174 0.5213 0.2553 0.2534 0.6298 0.1437 0.1371 0.7512 0.7513 0.6401 0.1335 0.6394 0.6965 0.1065 0.6598 0.7618 0.1251 0.6594 0.6805 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009857279 -686.972743754942 -2.34093 0.56413 -1.77680 0.22997 0.70501 0.93498 -0.21971 0.17489 -0.04482 2.00829 5.10466 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4308,-2.4209,2.0066;-.9959,-2.2159,1.2332;-.3984,-3.3823,2.0337;2.772,1.2486,.7772;-2.3004,1.2331,.8643;-2.5437,-2.1548,-.6185;-4.2226,2.0312,-1.4341;-4.9743,2.0617,-.8333;1.8424,.8912,.9652;1.8834,-.1535,.962;-3.9963,2.9571,-1.5751;1.2286,1.1418,.1602;-2.177,.9652,-.0525;-2.9315,1.3596,-.5522;4.2091,1.7951,.4654;4.2661,2.7006,.7911;-1.7627,-1.6974,-.2909;-2.0178,-.7515,-.1953;1.8541,-1.6101,.8236;1.0627,-1.9296,1.3257;1.5882,-1.7014,-.1096;.5599,-1.3568,-1.7194;-.3116,-1.5796,-1.3304;.5836,-1.7861,-2.5802;.3554,1.3335,-1.009;-.567,1.309,-.6681;.4601,.469,-1.4564;4.8399,1.3049,1.005; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 587.8199540342 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.514e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.170 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4308,-2.4209,2.0066;-.9959,-2.2159,1.2332;-.3984,-3.3823,2.0337;2.772,1.2486,.7772;-2.3004,1.2331,.8643;-2.5437,-2.1548,-.6185;-4.2226,2.0312,-1.4341;-4.9743,2.0617,-.8333;1.8424,.8912,.9652;1.8834,-.1535,.962;-3.9963,2.9571,-1.5751;1.2286,1.1418,.1602;-2.177,.9652,-.0525;-2.9315,1.3596,-.5522;4.2091,1.7951,.4654;4.2661,2.7006,.7911;-1.7627,-1.6974,-.2909;-2.0178,-.7515,-.1953;1.8541,-1.6101,.8236;1.0627,-1.9296,1.3257;1.5882,-1.7014,-.1096;.5599,-1.3568,-1.7194;-.3116,-1.5796,-1.3304;.5836,-1.7861,-2.5802;.3554,1.3335,-1.009;-.567,1.309,-.6681;.4601,.469,-1.4564;4.8399,1.3049,1.005; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2010 GEPOL Volume 1057.4958 GEPOL Surface-area 854.8268 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03980889 587.81995403 -1274.85976293 -2105.23862358 830.37886065 -0.13831566 -1369.66142250 682.62161360 2.00647239 44.999971395528 44.999971395528 89.999942791056 -45.134416114108 -4.025610088842 -49.160026202950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3808 -530.9318 -530.6623 -530.5701 -530.5105 -530.4089 -530.3946 -530.3923 -530.2240 -31.8790 -30.8762 -30.8099 -30.6268 -30.4929 -30.2941 -30.2069 -30.0695 -29.8124 -17.1912 -16.9204 -16.5329 -16.4501 -16.3888 -16.2847 -16.2310 -16.0835 -15.9860 -15.9407 -13.7826 -13.3988 -13.0415 -12.8380 -12.6928 -12.4204 -12.2386 -12.1629 -11.6517 -10.8640 -10.4594 -10.4288 -10.3890 -10.3465 -10.3076 -10.2390 -10.0841 2.8471 3.6092 3.7499 4.4736 4.6818 5.0230 5.8840 6.0854 6.1730 6.4647 7.4001 7.9259 8.2222 8.6159 9.0059 9.0919 9.7225 10.1184 10.3026 20.5958 21.0506 22.1156 22.7478 23.1599 23.3148 23.3523 23.9166 24.0209 24.2286 24.4835 25.0187 25.5571 25.8845 25.9990 26.0383 26.1704 26.7533 26.9202 27.2279 27.5368 28.0766 28.8613 29.1259 29.1839 29.6345 30.1177 30.5453 30.7835 31.4881 31.5030 31.5802 31.8260 32.1114 32.2290 32.5013 32.9214 33.3127 34.2059 34.7227 35.4259 36.9464 37.4041 37.8187 38.1433 39.6067 45.6158 46.7419 46.8599 47.5161 47.6237 47.7548 47.8969 47.9708 47.9787 48.0110 48.0706 48.1821 48.2080 48.2643 48.3457 48.3992 48.5170 48.5647 48.6030 48.7147 48.7578 48.8490 49.0598 49.4798 49.8061 50.3051 51.1305 51.2185 52.3042 52.8177 53.2802 53.4334 53.9285 54.4886 55.1098 64.9201 64.9666 67.7871 68.6773 68.8428 69.1109 69.3832 70.0433 72.2019 72.4156 73.1238 73.3826 73.8226 74.5605 74.7787 74.9670 75.4427 77.7277 79.1189 685.6845 688.2849 689.4366 691.9535 693.1240 693.5883 695.6016 695.8554 698.3376 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907590 0.465690 0.462887 0.505413 0.474989 0.474529 -0.865281 0.474951 -0.908962 0.502645 0.475289 0.501308 -0.893194 0.480847 -0.858838 0.483954 -0.893116 0.481015 -0.926143 0.468559 0.462274 -0.896208 0.470056 0.471128 -0.928499 0.474327 0.464181 0.483791 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9076 0.5343 0.5371 0.4946 0.5250 0.5255 8.8653 0.5250 8.9090 0.4974 0.5247 0.4987 8.8932 0.5192 8.8588 0.5160 8.8931 0.5190 8.9261 0.5314 0.5377 8.8962 0.5299 0.5289 8.9285 0.5257 0.5358 0.5162 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9076 0.4657 0.4629 0.5054 0.4750 0.4745 -0.8653 0.4750 -0.9090 0.5026 0.4753 0.5013 -0.8932 0.4808 -0.8588 0.4840 -0.8931 0.4810 -0.9261 0.4686 0.4623 -0.8962 0.4701 0.4711 -0.9285 0.4743 0.4642 0.4838 1.6418 0.8049 0.7703 0.7720 0.7590 0.7605 1.6938 0.7588 1.6718 0.7727 0.7585 0.7748 1.7066 0.7931 1.7173 0.7505 1.7005 0.7879 1.6428 0.8086 0.8049 1.6841 0.7983 0.7643 1.6434 0.7975 0.8067 0.7507 1.6418 0.8049 0.7703 0.7720 0.7590 0.7605 1.6938 0.7588 1.6718 0.7727 0.7585 0.7748 1.7066 0.7931 1.7173 0.7505 1.7005 0.7879 1.6428 0.8086 0.8049 1.6841 0.7983 0.7643 1.6434 0.7975 0.8067 0.7507 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6716 0.7716 0.1703 0.1312 0.5704 0.2009 0.7572 0.7587 0.7599 0.7597 0.1614 0.5174 0.5213 0.2552 0.2534 0.6302 0.1433 0.1368 0.7512 0.7513 0.6409 0.1334 0.6391 0.6973 0.1056 0.6599 0.7618 0.1258 0.6599 0.6798 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009848245 -686.972737697982 -2.34356 0.56534 -1.77822 0.22889 0.70160 0.93049 -0.20608 0.17755 -0.02853 2.00716 5.10180 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4078,-2.4372,2.0111;-.9814,-2.221,1.2469;-.3765,-3.3988,2.0267;2.7655,1.2505,.7794;-2.2848,1.2613,.8414;-2.543,-2.1497,-.5923;-4.2405,2.0474,-1.4279;-4.9865,2.0673,-.8197;1.8355,.8867,.9528;1.8831,-.1577,.9527;-4.0206,2.9759,-1.5636;1.2301,1.1319,.1396;-2.1757,.9863,-.0752;-2.9343,1.3835,-.5668;4.205,1.8101,.4978;4.2555,2.7129,.8327;-1.7625,-1.6888,-.2683;-2.0164,-.7417,-.1888;1.8658,-1.6154,.818;1.0779,-1.9396,1.3232;1.599,-1.714,-.1137;.5485,-1.3752,-1.7268;-.3199,-1.5907,-1.3264;.5564,-1.8019,-2.5896;.3661,1.3145,-1.039;-.5572,1.3048,-.701;.4634,.4429,-1.476;4.8311,1.3176,1.0409; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 587.0501051779 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.518e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.094 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.4078,-2.4372,2.0111;-.9814,-2.221,1.2469;-.3765,-3.3988,2.0267;2.7655,1.2505,.7794;-2.2848,1.2613,.8414;-2.543,-2.1497,-.5923;-4.2405,2.0474,-1.4279;-4.9865,2.0673,-.8197;1.8355,.8867,.9528;1.8831,-.1577,.9527;-4.0206,2.9759,-1.5636;1.2301,1.1319,.1396;-2.1757,.9863,-.0752;-2.9343,1.3835,-.5668;4.205,1.8101,.4978;4.2555,2.7129,.8327;-1.7625,-1.6888,-.2683;-2.0164,-.7417,-.1888;1.8658,-1.6154,.818;1.0779,-1.9396,1.3232;1.599,-1.714,-.1137;.5485,-1.3752,-1.7268;-.3199,-1.5907,-1.3264;.5564,-1.8019,-2.5896;.3661,1.3145,-1.039;-.5572,1.3048,-.701;.4634,.4429,-1.476;4.8311,1.3176,1.0409; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2011 GEPOL Volume 1058.4751 GEPOL Surface-area 855.8303 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03974516 587.05010518 -1274.08985034 -2103.71193558 829.62208524 -0.13833035 -1369.65501395 682.61526879 2.00648165 44.999968266343 44.999968266343 89.999936532686 -45.133529801188 -4.025351892994 -49.158881694182 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3859 -530.9307 -530.6627 -530.5592 -530.5150 -530.4174 -530.3983 -530.3891 -530.2284 -31.8769 -30.8691 -30.8044 -30.6271 -30.4925 -30.2920 -30.2062 -30.0650 -29.8155 -17.1974 -16.9195 -16.5232 -16.4428 -16.3877 -16.2723 -16.2304 -16.0863 -15.9955 -15.9405 -13.7778 -13.3929 -13.0397 -12.8386 -12.6915 -12.4186 -12.2354 -12.1583 -11.6545 -10.8651 -10.4522 -10.4277 -10.3882 -10.3513 -10.3059 -10.2410 -10.0875 2.8444 3.6070 3.7462 4.4711 4.6732 5.0224 5.8807 6.0841 6.1724 6.4548 7.3868 7.9028 8.2161 8.6026 8.9842 9.0917 9.7140 10.1138 10.2904 20.6054 21.0802 22.1095 22.7536 23.1627 23.3252 23.3371 23.9020 24.0180 24.2272 24.4856 25.0252 25.5554 25.8804 25.9889 26.0319 26.1775 26.7467 26.9283 27.2311 27.5278 28.0562 28.8314 29.0974 29.1854 29.6264 30.1008 30.5038 30.7988 31.4890 31.5070 31.5849 31.8242 32.1174 32.2208 32.4883 32.8887 33.2985 34.2108 34.6799 35.4322 36.8996 37.4214 37.8340 38.1397 39.5803 45.6099 46.7431 46.8603 47.5168 47.6200 47.7479 47.9049 47.9748 47.9786 48.0144 48.0761 48.1925 48.2099 48.2622 48.3510 48.3963 48.5161 48.5583 48.6009 48.7085 48.7499 48.8551 49.0554 49.4754 49.8202 50.2842 51.1122 51.2057 52.2927 52.8266 53.3054 53.4302 53.9486 54.4990 55.0998 64.9165 64.9642 67.7423 68.6681 68.8025 69.0787 69.3743 69.9890 72.1912 72.4205 73.0774 73.3793 73.7712 74.5089 74.7627 74.9648 75.4861 77.6890 79.0897 685.6814 688.2611 689.4242 691.8976 693.0971 693.5900 695.5662 695.8403 698.3207 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907193 0.465838 0.463119 0.505656 0.474346 0.474555 -0.865241 0.475059 -0.909037 0.502802 0.475295 0.501375 -0.893828 0.480579 -0.858885 0.483872 -0.892331 0.480314 -0.925314 0.468848 0.462206 -0.896150 0.469923 0.471169 -0.928872 0.473775 0.464422 0.483699 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9072 0.5342 0.5369 0.4943 0.5257 0.5254 8.8652 0.5249 8.9090 0.4972 0.5247 0.4986 8.8938 0.5194 8.8589 0.5161 8.8923 0.5197 8.9253 0.5312 0.5378 8.8962 0.5301 0.5288 8.9289 0.5262 0.5356 0.5163 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9072 0.4658 0.4631 0.5057 0.4743 0.4746 -0.8652 0.4751 -0.9090 0.5028 0.4753 0.5014 -0.8938 0.4806 -0.8589 0.4839 -0.8923 0.4803 -0.9253 0.4688 0.4622 -0.8962 0.4699 0.4712 -0.9289 0.4738 0.4644 0.4837 1.6425 0.8046 0.7701 0.7718 0.7594 0.7604 1.6939 0.7588 1.6717 0.7725 0.7585 0.7748 1.7050 0.7934 1.7171 0.7506 1.7012 0.7888 1.6437 0.8083 0.8043 1.6840 0.7984 0.7642 1.6430 0.7980 0.8068 0.7507 1.6425 0.8046 0.7701 0.7718 0.7594 0.7604 1.6939 0.7588 1.6717 0.7725 0.7585 0.7748 1.7050 0.7934 1.7171 0.7506 1.7012 0.7888 1.6437 0.8083 0.8043 1.6840 0.7984 0.7642 1.6430 0.7980 0.8068 0.7507 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6722 0.7713 0.1708 0.1304 0.5705 0.2005 0.7577 0.7587 0.7598 0.7596 0.1616 0.5176 0.5211 0.2548 0.2536 0.6304 0.1422 0.1358 0.7513 0.7514 0.6430 0.1330 0.6384 0.6996 0.1028 0.6604 0.7617 0.1281 0.6613 0.6777 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009825476 -686.972798235677 -2.36038 0.56677 -1.79361 0.23552 0.69300 0.92852 -0.17419 0.18409 0.00990 2.01973 5.13374 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3813,-2.4547,2.0153;-.9642,-2.2256,1.262;-.3503,-3.4169,2.0158;2.7562,1.2551,.783;-2.2638,1.2983,.812;-2.5435,-2.1413,-.5595;-4.2597,2.0689,-1.4204;-4.9981,2.0748,-.8018;1.8263,.8811,.936;1.8844,-.1628,.939;-4.0486,3.0004,-1.5472;1.2333,1.1189,.1112;-2.1722,1.0098,-.1027;-2.9403,1.401,-.5855;4.1988,1.8287,.5369;4.2391,2.7271,.8855;-1.7616,-1.6782,-.2424;-2.0126,-.7295,-.1788;1.8799,-1.6219,.8114;1.0962,-1.9513,1.3203;1.6129,-1.7304,-.1184;.536,-1.399,-1.7349;-.3273,-1.6047,-1.3184;.5199,-1.8197,-2.6012;.3781,1.2911,-1.0757;-.5466,1.3009,-.7421;.4666,.4092,-1.4958;4.818,1.3323,1.0845; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.2156654238 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.522e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.123 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3813,-2.4547,2.0153;-.9642,-2.2256,1.262;-.3503,-3.4169,2.0158;2.7562,1.2551,.783;-2.2638,1.2983,.812;-2.5435,-2.1413,-.5595;-4.2597,2.0689,-1.4204;-4.9981,2.0748,-.8018;1.8263,.8811,.936;1.8844,-.1628,.939;-4.0486,3.0004,-1.5472;1.2333,1.1189,.1112;-2.1722,1.0098,-.1027;-2.9403,1.401,-.5855;4.1988,1.8287,.5369;4.2391,2.7271,.8855;-1.7616,-1.6782,-.2424;-2.0126,-.7295,-.1788;1.8799,-1.6219,.8114;1.0962,-1.9513,1.3203;1.6129,-1.7304,-.1184;.536,-1.399,-1.7349;-.3273,-1.6047,-1.3184;.5199,-1.8197,-2.6012;.3781,1.2911,-1.0757;-.5466,1.3009,-.7421;.4666,.4092,-1.4958;4.818,1.3323,1.0845; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2021 GEPOL Volume 1059.8132 GEPOL Surface-area 856.9735 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.03963235 586.21566542 -1273.25529777 -2102.04942695 828.79412918 -0.13851300 -1369.64499308 682.60536073 2.00649610 44.999966384149 44.999966384149 89.999932768298 -45.132168085090 -4.025046873386 -49.157214958476 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3923 -530.9298 -530.6637 -530.5481 -530.5207 -530.4268 -530.4042 -530.3858 -530.2365 -31.8736 -30.8615 -30.7975 -30.6273 -30.4925 -30.2900 -30.2035 -30.0594 -29.8175 -17.2018 -16.9182 -16.5121 -16.4357 -16.3868 -16.2587 -16.2256 -16.0874 -16.0043 -15.9384 -13.7716 -13.3864 -13.0393 -12.8398 -12.6923 -12.4186 -12.2330 -12.1526 -11.6581 -10.8663 -10.4499 -10.4214 -10.3882 -10.3560 -10.3035 -10.2421 -10.0920 2.8395 3.6028 3.7412 4.4668 4.6617 5.0206 5.8757 6.0834 6.1704 6.4435 7.3712 7.8748 8.2081 8.5904 8.9619 9.0930 9.7018 10.1052 10.2797 20.6136 21.1247 22.0999 22.7569 23.1635 23.3197 23.3312 23.8903 24.0107 24.2225 24.4961 25.0324 25.5580 25.8705 25.9707 26.0267 26.1905 26.7366 26.9318 27.2341 27.5295 28.0371 28.7884 29.0530 29.2019 29.6155 30.0857 30.4541 30.8088 31.4844 31.5097 31.6007 31.8242 32.1236 32.2132 32.4686 32.8594 33.2869 34.2340 34.6280 35.4364 36.8404 37.4421 37.8480 38.1485 39.5522 45.6040 46.7416 46.8639 47.5146 47.6157 47.7417 47.9143 47.9740 47.9843 48.0192 48.0830 48.2024 48.2109 48.2615 48.3550 48.3950 48.5143 48.5507 48.6004 48.7028 48.7420 48.8521 49.0493 49.4679 49.8431 50.2728 51.0889 51.1883 52.2769 52.8389 53.3226 53.4296 53.9734 54.5058 55.0908 64.9099 64.9507 67.6966 68.6374 68.7626 69.0236 69.3742 69.9345 72.1837 72.4099 73.0363 73.3684 73.7236 74.4647 74.7465 74.9726 75.5188 77.6209 79.0693 685.6784 688.2333 689.4129 691.8378 693.0578 693.6034 695.5295 695.8305 698.3091 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.906798 0.466040 0.463340 0.505799 0.473724 0.474590 -0.865200 0.475099 -0.909135 0.502981 0.475298 0.501449 -0.894402 0.480317 -0.858903 0.483786 -0.891686 0.479646 -0.924373 0.469165 0.462202 -0.896118 0.469795 0.471314 -0.929359 0.473194 0.464653 0.483582 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9068 0.5340 0.5367 0.4942 0.5263 0.5254 8.8652 0.5249 8.9091 0.4970 0.5247 0.4986 8.8944 0.5197 8.8589 0.5162 8.8917 0.5204 8.9244 0.5308 0.5378 8.8961 0.5302 0.5287 8.9294 0.5268 0.5353 0.5164 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9068 0.4660 0.4633 0.5058 0.4737 0.4746 -0.8652 0.4751 -0.9091 0.5030 0.4753 0.5014 -0.8944 0.4803 -0.8589 0.4838 -0.8917 0.4796 -0.9244 0.4692 0.4622 -0.8961 0.4698 0.4713 -0.9294 0.4732 0.4647 0.4836 1.6434 0.8043 0.7699 0.7717 0.7599 0.7602 1.6940 0.7587 1.6716 0.7722 0.7585 0.7747 1.7036 0.7937 1.7170 0.7506 1.7017 0.7898 1.6448 0.8080 0.8035 1.6838 0.7985 0.7641 1.6424 0.7985 0.8070 0.7508 1.6434 0.8043 0.7699 0.7717 0.7599 0.7602 1.6940 0.7587 1.6716 0.7722 0.7585 0.7747 1.7036 0.7937 1.7170 0.7506 1.7017 0.7898 1.6448 0.8080 0.8035 1.6838 0.7985 0.7641 1.6424 0.7985 0.8070 0.7508 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6727 0.7711 0.1712 0.1295 0.5706 0.2002 0.7583 0.7587 0.7597 0.7596 0.1616 0.5179 0.5205 0.2542 0.2540 0.6307 0.1411 0.1347 0.7514 0.7515 0.6449 0.1327 0.6376 0.7022 0.6608 0.7615 0.1310 0.6629 0.6749 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009803254 -686.972811116417 -2.38633 0.56728 -1.81905 0.24195 0.68476 0.92671 -0.12535 0.19110 0.06575 2.04257 5.19179 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.5439,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9393,1.3913,-.5794;4.1996,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.6199,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.323,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.7780479678 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.518e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.028 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.5439,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9393,1.3913,-.5794;4.1996,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.6199,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.323,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2024 GEPOL Volume 1058.9990 GEPOL Surface-area 856.1897 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.03974000 586.77804797 -1273.81778797 -2103.15695782 829.33916984 -0.13848398 -1369.66254350 682.62280350 2.00647054 44.999966984487 44.999966984487 89.999933968973 -45.134432635222 -4.025387879870 -49.159820515092 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3896 -530.9299 -530.6688 -530.5425 -530.5149 -530.4225 -530.4012 -530.3848 -530.2329 -31.8816 -30.8692 -30.8059 -30.6328 -30.4968 -30.2965 -30.2059 -30.0645 -29.8195 -17.2086 -16.9248 -16.5197 -16.4425 -16.3902 -16.2676 -16.2321 -16.0899 -16.0040 -15.9442 -13.7751 -13.3898 -13.0421 -12.8409 -12.6969 -12.4217 -12.2352 -12.1572 -11.6576 -10.8682 -10.4519 -10.4232 -10.3882 -10.3545 -10.3043 -10.2433 -10.0910 2.8460 3.6071 3.7463 4.4732 4.6719 5.0264 5.8827 6.0861 6.1721 6.4525 7.3858 7.8947 8.2232 8.6043 8.9788 9.1052 9.7278 10.1207 10.2907 20.6074 21.1031 22.1017 22.7483 23.1595 23.3163 23.3290 23.8961 24.0137 24.2237 24.4912 25.0297 25.5591 25.8782 25.9805 26.0292 26.1866 26.7434 26.9329 27.2358 27.5369 28.0499 28.8105 29.0765 29.1983 29.6227 30.0977 30.4840 30.8107 31.4911 31.5195 31.6069 31.8284 32.1234 32.2210 32.4826 32.8842 33.2996 34.2393 34.6552 35.4396 36.8693 37.4460 37.8530 38.1459 39.5739 45.6180 46.7379 46.8585 47.5117 47.6138 47.7466 47.9080 47.9728 47.9798 48.0145 48.0764 48.1940 48.2068 48.2598 48.3535 48.3948 48.5158 48.5524 48.5995 48.7043 48.7451 48.8504 49.0496 49.4722 49.8400 50.2831 51.1006 51.1935 52.2803 52.8379 53.3150 53.4283 53.9692 54.5036 55.0984 64.9179 64.9602 67.7296 68.6782 68.7876 69.0714 69.3949 69.9791 72.1985 72.4225 73.0896 73.3967 73.7768 74.5185 74.7895 74.9848 75.5704 77.6801 79.0984 685.6904 688.2572 689.4330 691.8725 693.0895 693.6279 695.5551 695.8564 698.3188 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907048 0.466022 0.463225 0.505855 0.473783 0.474499 -0.865068 0.475237 -0.909110 0.502899 0.475342 0.501459 -0.894266 0.480554 -0.858912 0.483778 -0.892203 0.479973 -0.924694 0.469070 0.462256 -0.896187 0.469981 0.471202 -0.929292 0.473465 0.464557 0.483624 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9070 0.5340 0.5368 0.4941 0.5262 0.5255 8.8651 0.5248 8.9091 0.4971 0.5247 0.4985 8.8943 0.5194 8.8589 0.5162 8.8922 0.5200 8.9247 0.5309 0.5377 8.8962 0.5300 0.5288 8.9293 0.5265 0.5354 0.5164 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9070 0.4660 0.4632 0.5059 0.4738 0.4745 -0.8651 0.4752 -0.9091 0.5029 0.4753 0.5015 -0.8943 0.4806 -0.8589 0.4838 -0.8922 0.4800 -0.9247 0.4691 0.4623 -0.8962 0.4700 0.4712 -0.9293 0.4735 0.4646 0.4836 1.6429 0.8045 0.7699 0.7717 0.7599 0.7604 1.6945 0.7586 1.6715 0.7724 0.7584 0.7747 1.7041 0.7934 1.7170 0.7506 1.7011 0.7894 1.6445 0.8081 0.8037 1.6838 0.7984 0.7641 1.6424 0.7983 0.8070 0.7508 1.6429 0.8045 0.7699 0.7717 0.7599 0.7604 1.6945 0.7586 1.6715 0.7724 0.7584 0.7747 1.7041 0.7934 1.7170 0.7506 1.7011 0.7894 1.6445 0.8081 0.8037 1.6838 0.7984 0.7641 1.6424 0.7983 0.8070 0.7508 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6725 0.7712 0.1710 0.1299 0.5705 0.2003 0.7582 0.7588 0.7596 0.7595 0.1621 0.5179 0.5206 0.2544 0.2540 0.6298 0.1419 0.1351 0.7514 0.7515 0.6437 0.1328 0.6380 0.7013 0.1004 0.6605 0.7617 0.1302 0.6623 0.6758 0 1 0 2 0 19 1 16 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 22 18 19 18 20 20 21 21 22 21 23 21 26 24 25 24 26 -0.009819948 -686.972823630582 -2.37912 0.56527 -1.81384 0.24402 0.69068 0.93469 -0.13955 0.18693 0.04738 2.04106 5.18796 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.5439,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9393,1.3913,-.5794;4.1996,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.6199,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.323,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 586.7780479678 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-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.518e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.3919,-2.4465,2.0121;-.9708,-2.2208,1.2553;-.362,-3.4085,2.0169;2.7588,1.2531,.7796;-2.2735,1.2856,.8226;-2.5439,-2.1411,-.5713;-4.2491,2.0597,-1.4224;-4.989,2.0727,-.8061;1.8295,.8829,.9401;1.8837,-.1609,.943;-4.0318,2.9891,-1.5503;1.2315,1.1229,.1202;-2.1744,.9998,-.0915;-2.9393,1.3913,-.5794;4.1996,1.8229,.522;4.2413,2.7221,.8672;-1.7614,-1.68,-.253;-2.0125,-.7319,-.1818;1.8758,-1.6199,.8139;1.0903,-1.9471,1.3209;1.6097,-1.7255,-.1167;.542,-1.3917,-1.7303;-.323,-1.6,-1.3203;.5338,-1.8128,-2.5954;.3715,1.2979,-1.0619;-.5523,1.3013,-.7267;.4629,.4196,-1.4869;4.8204,1.3277,1.0686; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2024 GEPOL Volume 1058.9990 GEPOL Surface-area 856.1897 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.03969728 586.77804797 -1273.81774525 -2103.15458206 829.33683681 -0.13848513 -1369.65976786 682.62007058 2.00647450 44.999966983817 44.999966983817 89.999933967634 -45.134355410677 -4.025385450661 -49.159740861338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3849 -530.9285 -530.6658 -530.5416 -530.5143 -530.4216 -530.3962 -530.3807 -530.2309 -31.8796 -30.8685 -30.8052 -30.6317 -30.4955 -30.2949 -30.2049 -30.0632 -29.8181 -17.2070 -16.9231 -16.5189 -16.4421 -16.3894 -16.2669 -16.2316 -16.0888 -16.0029 -15.9429 -13.7740 -13.3892 -13.0413 -12.8401 -12.6961 -12.4205 -12.2342 -12.1562 -11.6564 -10.8671 -10.4511 -10.4223 -10.3872 -10.3536 -10.3029 -10.2414 -10.0899 2.8466 3.6075 3.7467 4.4741 4.6723 5.0267 5.8836 6.0864 6.1725 6.4533 7.3866 7.8954 8.2239 8.6050 8.9796 9.1061 9.7281 10.1218 10.2919 20.6082 21.1037 22.1025 22.7487 23.1602 23.3166 23.3295 23.8970 24.0144 24.2246 24.4919 25.0304 25.5598 25.8791 25.9811 26.0299 26.1873 26.7441 26.9335 27.2363 27.5374 28.0506 28.8113 29.0777 29.1992 29.6236 30.0984 30.4847 30.8117 31.4917 31.5202 31.6076 31.8291 32.1244 32.2218 32.4835 32.8847 33.3007 34.2404 34.6561 35.4404 36.8704 37.4472 37.8538 38.1469 39.5749 45.6189 46.7395 46.8600 47.5124 47.6144 47.7474 47.9087 47.9737 47.9802 48.0151 48.0774 48.1948 48.2075 48.2608 48.3541 48.3954 48.5167 48.5534 48.6004 48.7053 48.7460 48.8512 49.0505 49.4732 49.8414 50.2839 51.1014 51.1944 52.2812 52.8388 53.3158 53.4290 53.9701 54.5046 55.0993 64.9183 64.9608 67.7305 68.6790 68.7884 69.0723 69.3960 69.9799 72.1989 72.4231 73.0908 73.3981 73.7779 74.5193 74.7903 74.9855 75.5708 77.6814 79.1001 685.6925 688.2593 689.4349 691.8753 693.0910 693.6307 695.5567 695.8584 698.3223 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.907033 0.466011 0.463204 0.505823 0.473797 0.474488 -0.865025 0.475218 -0.909058 0.502883 0.475345 0.501451 -0.894283 0.480564 -0.858901 0.483781 -0.892230 0.480006 -0.924715 0.469050 0.462251 -0.896110 0.469950 0.471186 -0.929245 0.473449 0.464523 0.483620 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9070 0.5340 0.5368 0.4942 0.5262 0.5255 8.8650 0.5248 8.9091 0.4971 0.5247 0.4985 8.8943 0.5194 8.8589 0.5162 8.8922 0.5200 8.9247 0.5310 0.5377 8.8961 0.5300 0.5288 8.9292 0.5266 0.5355 0.5164 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9070 0.4660 0.4632 0.5058 0.4738 0.4745 -0.8650 0.4752 -0.9091 0.5029 0.4753 0.5015 -0.8943 0.4806 -0.8589 0.4838 -0.8922 0.4800 -0.9247 0.4690 0.4623 -0.8961 0.4700 0.4712 -0.9292 0.4734 0.4645 0.4836 1.6429 0.8045 0.7700 0.7717 0.7599 0.7604 1.6945 0.7586 1.6715 0.7724 0.7584 0.7747 1.7041 0.7934 1.7170 0.7506 1.7011 0.7893 1.6444 0.8081 0.8037 1.6839 0.7984 0.7642 1.6425 0.7983 0.8071 0.7508 1.6429 0.8045 0.7700 0.7717 0.7599 0.7604 1.6945 0.7586 1.6715 0.7724 0.7584 0.7747 1.7041 0.7934 1.7170 0.7506 1.7011 0.7893 1.6444 0.8081 0.8037 1.6839 0.7984 0.7642 1.6425 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